# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_002rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031863'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T11:02|clau1_002rietveld||id09b
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T11:02
_pd_proc_info_datetime           2020-10-21T11:02
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     57
_refine_ls_goodness_of_fit_all   0.815
_refine_ls_shift/su_max          0.0022
_refine_ls_wR_factor_obs         0.02807
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   5.32240(25)
_cell_length_b                   12.94547(19)
_cell_length_c                   4.53602(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.2890(21)
_cell_angle_gamma                90
_cell_volume                     311.661(8)
_exptl_crystal_density_diffrn    4.2164
_cell_measurement_temperature    293
_cell_measurement_pressure       1.00e5(5)
_diffrn_ambient_pressure         1.00e5(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2552(6) 0.10103(17) 0.0459(7) 1.000 Uiso 0.0100(12) 4
As2 As 0.3577(5) 0.34869(18) 0.0046(7) 1.000 Uiso 0.0100 4
O3 O 0.4472(19) 0.2182(5) 0.065(4) 1.000 Uiso 0.0100 4
O4 O 0.6464(17) 0.3948(8) 0.1664(19) 1.000 Uiso 0.0100 4
O5 O -0.0406(19) 0.1538(9) 0.1457(22) 1.000 Uiso 0.0100 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.827(7) 1_555 1_555 yes
As1 O4 1.775(7) 1_555 4_454 yes
As1 O5 1.805(7) 1_555 1_555 yes
As2 O3 1.771(7) 1_555 1_555 yes
As2 O4 1.758(6) 1_555 1_555 yes
As2 O5 1.754(7) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 99.3(7) 1_555 1_555 4_454 yes
O3 As1 O5 99.7(6) 1_555 1_555 1_555 yes
O4 As1 O5 90.3(5) 4_454 1_555 1_555 yes
O3 As2 O4 92.4(5) 1_555 1_555 1_555 yes
O3 As2 O5 91.6(7) 1_555 1_555 4_554 yes
O4 As2 O5 94.2(4) 1_555 1_555 4_554 yes
As1 O3 As2 129.9(6) 1_555 1_555 1_555 yes
As1 O4 As2 128.8(6) 4_555 1_555 1_555 yes
As1 O5 As2 124.2(6) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(4,4) = 0.339(15); 0:0:C(6,6) = 0.050(16); 
    0:0:C(6,-2) = 0.185(18); 0:0:C(2,-2) = 0.079(10); 0:0:C(4,-4) = -0.296(14); 
    0:0:C(2,2) = -0.232(10); 0:0:C(4,0) = -0.093(13); 0:0:C(6,-6) = 0.592(19); 
    0:0:C(6,4) = 0.183(19); 0:0:C(4,2) = -0.170(15); 0:0:C(6,2) = -0.150(16); 
    0:0:C(6,-4) = -0.301(17); 0:0:C(6,0) = -0.165(17); 0:0:C(2,0) = 0.418(11); 
    0:0:C(4,-2) = -0.176(13); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    95(27), -9(5), 1.45(21), 0.07(8), 12.8(22), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.05597
_refine_ls_R_Fsqd_factor         0.11010
_pd_proc_ls_prof_R_factor        0.01733
_pd_proc_ls_prof_wR_factor       0.02758
_gsas_proc_ls_prof_R_B_factor    0.03199
_gsas_proc_ls_prof_wR_B_factor   0.04683
_pd_proc_ls_prof_wR_expected     0.03490
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 15 terms:
    719.6(14), 433(5), 267(14), -840(16), -3.24(3)e3, 2265(6), 
    13898(8), -733(15), -31186(26), -6949(13), 38018(31), 10611(3), 
    -23754(9), -4528(21), 5.92(4)e3, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             243
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              11
_reflns_limit_l_min              -4
_reflns_limit_l_max              4
_reflns_d_resolution_low         6.473
_reflns_d_resolution_high        1.103

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 112.48222 0 0 0
0.01321 116.30567 0 0 0
0.02202 111.30463 0 0 0
0.03083 108.51447 0 0 0
0.03963 110.3642 0 0 0
0.04844 110.79842 0 0 0
0.05725 108.39515 0 0 0
0.06605 109.88969 0 0 0
0.07486 110.47028 0 0 0
0.08367 109.18808 0 0 0
0.09248 107.97395 0 0 0
0.10128 106.85294 0 0 0
0.11009 106.69209 0 0 0
0.11890 105.95932 0 0 0
0.12770 106.75715 0 0 0
0.13651 105.65688 0 0 0
0.14532 104.47795 0 0 0
0.15413 102.01604 0 0 0
0.16293 101.06598 0 0 0
0.17174 101.83437 0 0 0
0.18055 102.71764 0 0 0
0.18935 103.09509 0 0 0
0.19816 102.49524 0 0 0
0.20697 102.71703 0 0 0
0.21578 103.62587 0 0 0
0.22458 104.33103 0 0 0
0.23339 104.41171 0 0 0
0.24220 104.30595 0 0 0
0.25100 105.43118 0 0 0
0.25981 105.17514 0 0 0
0.26862 104.57137 0 0 0
0.27743 104.971 0 0 0
0.28623 106.49978 0 0 0
0.29504 108.76981 0 0 0
0.30385 109.37727 0 0 0
0.31265 111.34004 0 0 0
0.32146 112.17069 0 0 0
0.33027 112.7641 0 0 0
0.33908 112.7595 0 0 0
0.34788 113.7769 0 0 0
0.35669 113.19993 0 0 0
0.36550 111.53065 0 0 0
0.37430 110.39194 0 0 0
0.38311 110.13676 0 0 0
0.39192 109.50337 0 0 0
0.40073 109.22469 0 0 0
0.40953 108.58839 0 0 0
0.41834 109.37825 0 0 0
0.42715 109.45313 0 0 0
0.43595 109.98988 0 0 0
0.44476 109.73452 0 0 0
0.45357 110.22009 0 0 0
0.46238 110.19973 0 0 0
0.47118 109.77168 0 0 0
0.47999 109.26047 0 0 0
0.48880 110.64912 0 0 0
0.49760 111.40394 0 0 0
0.50641 110.3673 0 0 0
0.51522 108.53237 0 0 0
0.52403 107.45467 0 0 0
0.53283 107.65173 0 0 0
0.54164 108.51413 0 0 0
0.55045 109.64779 0 0 0
0.55925 110.70145 0 0 0
0.56806 109.85759 0 0 0
0.57687 109.35724 0 0 0
0.58568 109.44918 0 0 0
0.59448 109.28895 0 0 0
0.60329 108.91742 0 0 0
0.61210 109.0974 0 0 0
0.62091 109.73083 0 0 0
0.62971 109.71072 0 0 0
0.63852 109.24915 0 0 0
0.64733 109.77335 0 0 0
0.65613 109.79389 0 0 0
0.66494 108.79398 0 0 0
0.67375 108.7117 0 0 0
0.68256 109.52682 0 0 0
0.69136 110.09549 0 0 0
0.70017 109.92444 0 0 0
0.70898 110.03132 0 0 0
0.71778 110.66582 0 0 0
0.72659 111.20568 0 0 0
0.73540 110.07769 0 0 0
0.74421 109.37204 0 0 0
0.75301 109.73442 0 0 0
0.76182 110.45668 0 0 0
0.77063 110.96053 0 0 0
0.77943 111.16006 0 0 0
0.78824 111.17166 0 0 0
0.79705 111.36613 0 0 0
0.80586 113.1573 0 0 0
0.81466 113.98482 0 0 0
0.82347 114.46471 0 0 0
0.83228 113.88754 0 0 0
0.84108 113.91002 0 0 0
0.84989 114.84789 0 0 0
0.85870 115.80869 0 0 0
0.86751 116.13934 0 0 0
0.87631 114.85296 0 0 0
0.88512 114.72288 0 0 0
0.89393 116.18875 0 0 0
0.90273 118.77361 0 0 0
0.91154 119.95021 0 0 0
0.92035 120.64028 0 0 0
0.92916 121.44234 0 0 0
0.93796 122.21942 0 0 0
0.94677 123.8651 0 0 0
0.95558 125.81299 0 0 0
0.96438 126.11246 0 0 0
0.97319 126.72291 0 0 0
0.98200 128.96698 0 0 0
0.99081 133.74268 0 0 0
0.99961 135.61382 0 0 0
1.00842 141.97896 0 0 0
1.01723 146.29048 0 0 0
1.02603 150.74579 0 0 0
1.03484 158.77386 0 0 0
1.04365 167.86676 0 0 0
1.05246 176.43437 0 0 0
1.06126 180.81412 0 0 0
1.07007 190.27771 0 0 0
1.07888 194.45973 0 0 0
1.08768 199.31361 0 0 0
1.09649 205.02046 0 0 0
1.10530 213.57292 0 0 0
1.11411 221.51949 0 0 0
1.12291 228.07314 0 0 0
1.13172 233.59694 0 0 0
1.14053 238.03165 0 0 0
1.14933 241.86369 0 0 0
1.15814 245.4321 0 0 0
1.16695 247.1245 0 0 0
1.17576 248.19524 0 0 0
1.18456 250.17017 0 0 0
1.19337 253.22296 0 0 0
1.20218 254.91165 0 0 0
1.21099 256.15219 0 0 0
1.21979 257.84891 0 0 0
1.22860 260.30896 0 0 0
1.23741 263.19458 0 0 0
1.24621 265.57394 0 0 0
1.25502 267.08829 0 0 0
1.26383 267.8197 0 0 0
1.27264 269.61649 0 0 0
1.28144 270.29715 0 0 0
1.29025 272.311 0 0 0
1.29906 274.14996 0 0 0
1.30786 277.36865 0 0 0
1.31667 279.46997 0 0 0
1.32548 280.49225 0 0 0
1.33429 281.17572 0 0 0
1.34309 282.65219 0 0 0
1.35190 284.97284 0 0 0
1.36071 287.26523 0 0 0
1.36951 288.86255 0 0 0
1.37832 289.75226 0 0 0
1.38713 289.83444 0 0 0
1.39594 291.57071 0 0 0
1.40474 293.66415 0 0 0
1.41355 294.58304 0 0 0
1.42236 295.41147 0 0 0
1.43116 296.92767 0 0 0
1.43997 298.42892 0 0 0
1.44878 299.25137 0 0 0
1.45759 301.01144 0 0 0
1.46639 301.46603 0 0 0
1.47520 302.75183 0 0 0
1.48401 303.72531 0 0 0
1.49281 304.99078 0 0 0
1.50162 306.4194 0 0 0
1.51043 308.37457 0 0 0
1.51924 309.50891 0 0 0
1.52804 308.82486 0 0 0
1.53685 309.07251 0 0 0
1.54566 310.36349 0 0 0
1.55446 311.29724 0 0 0
1.56327 310.98633 0 0 0
1.57208 311.56879 0 0 0
1.58089 313.2175 0 0 0
1.58969 315.29944 0 0 0
1.59850 316.6254 0 0 0
1.60731 317.08685 0 0 0
1.61611 317.50778 0 0 0
1.62492 319.25604 0 0 0
1.63373 320.22104 0 0 0
1.64254 320.80334 0 0 0
1.65134 320.57755 0 0 0
1.66015 321.83273 0 0 0
1.66896 323.98242 0 0 0
1.67776 324.97598 0 0 0
1.68657 324.95621 0 0 0
1.69538 325.2583 0 0 0
1.70419 326.51965 0 0 0
1.71299 327.61151 0 0 0
1.72180 328.34949 0 0 0
1.73061 328.1651 0 0 0
1.73941 328.44974 0 0 0
1.74822 329.31335 0 0 0
1.75703 331.11179 0 0 0
1.76584 332.08939 0 0 0
1.77464 332.47668 0 0 0
1.78345 332.48825 0 0 0
1.79226 332.80817 0 0 0
1.80107 333.64688 0 0 0
1.80987 335.25604 0 0 0
1.81868 336.46991 0 0 0
1.82749 336.05246 0 0 0
1.83629 336.81342 0 0 0
1.84510 338.09167 0 0 0
1.85391 339.64178 0 0 0
1.86272 340.40958 0 0 0
1.87152 340.4422 0 0 0
1.88033 340.82239 0 0 0
1.88914 341.90329 0 0 0
1.89794 342.03806 0 0 0
1.90675 341.92096 0 0 0
1.91556 342.67264 0 0 0
1.92437 343.83743 0 0 0
1.93317 345.23264 0 0 0
1.94198 346.16861 0 0 0
1.95079 345.96115 0 0 0
1.95959 345.43555 0 0 0
1.96840 347.08267 0 0 0
1.97721 348.39752 0 0 0
1.98602 349.25174 0 0 0
1.99482 349.65558 0 0 0
2.00363 350.60266 0 0 0
2.01244 350.61923 0 0 0
2.02124 351.10455 0 0 0
2.03005 351.4133 0 0 0
2.03886 352.40396 0 0 0
2.04767 352.57147 0 0 0
2.05647 354.16302 0 0 0
2.06528 355.35641 0 0 0
2.07409 355.8226 0 0 0
2.08289 355.44519 0 0 0
2.09170 355.90472 0 0 0
2.10051 356.39951 0 0 0
2.10932 357.71939 0 0 0
2.11812 358.26569 0 0 0
2.12693 359.42377 0 0 0
2.13574 360.08398 0 0 0
2.14454 359.97128 0 0 0
2.15335 360.29861 0 0 0
2.16216 360.13913 0 0 0
2.17097 360.02911 0 0 0
2.17977 360.40091 0 0 0
2.18858 361.35706 0 0 0
2.19739 362.79147 0 0 0
2.20619 363.00452 0 0 0
2.21500 363.20416 0 0 0
2.22381 364.30927 0 0 0
2.23262 364.77844 0 0 0
2.24142 365.24051 0 0 0
2.25023 367.31784 0 0 0
2.25904 368.50739 0 0 0
2.26784 368.14899 0 0 0
2.27665 367.16666 0 0 0
2.28546 366.56 0 0 0
2.29427 366.98718 0 0 0
2.30307 367.21689 0 0 0
2.31188 368.17081 0 0 0
2.32069 368.74326 0 0 0
2.32950 369.60309 0 0 0
2.33830 370.52563 0 0 0
2.34711 371.6539 0 0 0
2.35592 372.46909 0 0 0
2.36472 372.74655 0 0 0
2.37353 373.0892 0 0 0
2.38234 373.79782 0 0 0
2.39115 374.01367 0 0 0
2.39995 373.76001 0 0 0
2.40876 373.18982 0 0 0
2.41757 373.67429 378.871918 378.842516 0.002676127
2.42637 374.86856 378.870354 378.840532 0.002667602
2.43518 376.57489 378.889174 378.858924 0.002655514
2.44399 376.77969 378.927756 378.897069 0.002654071
2.45280 376.82166 378.985489 378.954355 0.002653775
2.46160 377.48538 379.061776 379.030185 0.002649109
2.47041 377.90826 379.156032 379.123974 0.002646145
2.47922 378.11084 379.267683 379.235148 0.002644727
2.48802 378.8204 379.396165 379.363142 0.002639773
2.49683 379.5433 379.540937 379.507415 0.002634745
2.50564 379.95276 379.701459 379.667427 0.002631906
2.51445 379.95642 379.877203 379.842648 0.002631881
2.52325 379.99768 380.067658 380.032569 0.002631595
2.53206 380.81665 380.27232 380.236684 0.002625936
2.54087 381.2916 380.490698 380.454502 0.002622665
2.54967 381.58624 380.722309 380.685541 0.00262064
2.55848 381.51175 380.966685 380.929329 0.002621151
2.56729 381.85858 381.223361 381.185404 0.002618771
2.57610 383.07483 381.491894 381.453322 0.002610456
2.58490 383.5723 381.771842 381.732639 0.00260707
2.59371 384.21545 382.062775 382.022926 0.002602706
2.60252 385.40637 382.364273 382.323762 0.002594664
2.61132 385.7666 382.675916 382.634726 0.002592241
2.62013 386.20389 382.997325 382.955439 0.002589306
2.62894 386.28513 383.328096 383.285496 0.002588761
2.63775 386.42645 383.66785 383.624517 0.002587815
2.64655 386.76382 384.016207 383.972123 0.002585557
2.65536 386.4635 384.372813 384.327958 0.002587566
2.66417 386.46521 384.737306 384.69166 0.002587555
2.67297 387.27985 385.109342 385.062882 0.002582112
2.68178 387.60672 385.48858 385.441286 0.002579935
2.69059 387.34171 385.87469 385.826539 0.0025817
2.69940 387.46066 386.267347 386.218315 0.002580907
2.70820 388.18167 386.666243 386.616306 0.002576113
2.71701 388.26431 387.07107 387.020202 0.002575565
2.72582 388.74841 387.481527 387.429703 0.002572358
2.73462 389.32642 387.89731 387.844502 0.002568539
2.74343 390.04016 388.318163 388.264343 0.002563839
2.75224 390.21814 388.743797 388.688934 0.002562669
2.76105 390.77945 389.173941 389.118006 0.002558988
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31.78065 879.784 0 0 0
31.78946 879.38293 0 0 0
31.79827 880.9303 0 0 0
31.80708 879.94318 0 0 0
31.81588 878.4765 0 0 0
31.82469 877.60541 0 0 0
31.83350 879.00256 0 0 0
31.84230 879.45685 0 0 0
31.85111 875.88043 0 0 0
31.85992 875.31512 0 0 0
31.86873 874.50446 0 0 0
31.87753 877.27637 0 0 0
31.88634 881.13922 0 0 0
31.89515 881.59949 0 0 0
31.90395 880.39014 0 0 0
31.91276 878.2691 0 0 0
31.92157 878.41742 0 0 0
31.93038 877.48962 0 0 0
31.93918 875.24213 0 0 0
31.94799 874.95605 0 0 0
31.95680 875.53082 0 0 0
31.96561 875.31451 0 0 0
31.97441 873.78705 0 0 0
31.98322 871.51172 0 0 0
31.99203 870.98456 0 0 0
32.00084 870.41278 0 0 0
32.00964 869.99097 0 0 0
32.01845 870.14343 0 0 0
32.02726 872.78943 0 0 0
32.03606 873.03772 0 0 0
32.04487 867.69611 0 0 0
32.05368 864.71613 0 0 0
32.06249 862.89862 0 0 0
32.07129 863.02063 0 0 0
32.08010 865.41479 0 0 0
32.08890 866.44611 0 0 0
32.09771 865.58368 0 0 0
32.10652 862.96289 0 0 0
32.11533 864.86511 0 0 0
32.12413 868.00446 0 0 0
32.13294 865.12683 0 0 0
32.14175 861.80798 0 0 0
32.15055 865 0 0 0
32.15936 861.79285 0 0 0
32.16817 854.30505 0 0 0
32.17698 855.59259 0 0 0
32.18578 855.52484 0 0 0
32.19459 860.24268 0 0 0
32.20340 864.42206 0 0 0
32.21221 861.03113 0 0 0
32.22101 859.79578 0 0 0
32.22982 860.54718 0 0 0
32.23863 857.88171 0 0 0
32.24744 856.70313 0 0 0
32.25624 858.92126 0 0 0
32.26505 858.50067 0 0 0
32.27386 854.71484 0 0 0
32.28266 858.23962 0 0 0
32.29147 861.94434 0 0 0
32.30028 864.64539 0 0 0
32.30909 863.65448 0 0 0
32.31789 855.98413 0 0 0
32.32670 858.00299 0 0 0
32.33551 859.77582 0 0 0
32.34432 851.14172 0 0 0
32.35312 848.98901 0 0 0
32.36193 855.12488 0 0 0
32.37074 855.99451 0 0 0
32.37954 853.88721 0 0 0
32.38835 853.66077 0 0 0
32.39716 853.33795 0 0 0
32.40596 858.95154 0 0 0
32.41477 857.73999 0 0 0
32.42358 860.15582 0 0 0
32.43238 860.7309 0 0 0
32.44119 860.7854 0 0 0
32.45000 865.36987 0 0 0
32.45880 872.18286 0 0 0
32.46761 885.19153 0 0 0
32.47642 891.06409 0 0 0
32.48523 886.28625 0 0 0
32.49403 884.49634 0 0 0
32.50284 889.2265 0 0 0
32.51165 890.90283 0 0 0
32.52046 867.60443 0 0 0
32.52926 860.38043 0 0 0
32.53807 861.82214 0 0 0
32.54688 864.89948 0 0 0
32.55569 866.72009 0 0 0
32.56449 855.72705 0 0 0
32.57330 859.94324 0 0 0
32.58211 869.52539 0 0 0
32.59092 875.56305 0 0 0
32.59972 870.93304 0 0 0
32.60853 862.70868 0 0 0
32.61734 868.4978 0 0 0
32.62614 873.30096 0 0 0
32.63495 855.05847 0 0 0
32.64376 842.80505 0 0 0
32.65257 852.13403 0 0 0
32.66137 865.8515 0 0 0
32.67018 867.79541 0 0 0
32.67899 852.76257 0 0 0
32.68779 848.117 0 0 0
32.69660 845.81427 0 0 0
32.70541 848.45966 0 0 0
32.71421 856.13068 0 0 0
32.72302 847.80713 0 0 0
32.73183 834.43152 0 0 0
32.74063 828.34058 0 0 0
32.74944 832.00415 0 0 0
32.75825 825.61389 0 0 0
32.76706 811.8515 0 0 0
32.77586 795.64514 0 0 0
32.78467 781.16791 0 0 0
32.79348 781.85632 0 0 0
32.80228 769.87976 0 0 0
32.81109 748.70294 0 0 0
32.81990 725.36603 0 0 0
32.82871 665.70374 0 0 0
32.83751 601.99109 0 0 0
32.84632 538.37891 0 0 0
32.85513 382.55435 0 0 0
32.86394 205.4426 0 0 0
32.87274 200.91422 0 0 0
32.88155 201.80096 0 0 0
32.89036 191.41644 0 0 0
32.89917 181.70338 0 0 0
32.90797 186.1244 0 0 0
32.91678 191.53206 0 0 0
32.92559 196.85031 0 0 0
32.93440 193.48393 0 0 0
32.94320 191.87218 0 0 0
32.95201 192.80722 0 0 0
32.96081 191.31073 0 0 0
32.96962 198.39697 0 0 0
32.97843 206.78214 0 0 0
32.98724 215.68813 0 0 0
32.99604 210.14575 0 0 0
33.00485 194.52414 0 0 0
33.01366 181.37047 0 0 0
33.02246 189.43642 0 0 0
33.03127 201.76523 0 0 0
33.04008 203.12761 0 0 0
33.04888 196.95866 0 0 0
33.05769 198.93079 0 0 0
33.06650 204.18423 0 0 0
33.07531 204.51567 0 0 0
33.08411 203.53139 0 0 0
33.09292 187.44437 0 0 0
33.10173 170.92583 0 0 0
33.11054 171.68434 0 0 0
33.11934 186.41557 0 0 0
33.12815 186.02803 0 0 0
33.13696 174.96526 0 0 0
33.14577 175.26959 0 0 0
33.15457 182.97745 0 0 0
33.16338 187.45413 0 0 0
33.17219 203.00587 0 0 0
33.18100 199.86276 0 0 0
33.18980 181.54585 0 0 0
33.19861 178.94679 0 0 0
33.20742 184.16859 0 0 0
33.21623 192.68771 0 0 0
33.22503 199.43431 0 0 0
33.23384 199.34177 0 0 0
33.24265 187.38783 0 0 0
33.25145 187.48166 0 0 0
33.26026 186.35475 0 0 0
33.26907 188.2301 0 0 0
33.27787 196.02754 0 0 0
33.28668 188.43242 0 0 0
33.29549 182.49419 0 0 0
33.30430 185.45981 0 0 0
33.31310 188.86684 0 0 0
33.32191 192.66342 0 0 0
33.33071 198.33528 0 0 0
33.33952 193.24693 0 0 0
33.34833 184.07726 0 0 0
33.35714 178.16922 0 0 0
33.36594 176.87756 0 0 0
33.37475 177.99422 0 0 0
33.38356 183.46605 0 0 0
33.39236 195.00533 0 0 0
33.40117 194.77475 0 0 0
33.40998 187.79376 0 0 0
33.41879 191.68063 0 0 0
33.42759 186.98703 0 0 0
33.43640 182.55411 0 0 0
33.44521 187.95468 0 0 0
33.45402 205.14085 0 0 0
33.46282 215.04607 0 0 0
33.47163 216.56297 0 0 0
33.48044 218.23109 0 0 0
33.48925 202.3896 0 0 0
33.49805 197.04663 0 0 0
33.50686 188.89069 0 0 0
33.51567 186.75717 0 0 0
33.52448 182.92288 0 0 0
33.53328 179.10007 0 0 0
33.54209 177.59273 0 0 0
33.55090 174.34715 0 0 0
33.55970 169.05269 0 0 0
33.56851 175.98936 0 0 0
33.57732 192.08324 0 0 0
33.58612 205.32176 0 0 0
33.59493 203.29955 0 0 0
33.60374 188.35242 0 0 0
33.61254 180.15884 0 0 0
33.62135 184.94136 0 0 0
33.63016 196.78723 0 0 0
33.63897 205.68108 0 0 0
33.64777 198.16835 0 0 0
33.65658 191.26184 0 0 0
33.66539 197.14565 0 0 0
33.67419 211.62767 0 0 0
33.68300 218.02916 0 0 0
33.69181 222.04265 0 0 0
33.70062 211.5302 0 0 0
33.70942 214.09334 0 0 0
33.71823 215.3019 0 0 0
33.72704 208.15456 0 0 0
33.73584 197.47983 0 0 0
33.74465 194.18636 0 0 0
33.75346 194.82877 0 0 0
33.76227 211.81348 0 0 0
33.77107 220.34648 0 0 0
33.77988 216.34837 0 0 0
33.78869 222.05496 0 0 0
33.79750 209.88678 0 0 0
33.80630 199.1693 0 0 0
33.81511 206.17535 0 0 0
33.82392 223.4037 0 0 0
33.83273 213.70422 0 0 0
33.84153 193.39992 0 0 0
33.85034 195.06349 0 0 0
33.85915 203.74934 0 0 0
33.86795 203.1046 0 0 0
33.87676 177.38634 0 0 0
33.88557 162.66666 0 0 0
33.89437 170.79865 0 0 0
33.90318 179.76637 0 0 0
33.91199 175.0999 0 0 0
33.92079 175.19016 0 0 0
33.92960 176.93214 0 0 0
33.93841 191.83286 0 0 0
33.94722 198.88893 0 0 0
33.95602 202.06062 0 0 0
33.96483 200.74301 0 0 0
33.97364 180.95638 0 0 0
33.98244 184.21309 0 0 0
33.99125 204.99564 0 0 0
34.00006 211.22112 0 0 0
34.00887 203.73727 0 0 0
34.01767 184.85417 0 0 0
34.02648 172.24051 0 0 0
34.03529 168.40488 0 0 0
34.04410 180.15796 0 0 0
34.05290 203.90671 0 0 0
34.06171 223.70052 0 0 0
34.07052 229.2908 0 0 0
34.07933 231.98999 0 0 0
34.08813 218.51065 0 0 0
34.09694 202.5361 0 0 0
34.10575 200.40157 0 0 0
34.11456 200.15446 0 0 0
34.12336 195.32362 0 0 0
34.13217 194.53174 0 0 0
34.14098 198.55331 0 0 0
34.14978 205.08911 0 0 0
34.15859 205.31377 0 0 0
34.16740 193.73413 0 0 0
34.17621 188.93083 0 0 0
34.18501 207.36198 0 0 0
34.19382 214.38763 0 0 0
34.20262 229.6541 0 0 0
34.21143 226.10278 0 0 0
34.22024 207.45721 0 0 0
34.22905 198.69215 0 0 0
34.23785 189.04117 0 0 0
34.24666 195.98987 0 0 0
34.25547 199.66707 0 0 0
34.26427 191.41496 0 0 0
34.27308 182.52284 0 0 0
34.28189 183.17287 0 0 0
34.29069 189.3351 0 0 0
34.29950 188.52908 0 0 0
34.30831 180.4787 0 0 0
34.31712 185.19682 0 0 0
34.32592 203.465 0 0 0
34.33473 206.11769 0 0 0
34.34354 194.83067 0 0 0
34.35235 195.26659 0 0 0
34.36115 203.17845 0 0 0
34.36996 218.25963 0 0 0
34.37877 213.77072 0 0 0
34.38758 206.53046 0 0 0
34.39638 205.98575 0 0 0
34.40519 209.60263 0 0 0
34.41400 199.00616 0 0 0
34.42281 183.65054 0 0 0
34.43161 176.09435 0 0 0
34.44042 187.62816 0 0 0
34.44923 197.85747 0 0 0
34.45804 207.92946 0 0 0
34.46684 215.96756 0 0 0
34.47565 202.70726 0 0 0
34.48445 205.77579 0 0 0
34.49326 216.82364 0 0 0
34.50207 211.77739 0 0 0
34.51088 214.58115 0 0 0
34.51968 221.96756 0 0 0
34.52849 242.40677 0 0 0
34.53730 246.23404 0 0 0
34.54610 245.03087 0 0 0
34.55491 248.77492 0 0 0
34.56372 234.10408 0 0 0
34.57252 208.59363 0 0 0
34.58133 210.58507 0 0 0
34.59014 213.61536 0 0 0
34.59895 209.14113 0 0 0
34.60775 216.47531 0 0 0
34.61656 215.81265 0 0 0
34.62537 212.40016 0 0 0
34.63418 210.84244 0 0 0
34.64298 208.20259 0 0 0
34.65179 210.72591 0 0 0
34.66060 208.05666 0 0 0
34.66941 209.56111 0 0 0
34.67821 206.5358 0 0 0
34.68702 201.76781 0 0 0
34.69583 211.17604 0 0 0
34.70463 223.91451 0 0 0
34.71344 222.36989 0 0 0
34.72225 213.14903 0 0 0
34.73106 206.09129 0 0 0
34.73986 206.78123 0 0 0
34.74867 203.01097 0 0 0
34.75748 207.739 0 0 0
34.76629 215.02287 0 0 0
34.77509 210.85783 0 0 0
34.78390 205.16887 0 0 0
34.79271 210.56976 0 0 0
34.80151 225.91144 0 0 0
34.81032 218.73892 0 0 0
34.81913 206.72992 0 0 0
34.82793 201.77206 0 0 0
34.83674 200.47774 0 0 0
34.84555 206.95105 0 0 0
34.85435 218.20099 0 0 0
34.86316 223.46945 0 0 0
34.87197 219.63297 0 0 0
34.88077 201.38509 0 0 0
34.88958 190.0679 0 0 0
34.89839 188.45285 0 0 0
34.90720 193.76341 0 0 0
34.91600 204.83664 0 0 0
34.92481 201.50534 0 0 0
34.93362 201.41853 0 0 0
34.94243 217.58113 0 0 0
34.95123 233.06117 0 0 0
34.96004 232.37424 0 0 0
34.96885 221.1443 0 0 0
34.97766 213.79294 0 0 0
34.98646 211.38199 0 0 0
34.99527 212.7849 0 0 0
35.00408 212.0983 0 0 0
35.01289 212.57922 0 0 0
35.02169 216.6647 0 0 0
35.03050 225.47369 0 0 0
35.03931 222.1118 0 0 0
35.04812 209.2354 0 0 0
35.05692 199.2198 0 0 0
35.06573 193.78918 0 0 0
35.07453 193.11771 0 0 0
35.08334 194.29788 0 0 0
35.09215 196.43465 0 0 0
35.10096 194.17213 0 0 0
35.10976 194.47258 0 0 0
35.11857 193.36302 0 0 0
35.12738 201.65701 0 0 0
35.13618 211.73297 0 0 0
35.14499 220.45154 0 0 0
35.15380 221.40526 0 0 0
35.16260 211.82468 0 0 0
35.17141 205.64069 0 0 0
35.18022 210.49258 0 0 0
35.18903 218.10764 0 0 0
35.19783 228.71654 0 0 0
35.20664 229.03436 0 0 0
35.21545 222.70671 0 0 0
35.22425 219.21419 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_004rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031865'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T10:56|clau1_004rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T10:56
_pd_proc_info_datetime           2020-10-21T10:56
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     62
_refine_ls_goodness_of_fit_all   0.718
_refine_ls_shift/su_max          0.0006
_refine_ls_wR_factor_obs         0.02508
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   5.2379(4)
_cell_length_b                   12.75457(17)
_cell_length_c                   4.49625(22)
_cell_angle_alpha                90
_cell_angle_beta                 94.413(3)
_cell_angle_gamma                90
_cell_volume                     299.489(10)
_exptl_crystal_density_diffrn    4.3878
_cell_measurement_temperature    293
_cell_measurement_pressure       9.6e5(5)
_diffrn_ambient_pressure         9.6e5(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2580(8) 0.09841(15) 0.0498(4) 1.000 Uiso 0.0110(10) 4
As2 As 0.3509(6) 0.35202(16) 0.0071(4) 1.000 Uiso 0.0110 4
O3 O 0.4171(25) 0.2188(4) 0.0871(25) 1.000 Uiso 0.0110 4
O4 O 0.6589(17) 0.3967(8) 0.1633(14) 1.000 Uiso 0.0110 4
O5 O -0.0485(17) 0.1424(10) 0.1382(16) 1.000 Uiso 0.0110 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.749(6) 1_555 1_555 yes
As1 O4 1.776(5) 1_555 4_454 yes
As1 O5 1.774(6) 1_555 1_555 yes
As2 O3 1.766(6) 1_555 1_555 yes
As2 O4 1.802(6) 1_555 1_555 yes
As2 O5 1.780(6) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 99.4(5) 1_555 1_555 4_454 yes
O3 As1 O5 97.7(6) 1_555 1_555 1_555 yes
O4 As1 O5 90.4(4) 4_454 1_555 1_555 yes
O3 As2 O4 93.9(5) 1_555 1_555 1_555 yes
O3 As2 O5 99.3(6) 1_555 1_555 4_554 yes
O4 As2 O5 91.7(4) 1_555 1_555 4_554 yes
As1 O3 As2 137.8(7) 1_555 1_555 1_555 yes
As1 O4 As2 125.3(5) 4_555 1_555 1_555 yes
As1 O5 As2 124.0(6) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(4,4) = 0.881(15); 0:0:C(6,6) = 0.383(13); 
    0:0:C(6,-2) = 0.054(16); 0:0:C(2,-2) = 0.399(9); 0:0:C(4,-4) = 0.208(12); 
    0:0:C(2,2) = 0.707(9); 0:0:C(4,0) = 0.083(13); 0:0:C(6,-6) = -0.289(17); 
    0:0:C(6,4) = -0.007(18); 0:0:C(4,2) = 0.054(13); 0:0:C(6,2) = 0.009(15); 
    0:0:C(6,-4) = 0.005(15); 0:0:C(6,0) = -0.105(16); 0:0:C(2,0) = 0.505(11); 
    0:0:C(4,-2) = -0.024(12); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    4.8(4)e2, -70(6), 3.90(29), 60.49(9), -5.4(22), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.05325
_refine_ls_R_Fsqd_factor         0.10166
_pd_proc_ls_prof_R_factor        0.01579
_pd_proc_ls_prof_wR_factor       0.02487
_gsas_proc_ls_prof_R_B_factor    0.02574
_gsas_proc_ls_prof_wR_B_factor   0.03652
_pd_proc_ls_prof_wR_expected     0.03545
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 20 terms:
    695.9(13), 307(7), -613(21), 1.40(7)e3, 1.686(8)e4, -2.204(18)e4, 
    -1.5080(7)e5, 1.4223(6)e5, 6.4095(8)e5, -4.6847(18)e5, -1.507328(26)e6, 
    8.4506(8)e5, 2.07054(7)e6, -8.1739(11)e5, -1.64906(10)e6, 
    3.4920(20)e5, 7.0179(4)e5, 5.48(11)e3, -1.2237(12)e5, -3.551(23)e4, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             189
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              -3
_reflns_limit_l_max              3
_reflns_d_resolution_low         6.377
_reflns_d_resolution_high        1.184

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 106.2352 0 0 0
0.01320 103.66692 0 0 0
0.02201 103.10173 0 0 0
0.03081 103.21276 0 0 0
0.03961 102.09218 0 0 0
0.04841 101.90839 0 0 0
0.05721 102.79491 0 0 0
0.06602 106.1789 0 0 0
0.07482 107.79392 0 0 0
0.08362 108.78307 0 0 0
0.09242 106.40212 0 0 0
0.10122 104.48788 0 0 0
0.11003 103.63107 0 0 0
0.11883 103.30737 0 0 0
0.12763 103.66911 0 0 0
0.13643 103.92597 0 0 0
0.14523 103.18611 0 0 0
0.15404 103.12768 0 0 0
0.16284 103.66429 0 0 0
0.17164 104.91698 0 0 0
0.18044 104.96548 0 0 0
0.18925 105.62775 0 0 0
0.19805 105.63298 0 0 0
0.20685 105.53353 0 0 0
0.21565 106.20969 0 0 0
0.22445 107.83527 0 0 0
0.23326 108.79157 0 0 0
0.24206 110.05354 0 0 0
0.25086 111.23485 0 0 0
0.25966 111.51656 0 0 0
0.26846 110.24506 0 0 0
0.27727 110.72678 0 0 0
0.28607 110.8372 0 0 0
0.29487 109.27177 0 0 0
0.30367 109.04932 0 0 0
0.31248 110.17182 0 0 0
0.32128 110.60157 0 0 0
0.33008 111.12637 0 0 0
0.33888 111.19029 0 0 0
0.34768 111.93987 0 0 0
0.35649 111.08657 0 0 0
0.36529 111.62537 0 0 0
0.37409 111.94528 0 0 0
0.38289 113.17075 0 0 0
0.39169 111.88346 0 0 0
0.40050 111.24974 0 0 0
0.40930 111.93372 0 0 0
0.41810 112.69264 0 0 0
0.42690 111.67559 0 0 0
0.43570 111.74618 0 0 0
0.44451 112.10072 0 0 0
0.45331 111.92036 0 0 0
0.46211 110.55984 0 0 0
0.47091 108.87592 0 0 0
0.47972 108.57214 0 0 0
0.48852 109.17404 0 0 0
0.49732 109.57142 0 0 0
0.50612 109.06885 0 0 0
0.51492 110.56882 0 0 0
0.52373 111.01385 0 0 0
0.53253 111.58955 0 0 0
0.54133 112.35855 0 0 0
0.55013 111.82593 0 0 0
0.55893 109.93787 0 0 0
0.56774 109.47234 0 0 0
0.57654 109.17015 0 0 0
0.58534 109.74603 0 0 0
0.59414 109.32787 0 0 0
0.60295 109.62469 0 0 0
0.61175 110.58192 0 0 0
0.62055 110.8735 0 0 0
0.62935 109.62521 0 0 0
0.63815 108.80019 0 0 0
0.64696 109.19581 0 0 0
0.65576 110.15353 0 0 0
0.66456 110.76132 0 0 0
0.67336 111.40591 0 0 0
0.68216 110.98885 0 0 0
0.69097 111.25455 0 0 0
0.69977 111.01904 0 0 0
0.70857 111.66063 0 0 0
0.71737 110.78084 0 0 0
0.72617 110.54913 0 0 0
0.73498 110.60668 0 0 0
0.74378 111.40248 0 0 0
0.75258 112.31097 0 0 0
0.76138 112.56553 0 0 0
0.77019 111.83414 0 0 0
0.77899 111.68676 0 0 0
0.78779 111.45267 0 0 0
0.79659 112.23576 0 0 0
0.80539 112.85327 0 0 0
0.81420 113.71081 0 0 0
0.82300 113.90401 0 0 0
0.83180 113.48788 0 0 0
0.84060 114.16917 0 0 0
0.84940 114.88725 0 0 0
0.85821 114.87755 0 0 0
0.86701 115.75178 0 0 0
0.87581 118.96272 0 0 0
0.88461 120.82455 0 0 0
0.89342 121.36989 0 0 0
0.90222 120.98208 0 0 0
0.91102 122.04312 0 0 0
0.91982 123.06406 0 0 0
0.92862 123.34493 0 0 0
0.93743 124.74711 0 0 0
0.94623 129.40816 0 0 0
0.95503 132.7812 0 0 0
0.96383 134.77875 0 0 0
0.97263 132.64343 0 0 0
0.98144 132.67191 0 0 0
0.99024 134.54662 0 0 0
0.99904 137.79196 0 0 0
1.00784 139.30583 0 0 0
1.01664 144.77663 0 0 0
1.02545 150.98676 0 0 0
1.03425 157.95566 0 0 0
1.04305 161.53152 0 0 0
1.05185 167.95047 0 0 0
1.06066 174.69301 0 0 0
1.06946 186.76292 0 0 0
1.07826 193.15208 0 0 0
1.08706 197.21764 0 0 0
1.09586 201.60182 0 0 0
1.10467 207.83072 0 0 0
1.11347 216.53442 0 0 0
1.12227 222.42221 0 0 0
1.13107 228.24564 0 0 0
1.13987 232.33775 0 0 0
1.14868 236.12422 0 0 0
1.15748 237.84973 0 0 0
1.16628 240.06125 0 0 0
1.17508 242.86487 0 0 0
1.18389 244.23962 0 0 0
1.19269 246.72212 0 0 0
1.20149 248.24762 0 0 0
1.21029 249.98135 0 0 0
1.21909 252.66782 0 0 0
1.22790 255.68727 0 0 0
1.23670 258.5679 0 0 0
1.24550 260.58405 0 0 0
1.25430 262.95633 0 0 0
1.26310 264.24457 0 0 0
1.27191 265.96487 0 0 0
1.28071 266.03802 0 0 0
1.28951 267.15991 0 0 0
1.29831 268.94174 0 0 0
1.30711 271.53052 0 0 0
1.31592 273.54276 0 0 0
1.32472 274.75851 0 0 0
1.33352 277.63089 0 0 0
1.34232 278.93497 0 0 0
1.35113 279.67932 0 0 0
1.35993 280.19751 0 0 0
1.36873 282.03903 0 0 0
1.37753 283.61377 0 0 0
1.38633 284.87543 0 0 0
1.39514 285.35678 0 0 0
1.40394 286.33289 0 0 0
1.41274 287.59872 0 0 0
1.42154 288.70538 0 0 0
1.43034 290.49133 0 0 0
1.43915 290.40381 0 0 0
1.44795 291.40771 0 0 0
1.45675 293.27881 0 0 0
1.46555 295.52011 0 0 0
1.47436 296.62561 0 0 0
1.48316 296.48834 0 0 0
1.49196 296.51114 0 0 0
1.50076 297.41531 0 0 0
1.50956 299.07379 0 0 0
1.51837 299.99945 0 0 0
1.52717 301.42371 0 0 0
1.53597 302.77286 0 0 0
1.54477 304.76089 0 0 0
1.55357 305.24252 0 0 0
1.56238 305.01212 0 0 0
1.57118 306.07486 0 0 0
1.57998 306.85345 0 0 0
1.58878 307.2056 0 0 0
1.59758 308.08463 0 0 0
1.60639 309.84415 0 0 0
1.61519 311.73846 0 0 0
1.62399 312.97589 0 0 0
1.63279 313.66519 0 0 0
1.64160 313.54047 0 0 0
1.65040 313.79132 0 0 0
1.65920 315.12689 0 0 0
1.66800 315.7562 0 0 0
1.67680 316.66339 0 0 0
1.68561 316.8826 0 0 0
1.69441 318.28778 0 0 0
1.70321 318.70743 0 0 0
1.71201 319.16949 0 0 0
1.72081 319.49677 0 0 0
1.72962 320.76678 0 0 0
1.73842 320.67569 0 0 0
1.74722 320.22263 0 0 0
1.75602 320.81671 0 0 0
1.76483 322.98419 0 0 0
1.77363 324.49634 0 0 0
1.78243 325.94498 0 0 0
1.79123 327.98456 0 0 0
1.80003 328.3046 0 0 0
1.80884 327.98352 0 0 0
1.81764 329.10239 0 0 0
1.82644 330.26019 0 0 0
1.83524 330.49774 0 0 0
1.84404 331.58533 0 0 0
1.85285 333.05069 0 0 0
1.86165 332.9248 0 0 0
1.87045 331.8399 0 0 0
1.87925 332.22964 0 0 0
1.88805 333.91953 0 0 0
1.89686 335.25256 0 0 0
1.90566 335.517 0 0 0
1.91446 335.11099 0 0 0
1.92326 335.38498 0 0 0
1.93207 336.08435 0 0 0
1.94087 338.04388 0 0 0
1.94967 338.50879 0 0 0
1.95847 338.77692 0 0 0
1.96727 339.90164 0 0 0
1.97608 341.40714 0 0 0
1.98488 342.35974 0 0 0
1.99368 342.31073 0 0 0
2.00248 342.20047 0 0 0
2.01128 342.81586 0 0 0
2.02009 344.06656 0 0 0
2.02889 343.96841 0 0 0
2.03769 344.51758 0 0 0
2.04649 344.97714 0 0 0
2.05530 344.80682 0 0 0
2.06410 345.59946 0 0 0
2.07290 346.0704 0 0 0
2.08170 347.1391 0 0 0
2.09050 348.20566 0 0 0
2.09931 349.34366 0 0 0
2.10811 349.2388 0 0 0
2.11691 349.22037 0 0 0
2.12571 350.27811 0 0 0
2.13451 351.13495 0 0 0
2.14332 351.38351 0 0 0
2.15212 350.77646 0 0 0
2.16092 351.66434 0 0 0
2.16972 352.95447 0 0 0
2.17852 354.01416 0 0 0
2.18733 355.28577 0 0 0
2.19613 355.79193 0 0 0
2.20493 356.08539 0 0 0
2.21373 355.68265 0 0 0
2.22254 356.05884 0 0 0
2.23134 356.76419 0 0 0
2.24014 358.30682 0 0 0
2.24894 358.19836 0 0 0
2.25774 357.47101 0 0 0
2.26655 358.22675 0 0 0
2.27535 359.98734 0 0 0
2.28415 360.46091 0 0 0
2.29295 360.11575 0 0 0
2.30175 360.41193 0 0 0
2.31056 361.97867 0 0 0
2.31936 362.71075 0 0 0
2.32816 362.91119 0 0 0
2.33696 363.43765 0 0 0
2.34576 363.89999 0 0 0
2.35457 364.90665 0 0 0
2.36337 365.56049 0 0 0
2.37217 365.4509 0 0 0
2.38097 365.19547 0 0 0
2.38978 366.01495 0 0 0
2.39858 367.09079 0 0 0
2.40738 366.60123 0 0 0
2.41618 366.31195 377.577763 377.535116 0.002729914
2.42498 366.74466 376.268933 376.225852 0.002726693
2.43379 367.13501 375.092553 375.049031 0.002723794
2.44259 367.63635 374.042 373.998029 0.002720079
2.45139 368.53882 373.110852 373.066424 0.002713418
2.46019 368.33109 372.29298 372.248088 0.002714949
2.46899 368.4303 371.582381 371.537017 0.002714218
2.47780 369.1012 370.973359 370.927514 0.002709284
2.48660 369.57428 370.460394 370.41406 0.002705816
2.49540 369.26279 370.038188 369.991356 0.002708098
2.50420 369.16257 369.701599 369.65426 0.002708834
2.51301 370.35519 369.445725 369.397869 0.002700111
2.52181 370.80942 369.265835 369.217454 0.002696803
2.53061 370.56161 369.157381 369.108465 0.002698607
2.53941 372.27188 369.11599 369.066529 0.002686209
2.54821 374.29083 369.137468 369.087452 0.002671719
2.55702 374.95197 369.217787 369.167205 0.002667008
2.56582 374.9809 369.353076 369.301917 0.002666802
2.57462 374.76022 369.539634 369.487888 0.002668373
2.58342 375.11252 369.773905 369.721559 0.002665867
2.59222 375.43723 370.052482 369.999526 0.002663561
2.60103 377.43457 370.372101 370.318521 0.002649466
2.60983 377.28406 370.729638 370.675423 0.002650523
2.61863 376.25723 371.122116 371.067253 0.002657756
2.62743 375.89307 371.546683 371.491158 0.002660331
2.63624 376.72333 372.000608 371.944409 0.002654468
2.64504 377.9162 372.481272 372.424384 0.002646089
2.65384 378.961 372.986224 372.928634 0.002638794
2.66264 379.30646 373.513083 373.454775 0.002636391
2.67144 379.39096 374.059593 374.000552 0.002635803
2.68025 379.06708 374.623589 374.563799 0.002638056
2.68905 379.55237 375.203068 375.142514 0.002634683
2.69785 379.71848 375.796073 375.734737 0.00263353
2.70665 380.13837 376.400756 376.338622 0.002630621
2.71545 379.67889 377.015385 376.952434 0.002633805
2.72426 380.27158 377.638279 377.574493 0.0026297
2.73306 381.38144 378.267915 378.203276 0.002622047
2.74186 381.98694 378.902793 378.83728 0.002617891
2.75066 382.78625 379.541517 379.475111 0.002612424
2.75946 382.27277 380.182748 380.115428 0.002615933
2.76827 381.86084 380.825293 380.757036 0.002618755
2.77707 381.52347 381.467963 381.398748 0.002621071
2.78587 382.21667 382.109659 382.039462 0.002616317
2.79467 382.90765 382.749357 382.678155 0.002611596
2.80348 383.9035 383.386114 383.313882 0.002604821
2.81228 384.47171 384.019038 383.94575 0.002600972
2.82108 385.58469 384.64729 384.572919 0.002593464
2.82988 385.86938 385.270077 385.194595 0.002591551
2.83868 385.26993 385.886726 385.810105 0.002595583
2.84749 385.13599 386.496557 386.418767 0.002596485
2.85629 385.8313 387.098962 387.019973 0.002591806
2.86509 385.82242 387.693379 387.613158 0.002591866
2.87389 385.73587 388.279299 388.197813 0.002592448
2.88269 386.40723 388.856275 388.77349 0.002587943
2.89150 387.53217 389.423891 389.33977 0.002580431
2.90030 388.44601 389.981767 389.896273 0.00257436
2.90910 389.55295 390.52955 390.442644 0.002567045
2.91790 389.95581 391.066986 390.978628 0.002564393
2.92670 390.47986 391.5938 391.503947 0.002560952
2.93551 390.41312 392.109772 392.018379 0.002561389
2.94431 390.66562 392.614699 392.521722 0.002559734
2.95311 390.46283 393.108463 393.013853 0.002561063
2.96191 390.46069 393.59092 393.494627 0.002561077
2.97072 390.40057 394.061988 393.96396 0.002561472
2.97952 391.04608 394.521598 394.42178 0.002557243
2.98832 391.32816 394.969698 394.868033 0.0025554
2.99712 391.77209 395.406307 395.302735 0.002552504
3.00592 392.60251 395.831423 395.725881 0.002547105
3.01473 393.74942 396.24508 396.137504 0.002539686
3.02353 393.56506 396.647324 396.537644 0.002540876
3.03233 393.10623 397.038259 396.926403 0.002543842
3.04113 393.08652 397.41797 397.303862 0.002543969
3.04993 393.74542 397.786567 397.670128 0.002539712
3.05874 394.4744 398.144183 398.02533 0.002535019
3.06754 394.5737 398.490977 398.369621 0.002534381
3.07634 394.28046 398.827112 398.703161 0.002536266
3.08514 394.08441 399.152763 399.026119 0.002537527
3.09395 394.96161 399.468111 399.338671 0.002531892
3.10275 395.83185 399.773382 399.641038 0.002526325
3.11155 396.42307 400.080321 399.933418 0.002522558
3.12035 396.48505 400.366156 400.216032 0.002522163
3.12915 396.96198 400.64258 400.489106 0.002519133
3.13796 397.99408 400.90984 400.75288 0.0025126
3.14676 397.72369 401.168196 401.007605 0.002514308
3.15556 397.97021 401.41791 401.253535 0.002512751
3.16436 398.27652 401.659249 401.490928 0.002510818
3.17316 399.53162 401.892481 401.720041 0.002502931
3.18197 399.70856 402.117905 401.941162 0.002501823
3.19077 400.31116 402.335799 402.154557 0.002498057
3.19957 400.27896 402.546456 402.360508 0.002498258
3.20837 400.10825 402.750166 402.559289 0.002499324
3.21717 399.77722 402.947245 402.751201 0.002501393
3.22598 400.2959 403.137987 402.936523 0.002498152
3.23478 401.35959 403.322705 403.115548 0.002491531
3.24358 402.10486 403.501708 403.288565 0.002486913
3.25238 401.68759 403.675302 403.455861 0.002489497
3.26119 401.14075 403.843815 403.617739 0.002492891
3.26999 401.25717 404.007559 403.774485 0.002492167
3.27879 401.90808 404.166854 403.926392 0.002488131
3.28759 402.37436 404.322017 404.073743 0.002485248
3.29639 402.82544 404.473383 404.21684 0.002482465
3.30520 403.71735 404.621269 404.355962 0.00247698
3.31400 403.99786 404.766008 404.491399 0.002475261
3.32280 404.10284 404.907925 404.62343 0.002474618
3.33160 404.13028 405.047357 404.752339 0.00247445
3.34040 404.45667 405.184642 404.878405 0.002472453
3.34921 404.6821 405.320118 405.0019 0.002471075
3.35801 405.18539 405.454129 405.123097 0.002468006
3.36681 405.13425 405.587021 405.242259 0.002468318
3.37561 406.30884 405.719159 405.359657 0.002461182
3.38442 405.89133 405.850903 405.475546 0.002463714
3.39322 405.96747 405.990426 405.590184 0.002463252
3.40202 405.81451 406.122572 405.703818 0.00246418
3.41082 406.46442 406.255488 405.816697 0.00246024
3.41962 407.0058 406.389594 405.929063 0.002456967
3.42843 407.62427 406.525329 406.041152 0.00245324
3.43723 407.72693 406.663154 406.153189 0.002452622
3.44603 407.77298 406.80358 406.26541 0.002452345
3.45483 407.91315 406.947139 406.37803 0.002451502
3.46363 408.6012 407.094423 406.491266 0.002447374
3.47244 408.68073 407.246073 406.605321 0.002446898
3.48124 408.85193 407.402826 406.720408 0.002445873
3.49004 409.27673 407.565492 406.83672 0.002443335
3.49884 409.79703 407.735007 406.954452 0.002440232
3.50764 409.89474 407.912452 407.073788 0.002439651
3.51645 409.93942 408.099086 407.194905 0.002439385
3.52525 410.8082 408.296426 407.317986 0.002434226
3.53405 411.42807 408.506275 407.443195 0.002430559
3.54285 411.17407 408.730838 407.570694 0.00243206
3.55166 411.07111 408.972831 407.700635 0.002432669
3.56046 411.55936 409.235685 407.833178 0.002429783
3.56926 411.93066 409.523733 407.96846 0.002427593
3.57806 412.08307 409.842583 408.106623 0.002426695
3.58686 412.92667 410.199576 408.247794 0.002421737
3.59567 413.40134 410.604548 408.392104 0.002418957
3.60447 413.45868 411.070841 408.539673 0.002418621
3.61327 413.54031 411.616987 408.690613 0.002418144
3.62207 414.69772 412.269375 408.845032 0.002411395
3.63087 415.32346 413.067147 409.003027 0.002407762
3.63968 415.9903 414.074603 409.164704 0.002403902
3.64848 416.71805 415.422083 409.330147 0.002399704
3.65728 417.81723 417.446496 409.499443 0.002393391
3.66608 419.1358 421.078918 409.672666 0.002385862
3.67489 421.90622 428.566296 409.849894 0.002370195
3.68369 426.96426 444.019069 410.031194 0.002342116
3.69249 441.64026 472.242267 410.216627 0.002264286
3.70129 480.57965 514.493251 410.406241 0.002080821
3.71009 557.02441 562.373789 410.6001 0.001795253
3.71890 630.97284 593.42586 410.798243 0.001584854
3.72770 621.72168 583.866794 411.000709 0.001608437
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35.07205 199.62828 0 0 0
35.08085 206.79128 0 0 0
35.08965 212.50249 0 0 0
35.09845 217.84738 0 0 0
35.10725 223.26309 0 0 0
35.11606 223.07292 0 0 0
35.12486 215.32768 0 0 0
35.13366 210.27373 0 0 0
35.14246 203.46011 0 0 0
35.15126 199.95093 0 0 0
35.16007 199.86998 0 0 0
35.16887 204.32138 0 0 0
35.17767 206.76428 0 0 0
35.18647 208.16251 0 0 0
35.19528 218.60655 0 0 0
35.20408 231.7739 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_007rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031868'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T10:46|clau1_007rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T10:46
_pd_proc_info_datetime           2020-10-21T10:46
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     62
_refine_ls_goodness_of_fit_all   0.826
_refine_ls_shift/su_max          0.0014
_refine_ls_wR_factor_obs         0.02896
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   5.1081(5)
_cell_length_b                   12.49492(17)
_cell_length_c                   4.4239(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.591(5)
_cell_angle_gamma                90
_cell_volume                     281.453(15)
_exptl_crystal_density_diffrn    4.6690
_cell_measurement_temperature    293
_cell_measurement_pressure       3.1e6(5)
_diffrn_ambient_pressure         3.1e6(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2673(12) 0.09520(19) 0.0413(6) 1.000 Uiso 0.0044(12) 4
As2 As 0.3493(9) 0.35504(22) 0.0096(7) 1.000 Uiso 0.0044 4
O3 O 0.426(3) 0.2201(5) 0.095(4) 1.000 Uiso 0.0044 4
O4 O 0.6514(24) 0.4119(13) 0.1465(19) 1.000 Uiso 0.0044 4
O5 O -0.0379(25) 0.1421(15) 0.1429(24) 1.000 Uiso 0.0044 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.767(7) 1_555 1_555 yes
As1 O4 1.801(7) 1_555 4_454 yes
As1 O5 1.757(8) 1_555 1_555 yes
As2 O3 1.765(7) 1_555 1_555 yes
As2 O4 1.762(8) 1_555 1_555 yes
As2 O5 1.765(7) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 106.5(8) 1_555 1_555 4_454 yes
O3 As1 O5 94.6(9) 1_555 1_555 1_555 yes
O4 As1 O5 92.0(6) 4_454 1_555 1_555 yes
O3 As2 O4 97.9(7) 1_555 1_555 1_555 yes
O3 As2 O5 97.6(10) 1_555 1_555 4_554 yes
O4 As2 O5 88.1(5) 1_555 1_555 4_554 yes
As1 O3 As2 136.3(8) 1_555 1_555 1_555 yes
As1 O4 As2 121.6(6) 4_555 1_555 1_555 yes
As1 O5 As2 127.1(8) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.321(18); 0:0:C(4,4) = 0.776(24); 
    0:0:C(6,-2) = 0.116(22); 0:0:C(2,-2) = 0.273(13); 0:0:C(4,-4) = 0.160(18); 
    0:0:C(2,2) = 0.775(14); 0:0:C(4,0) = 0.218(20); 0:0:C(6,-6) = -0.335(24); 
    0:0:C(6,4) = 0.200(23); 0:0:C(4,2) = 0.035(17); 0:0:C(6,2) = 0.094(19); 
    0:0:C(6,-4) = 0.067(20); 0:0:C(6,0) = 0.303(24); 0:0:C(2,0) = 0.815(15); 
    0:0:C(4,-2) = -0.009(15); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    5.9(5)e2, -97(9), 5.4(4), 0.91(10), 13.5(28), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.07742
_refine_ls_R_Fsqd_factor         0.40688
_pd_proc_ls_prof_R_factor        0.01715
_pd_proc_ls_prof_wR_factor       0.02882
_gsas_proc_ls_prof_R_B_factor    0.03466
_gsas_proc_ls_prof_wR_B_factor   0.05075
_pd_proc_ls_prof_wR_expected     0.03558
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 20 terms:
    708.9(14), 363(8), -498(24), -7.4(8)e2, 1.330(10)e4, 7.73(21)e3, 
    -1.1803(8)e5, -4.871(7)e4, 5.0237(9)e5, 2.0683(20)e5, -1.20054(3)e6, 
    -5.7063(9)e5, 1.70272(8)e6, 9.7236(12)e5, -1.42458(11)e6, 
    -9.7789(23)e5, 6.4967(5)e5, 5.3050(13)e5, -1.2448(14)e5, 
    -1.1952(26)e5, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             189
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              -3
_reflns_limit_l_max              3
_reflns_d_resolution_low         6.247
_reflns_d_resolution_high        1.160

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 95.441895 0 0 0
0.01320 97.928665 0 0 0
0.02201 100.79749 0 0 0
0.03081 100.10526 0 0 0
0.03961 102.04884 0 0 0
0.04841 101.61761 0 0 0
0.05721 100.78333 0 0 0
0.06602 101.20455 0 0 0
0.07482 103.7799 0 0 0
0.08362 105.12316 0 0 0
0.09242 104.17648 0 0 0
0.10122 104.49293 0 0 0
0.11003 104.29294 0 0 0
0.11883 105.04158 0 0 0
0.12763 107.1882 0 0 0
0.13643 108.70911 0 0 0
0.14523 107.44729 0 0 0
0.15404 104.55784 0 0 0
0.16284 104.44054 0 0 0
0.17164 103.02327 0 0 0
0.18044 101.70907 0 0 0
0.18925 102.11245 0 0 0
0.19805 103.19265 0 0 0
0.20685 103.81104 0 0 0
0.21565 103.5958 0 0 0
0.22445 103.53064 0 0 0
0.23326 103.06411 0 0 0
0.24206 103.32948 0 0 0
0.25086 103.84129 0 0 0
0.25966 104.32355 0 0 0
0.26846 103.34958 0 0 0
0.27727 104.27457 0 0 0
0.28607 106.4152 0 0 0
0.29487 109.42864 0 0 0
0.30367 110.49406 0 0 0
0.31248 110.86243 0 0 0
0.32128 111.77717 0 0 0
0.33008 110.41348 0 0 0
0.33888 110.18324 0 0 0
0.34768 108.69215 0 0 0
0.35649 108.85268 0 0 0
0.36529 109.91958 0 0 0
0.37409 109.63516 0 0 0
0.38289 108.58932 0 0 0
0.39169 108.65665 0 0 0
0.40050 109.26467 0 0 0
0.40930 109.27263 0 0 0
0.41810 109.35997 0 0 0
0.42690 109.8404 0 0 0
0.43570 110.90617 0 0 0
0.44451 110.68241 0 0 0
0.45331 109.78136 0 0 0
0.46211 108.82809 0 0 0
0.47091 107.98468 0 0 0
0.47972 108.22935 0 0 0
0.48852 108.37689 0 0 0
0.49732 108.45805 0 0 0
0.50612 107.65849 0 0 0
0.51492 107.2522 0 0 0
0.52373 107.41998 0 0 0
0.53253 107.80028 0 0 0
0.54133 108.13667 0 0 0
0.55013 108.32935 0 0 0
0.55893 108.55235 0 0 0
0.56774 109.03625 0 0 0
0.57654 109.60363 0 0 0
0.58534 109.87168 0 0 0
0.59414 110.87917 0 0 0
0.60295 110.66081 0 0 0
0.61175 110.01655 0 0 0
0.62055 108.67894 0 0 0
0.62935 108.49648 0 0 0
0.63815 107.97169 0 0 0
0.64696 107.7277 0 0 0
0.65576 109.18841 0 0 0
0.66456 109.43578 0 0 0
0.67336 108.33849 0 0 0
0.68216 107.62463 0 0 0
0.69097 108.08703 0 0 0
0.69977 108.52869 0 0 0
0.70857 108.96523 0 0 0
0.71737 109.05147 0 0 0
0.72617 109.2625 0 0 0
0.73498 109.00481 0 0 0
0.74378 108.8825 0 0 0
0.75258 109.72169 0 0 0
0.76138 110.17364 0 0 0
0.77019 109.29697 0 0 0
0.77899 108.75642 0 0 0
0.78779 109.15553 0 0 0
0.79659 110.03578 0 0 0
0.80539 111.07652 0 0 0
0.81420 112.58749 0 0 0
0.82300 113.39138 0 0 0
0.83180 112.96944 0 0 0
0.84060 112.29893 0 0 0
0.84940 112.4931 0 0 0
0.85821 113.14661 0 0 0
0.86701 114.02195 0 0 0
0.87581 115.60863 0 0 0
0.88461 116.97271 0 0 0
0.89342 117.37569 0 0 0
0.90222 117.7763 0 0 0
0.91102 119.23026 0 0 0
0.91982 121.13535 0 0 0
0.92862 122.31583 0 0 0
0.93743 122.64684 0 0 0
0.94623 123.72108 0 0 0
0.95503 124.21149 0 0 0
0.96383 126.23237 0 0 0
0.97263 128.73238 0 0 0
0.98144 130.93242 0 0 0
0.99024 131.40356 0 0 0
0.99904 132.6544 0 0 0
1.00784 138.28523 0 0 0
1.01664 140.55716 0 0 0
1.02545 146.403 0 0 0
1.03425 155.16234 0 0 0
1.04305 163.68265 0 0 0
1.05185 170.99052 0 0 0
1.06066 175.22482 0 0 0
1.06946 183.86848 0 0 0
1.07826 189.09421 0 0 0
1.08706 194.23079 0 0 0
1.09586 200.40193 0 0 0
1.10467 207.48166 0 0 0
1.11347 214.47026 0 0 0
1.12227 220.52007 0 0 0
1.13107 225.05391 0 0 0
1.13987 228.25838 0 0 0
1.14868 230.77504 0 0 0
1.15748 234.74667 0 0 0
1.16628 238.01508 0 0 0
1.17508 241.65512 0 0 0
1.18389 243.76929 0 0 0
1.19269 245.99893 0 0 0
1.20149 247.1091 0 0 0
1.21029 250.4324 0 0 0
1.21909 252.98518 0 0 0
1.22790 254.36986 0 0 0
1.23670 255.98082 0 0 0
1.24550 257.9122 0 0 0
1.25430 259.59964 0 0 0
1.26310 260.64218 0 0 0
1.27191 262.4653 0 0 0
1.28071 265.2951 0 0 0
1.28951 268.09335 0 0 0
1.29831 269.68604 0 0 0
1.30711 270.98105 0 0 0
1.31592 272.22772 0 0 0
1.32472 273.66409 0 0 0
1.33352 275.00653 0 0 0
1.34232 277.98199 0 0 0
1.35113 280.00452 0 0 0
1.35993 281.42441 0 0 0
1.36873 281.69635 0 0 0
1.37753 282.98959 0 0 0
1.38633 284.33783 0 0 0
1.39514 285.97137 0 0 0
1.40394 286.28076 0 0 0
1.41274 287.32913 0 0 0
1.42154 289.12146 0 0 0
1.43034 291.02408 0 0 0
1.43915 291.89642 0 0 0
1.44795 291.99954 0 0 0
1.45675 292.5983 0 0 0
1.46555 294.15805 0 0 0
1.47436 296.03088 0 0 0
1.48316 297.50784 0 0 0
1.49196 298.67538 0 0 0
1.50076 299.74606 0 0 0
1.50956 300.04092 0 0 0
1.51837 300.83554 0 0 0
1.52717 302.00137 0 0 0
1.53597 303.53229 0 0 0
1.54477 304.39771 0 0 0
1.55357 306.40793 0 0 0
1.56238 306.4126 0 0 0
1.57118 306.41891 0 0 0
1.57998 307.24908 0 0 0
1.58878 310.46439 0 0 0
1.59758 312.18356 0 0 0
1.60639 313.13431 0 0 0
1.61519 313.60013 0 0 0
1.62399 314.78201 0 0 0
1.63279 315.45349 0 0 0
1.64160 315.36697 0 0 0
1.65040 314.52551 0 0 0
1.65920 314.86816 0 0 0
1.66800 315.85416 0 0 0
1.67680 316.74698 0 0 0
1.68561 318.20123 0 0 0
1.69441 320.3468 0 0 0
1.70321 321.46078 0 0 0
1.71201 321.56702 0 0 0
1.72081 320.10342 0 0 0
1.72962 320.82513 0 0 0
1.73842 321.30322 0 0 0
1.74722 322.20987 0 0 0
1.75602 322.8533 0 0 0
1.76483 324.70679 0 0 0
1.77363 325.78619 0 0 0
1.78243 326.82233 0 0 0
1.79123 328.013 0 0 0
1.80003 328.4743 0 0 0
1.80884 328.35229 0 0 0
1.81764 329.61362 0 0 0
1.82644 331.02792 0 0 0
1.83524 331.56583 0 0 0
1.84404 331.63995 0 0 0
1.85285 333.05981 0 0 0
1.86165 333.70621 0 0 0
1.87045 335.24991 0 0 0
1.87925 335.73969 0 0 0
1.88805 335.93933 0 0 0
1.89686 335.75076 0 0 0
1.90566 335.61026 0 0 0
1.91446 336.32318 0 0 0
1.92326 337.59814 0 0 0
1.93207 338.65967 0 0 0
1.94087 339.44876 0 0 0
1.94967 339.89862 0 0 0
1.95847 339.63745 0 0 0
1.96727 340.35077 0 0 0
1.97608 342.5079 0 0 0
1.98488 343.90863 0 0 0
1.99368 344.44937 0 0 0
2.00248 344.14682 0 0 0
2.01128 344.74765 0 0 0
2.02009 345.2883 0 0 0
2.02889 345.22031 0 0 0
2.03769 345.54327 0 0 0
2.04649 346.45523 0 0 0
2.05530 347.29971 0 0 0
2.06410 348.34039 0 0 0
2.07290 348.74789 0 0 0
2.08170 349.36325 0 0 0
2.09050 349.44769 0 0 0
2.09931 350.24249 0 0 0
2.10811 351.62003 0 0 0
2.11691 351.97165 0 0 0
2.12571 351.57956 0 0 0
2.13451 352.48022 0 0 0
2.14332 353.07019 0 0 0
2.15212 353.05939 0 0 0
2.16092 353.79053 0 0 0
2.16972 354.83481 0 0 0
2.17852 355.84311 0 0 0
2.18733 357.71695 0 0 0
2.19613 358.47684 0 0 0
2.20493 357.87955 0 0 0
2.21373 357.15411 0 0 0
2.22254 358.72427 0 0 0
2.23134 359.43311 0 0 0
2.24014 360.05783 0 0 0
2.24894 360.4845 0 0 0
2.25774 360.68741 0 0 0
2.26655 360.25546 364.606405 364.60532 0.00277581
2.27535 360.76575 364.602442 364.601344 0.00277188
2.28415 362.78125 364.633602 364.632492 0.00275648
2.29295 363.89969 364.697973 364.696849 0.00274801
2.30175 363.60727 364.793711 364.792574 0.00275022
2.31056 363.52307 364.919054 364.917904 0.00275086
2.31936 364.02829 365.0723 365.071136 0.00274704
2.32816 364.14148 365.251816 365.250637 0.00274619
2.33696 363.6763 365.45603 365.454837 0.0027497
2.34576 363.99606 365.683436 365.682229 0.00274728
2.35457 365.17819 365.932597 365.931376 0.00273839
2.36337 366.44717 366.20212 366.200883 0.00272891
2.37217 367.36441 366.490681 366.489429 0.00272209
2.38097 367.582 366.796994 366.795726 0.00272048
2.38978 367.71826 367.119859 367.118575 0.00271947
2.39858 367.28589 367.458098 367.456798 0.00272267
2.40738 368.08817 367.810594 367.809277 0.00271674
2.41618 369.09335 368.176264 368.174931 0.00270934
2.42498 369.418 368.554113 368.552763 0.00270696
2.43379 369.9162 368.943151 368.941783 0.00270331
2.44259 370.10706 369.342441 369.341056 0.00270192
2.45139 370.33429 369.751104 369.7497 0.00270026
2.46019 371.74292 370.168272 370.16685 0.00269003
2.46899 373.40857 370.593165 370.591724 0.00267803
2.47780 374.00189 371.024999 371.023539 0.00267378
2.48660 374.14398 371.463042 371.461563 0.00267277
2.49540 374.24463 371.906582 371.905083 0.00267205
2.50420 374.87131 372.354988 372.353467 0.00266758
2.51301 374.64682 372.822941 372.806074 0.00266918
2.52181 374.86447 373.279296 373.262301 0.00266763
2.53061 375.5462 373.738709 373.721583 0.00266279
2.53941 376.5874 374.200655 374.183397 0.00265543
2.54821 376.53049 374.664629 374.647237 0.00265583
2.55702 376.73615 375.130148 375.11262 0.00265438
2.56582 376.43149 375.596745 375.579081 0.00265653
2.57462 376.457 376.064029 376.046225 0.00265635
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33.04756 194.80836 0 0 0
33.05636 194.77019 0 0 0
33.06516 203.56566 0 0 0
33.07397 211.48647 0 0 0
33.08277 219.30215 0 0 0
33.09157 220.1991 0 0 0
33.10037 215.64143 0 0 0
33.10917 212.51526 0 0 0
33.11798 207.63918 0 0 0
33.12678 206.12444 0 0 0
33.13558 212.59201 0 0 0
33.14438 211.3703 0 0 0
33.15318 200.87172 0 0 0
33.16199 197.57199 0 0 0
33.17079 198.98323 0 0 0
33.17959 196.45178 0 0 0
33.18839 195.61258 0 0 0
33.19720 197.35139 0 0 0
33.20600 194.67325 0 0 0
33.21480 197.86748 0 0 0
33.22360 203.5419 0 0 0
33.23240 200.90488 0 0 0
33.24121 197.50362 0 0 0
33.25001 200.24617 0 0 0
33.25881 196.98489 0 0 0
33.26761 188.0249 0 0 0
33.27641 183.48424 0 0 0
33.28522 189.55476 0 0 0
33.29402 188.93446 0 0 0
33.30282 174.39624 0 0 0
33.31162 175.21501 0 0 0
33.32042 193.36804 0 0 0
33.32923 192.99434 0 0 0
33.33803 198.43301 0 0 0
33.34683 198.3866 0 0 0
33.35563 202.85948 0 0 0
33.36444 213.85753 0 0 0
33.37324 206.91971 0 0 0
33.38204 189.14619 0 0 0
33.39084 185.59424 0 0 0
33.39964 198.57472 0 0 0
33.40845 201.017 0 0 0
33.41725 207.93712 0 0 0
33.42605 210.97038 0 0 0
33.43485 205.01614 0 0 0
33.44365 197.94612 0 0 0
33.45246 205.27202 0 0 0
33.46126 213.25366 0 0 0
33.47006 213.05229 0 0 0
33.47886 204.66104 0 0 0
33.48766 199.31311 0 0 0
33.49647 189.60811 0 0 0
33.50527 188.19345 0 0 0
33.51407 195.48602 0 0 0
33.52287 199.22313 0 0 0
33.53168 196.2785 0 0 0
33.54048 194.73969 0 0 0
33.54928 199.80859 0 0 0
33.55808 202.8004 0 0 0
33.56688 198.30276 0 0 0
33.57569 196.02846 0 0 0
33.58449 192.48932 0 0 0
33.59329 190.36447 0 0 0
33.60209 192.16936 0 0 0
33.61089 194.10869 0 0 0
33.61970 202.28584 0 0 0
33.62850 212.62021 0 0 0
33.63730 215.72078 0 0 0
33.64610 207.56187 0 0 0
33.65491 197.72636 0 0 0
33.66371 200.22136 0 0 0
33.67251 207.50584 0 0 0
33.68131 200.4138 0 0 0
33.69011 196.22105 0 0 0
33.69892 204.97269 0 0 0
33.70772 213.66827 0 0 0
33.71652 214.73741 0 0 0
33.72532 216.38351 0 0 0
33.73412 212.93607 0 0 0
33.74293 198.93881 0 0 0
33.75173 191.46327 0 0 0
33.76053 196.25151 0 0 0
33.76933 194.86565 0 0 0
33.77813 187.42891 0 0 0
33.78694 187.99953 0 0 0
33.79574 198.72012 0 0 0
33.80454 203.58495 0 0 0
33.81334 206.02086 0 0 0
33.82215 201.42262 0 0 0
33.83095 193.23254 0 0 0
33.83975 196.82547 0 0 0
33.84855 210.12859 0 0 0
33.85735 214.95085 0 0 0
33.86616 207.14168 0 0 0
33.87496 201.14142 0 0 0
33.88376 194.71147 0 0 0
33.89256 191.54071 0 0 0
33.90136 190.1019 0 0 0
33.91017 194.23666 0 0 0
33.91897 203.4861 0 0 0
33.92777 206.63428 0 0 0
33.93657 202.52544 0 0 0
33.94537 199.45544 0 0 0
33.95418 198.91272 0 0 0
33.96298 201.98485 0 0 0
33.97178 214.87097 0 0 0
33.98058 224.15257 0 0 0
33.98939 226.17026 0 0 0
33.99819 226.04524 0 0 0
34.00699 218.75923 0 0 0
34.01579 208.33539 0 0 0
34.02459 204.05788 0 0 0
34.03340 202.88202 0 0 0
34.04220 208.0811 0 0 0
34.05100 208.71677 0 0 0
34.05980 207.3438 0 0 0
34.06860 200.04544 0 0 0
34.07741 195.61958 0 0 0
34.08621 198.7565 0 0 0
34.09501 205.17773 0 0 0
34.10381 210.87785 0 0 0
34.11262 214.30226 0 0 0
34.12142 211.83813 0 0 0
34.13022 221.73215 0 0 0
34.13902 218.48686 0 0 0
34.14782 208.8662 0 0 0
34.15663 214.5663 0 0 0
34.16543 216.47963 0 0 0
34.17423 203.81108 0 0 0
34.18303 200.45851 0 0 0
34.19183 207.63152 0 0 0
34.20064 209.12303 0 0 0
34.20944 199.7412 0 0 0
34.21824 187.90761 0 0 0
34.22704 193.26663 0 0 0
34.23584 194.40814 0 0 0
34.24465 201.112 0 0 0
34.25345 199.3347 0 0 0
34.26225 199.39729 0 0 0
34.27105 203.95349 0 0 0
34.27986 203.06599 0 0 0
34.28866 192.34355 0 0 0
34.29746 191.60434 0 0 0
34.30626 198.57195 0 0 0
34.31506 204.83885 0 0 0
34.32387 203.8208 0 0 0
34.33267 201.63858 0 0 0
34.34147 200.77243 0 0 0
34.35027 200.95682 0 0 0
34.35907 201.55739 0 0 0
34.36788 207.40259 0 0 0
34.37668 212.34853 0 0 0
34.38548 211.66476 0 0 0
34.39428 211.19656 0 0 0
34.40308 209.77153 0 0 0
34.41189 205.82695 0 0 0
34.42069 203.80472 0 0 0
34.42949 205.27524 0 0 0
34.43829 200.47417 0 0 0
34.44710 196.06197 0 0 0
34.45590 197.74176 0 0 0
34.46470 200.67532 0 0 0
34.47350 199.91141 0 0 0
34.48230 190.70113 0 0 0
34.49111 188.21945 0 0 0
34.49991 194.79323 0 0 0
34.50871 203.07593 0 0 0
34.51751 199.80038 0 0 0
34.52631 198.25568 0 0 0
34.53512 202.16019 0 0 0
34.54392 212.09126 0 0 0
34.55272 213.72641 0 0 0
34.56152 210.63594 0 0 0
34.57033 201.84846 0 0 0
34.57913 204.43864 0 0 0
34.58793 212.2186 0 0 0
34.59673 213.84367 0 0 0
34.60553 213.59178 0 0 0
34.61434 215.08705 0 0 0
34.62314 220.55975 0 0 0
34.63194 229.60703 0 0 0
34.64074 229.67545 0 0 0
34.64954 228.93863 0 0 0
34.65835 235.67223 0 0 0
34.66715 227.92509 0 0 0
34.67595 214.10854 0 0 0
34.68475 199.24937 0 0 0
34.69355 188.56711 0 0 0
34.70236 192.9971 0 0 0
34.71116 207.15714 0 0 0
34.71996 213.73357 0 0 0
34.72876 216.18489 0 0 0
34.73757 220.06189 0 0 0
34.74637 212.75911 0 0 0
34.75517 217.31406 0 0 0
34.76397 218.84439 0 0 0
34.77277 216.56349 0 0 0
34.78158 209.58093 0 0 0
34.79038 198.4445 0 0 0
34.79918 192.73764 0 0 0
34.80798 203.25621 0 0 0
34.81678 217.88498 0 0 0
34.82559 232.35928 0 0 0
34.83439 241.44655 0 0 0
34.84319 238.17638 0 0 0
34.85199 238.18925 0 0 0
34.86079 232.69324 0 0 0
34.86960 223.31006 0 0 0
34.87840 212.50688 0 0 0
34.88720 212.29097 0 0 0
34.89600 208.53398 0 0 0
34.90481 227.91919 0 0 0
34.91361 242.36284 0 0 0
34.92241 224.27924 0 0 0
34.93121 219.04028 0 0 0
34.94001 222.53094 0 0 0
34.94882 213.82175 0 0 0
34.95762 209.41379 0 0 0
34.96642 208.59763 0 0 0
34.97522 211.41354 0 0 0
34.98402 212.16232 0 0 0
34.99283 207.2701 0 0 0
35.00163 201.1084 0 0 0
35.01043 199.67445 0 0 0
35.01923 212.53676 0 0 0
35.02804 221.84042 0 0 0
35.03684 221.6498 0 0 0
35.04564 215.26651 0 0 0
35.05444 208.42331 0 0 0
35.06324 204.75089 0 0 0
35.07205 203.92932 0 0 0
35.08085 209.03349 0 0 0
35.08965 204.27203 0 0 0
35.09845 206.96846 0 0 0
35.10725 218.45671 0 0 0
35.11606 223.50687 0 0 0
35.12486 225.42294 0 0 0
35.13366 216.40015 0 0 0
35.14246 213.38672 0 0 0
35.15126 221.67426 0 0 0
35.16007 228.52522 0 0 0
35.16887 230.84807 0 0 0
35.17767 227.38599 0 0 0
35.18647 218.91718 0 0 0
35.19528 217.04335 0 0 0
35.20408 214.76295 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_006rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031867'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T10:50|clau1_006rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T10:50
_pd_proc_info_datetime           2020-10-21T10:50
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     62
_refine_ls_goodness_of_fit_all   0.975
_refine_ls_shift/su_max          0.0006
_refine_ls_wR_factor_obs         0.03401
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   5.1421(5)
_cell_length_b                   12.56168(22)
_cell_length_c                   4.4451(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.552(5)
_cell_angle_gamma                90
_cell_volume                     286.221(17)
_exptl_crystal_density_diffrn    4.5912
_cell_measurement_temperature    293
_cell_measurement_pressure       2.42e6(5)
_diffrn_ambient_pressure         2.42e6(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2595(13) 0.09607(21) 0.0373(6) 1.000 Uiso 0.0208(14) 4
As2 As 0.3541(11) 0.35465(25) 0.0013(6) 1.000 Uiso 0.0208 4
O3 O 0.4301(21) 0.2183(4) 0.0320(27) 1.000 Uiso 0.0208 4
O4 O 0.6592(20) 0.4084(14) 0.1411(13) 1.000 Uiso 0.0208 4
O5 O -0.0406(24) 0.1512(15) 0.1315(18) 1.000 Uiso 0.0208 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.770(4) 1_555 1_555 yes
As1 O4 1.797(4) 1_555 4_454 yes
As1 O5 1.771(4) 1_555 1_555 yes
As2 O3 1.760(4) 1_555 1_555 yes
As2 O4 1.774(4) 1_555 1_555 yes
As2 O5 1.772(4) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 96.8(8) 1_555 1_555 4_454 yes
O3 As1 O5 96.1(8) 1_555 1_555 1_555 yes
O4 As1 O5 93.2(4) 4_454 1_555 1_555 yes
O3 As2 O4 99.1(8) 1_555 1_555 1_555 yes
O3 As2 O5 87.1(8) 1_555 1_555 4_554 yes
O4 As2 O5 90.8(5) 1_555 1_555 4_554 yes
As1 O3 As2 137.6(6) 1_555 1_555 1_555 yes
As1 O4 As2 120.6(5) 4_555 1_555 1_555 yes
As1 O5 As2 122.6(6) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.646(19); 0:0:C(4,4) = 1.049(26); 
    0:0:C(6,-2) = 0.105(21); 0:0:C(2,-2) = 0.380(14); 0:0:C(4,-4) = 0.176(18); 
    0:0:C(2,2) = 0.989(15); 0:0:C(4,0) = 0.373(18); 0:0:C(6,-6) = -0.398(25); 
    0:0:C(6,4) = -0.051(25); 0:0:C(4,2) = -0.042(17); 0:0:C(6,2) = 0.299(20); 
    0:0:C(6,-4) = -0.062(23); 0:0:C(6,0) = -0.125(24); 0:0:C(2,0) = 0.479(16); 
    0:0:C(4,-2) = -0.151(17); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    7.5(5)e2, -100(9), 4.7(4), 1.20(12), -18.2(29), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.15332
_refine_ls_R_Fsqd_factor         0.76173
_pd_proc_ls_prof_R_factor        0.02139
_pd_proc_ls_prof_wR_factor       0.03361
_gsas_proc_ls_prof_R_B_factor    0.03803
_gsas_proc_ls_prof_wR_B_factor   0.05162
_pd_proc_ls_prof_wR_expected     0.03543
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 20 terms:
    711.6(17), 367(9), -448(29), -8.6(9)e2, 1.256(12)e4, 6.63(25)e3, 
    -1.0537(9)e5, -1.266(9)e4, 4.1477(11)e5, -5.518(24)e4, -9.0932(3)e5, 
    3.1221(11)e5, 1.17520(10)e6, -6.3868(14)e5, -8.8473(13)e5, 
    6.6846(27)e5, 3.5422(5)e5, -3.5847(15)e5, -5.692(16)e4, 7.846(31)e4, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             177
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              -3
_reflns_limit_l_max              3
_reflns_d_resolution_low         6.281
_reflns_d_resolution_high        1.192

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 101.78335 0 0 0
0.01320 102.3243 0 0 0
0.02201 103.24665 0 0 0
0.03081 104.60636 0 0 0
0.03961 105.05966 0 0 0
0.04841 105.72053 0 0 0
0.05721 104.62384 0 0 0
0.06602 106.72646 0 0 0
0.07482 109.67107 0 0 0
0.08362 112.11884 0 0 0
0.09242 112.09715 0 0 0
0.10122 111.31848 0 0 0
0.11003 111.13425 0 0 0
0.11883 109.65724 0 0 0
0.12763 109.09651 0 0 0
0.13643 107.7009 0 0 0
0.14523 106.58202 0 0 0
0.15404 107.0385 0 0 0
0.16284 107.22581 0 0 0
0.17164 108.28771 0 0 0
0.18044 108.39333 0 0 0
0.18925 107.55262 0 0 0
0.19805 106.53901 0 0 0
0.20685 106.24509 0 0 0
0.21565 106.90681 0 0 0
0.22445 108.25337 0 0 0
0.23326 108.24582 0 0 0
0.24206 107.32819 0 0 0
0.25086 107.43606 0 0 0
0.25966 108.60125 0 0 0
0.26846 110.17792 0 0 0
0.27727 109.69807 0 0 0
0.28607 109.92343 0 0 0
0.29487 109.93593 0 0 0
0.30367 111.45898 0 0 0
0.31248 111.02677 0 0 0
0.32128 110.15611 0 0 0
0.33008 108.41803 0 0 0
0.33888 107.54334 0 0 0
0.34768 108.17498 0 0 0
0.35649 109.22713 0 0 0
0.36529 110.05588 0 0 0
0.37409 109.62875 0 0 0
0.38289 109.39959 0 0 0
0.39169 110.05015 0 0 0
0.40050 110.45498 0 0 0
0.40930 109.70219 0 0 0
0.41810 108.76964 0 0 0
0.42690 108.82188 0 0 0
0.43570 109.11565 0 0 0
0.44451 109.36022 0 0 0
0.45331 109.75388 0 0 0
0.46211 109.17326 0 0 0
0.47091 108.30596 0 0 0
0.47972 108.67769 0 0 0
0.48852 109.36772 0 0 0
0.49732 110.20985 0 0 0
0.50612 110.48186 0 0 0
0.51492 110.67545 0 0 0
0.52373 109.96757 0 0 0
0.53253 109.4267 0 0 0
0.54133 109.62968 0 0 0
0.55013 110.43462 0 0 0
0.55893 110.86137 0 0 0
0.56774 110.68843 0 0 0
0.57654 110.53437 0 0 0
0.58534 110.42455 0 0 0
0.59414 109.71349 0 0 0
0.60295 109.30515 0 0 0
0.61175 109.51443 0 0 0
0.62055 109.22332 0 0 0
0.62935 109.10814 0 0 0
0.63815 109.8306 0 0 0
0.64696 109.71882 0 0 0
0.65576 109.81966 0 0 0
0.66456 110.47285 0 0 0
0.67336 111.07656 0 0 0
0.68216 111.35526 0 0 0
0.69097 110.96883 0 0 0
0.69977 110.95029 0 0 0
0.70857 110.50186 0 0 0
0.71737 110.31323 0 0 0
0.72617 110.37862 0 0 0
0.73498 110.45741 0 0 0
0.74378 109.99741 0 0 0
0.75258 110.06744 0 0 0
0.76138 110.71551 0 0 0
0.77019 111.67641 0 0 0
0.77899 111.40101 0 0 0
0.78779 111.08402 0 0 0
0.79659 110.52685 0 0 0
0.80539 111.16224 0 0 0
0.81420 112.61707 0 0 0
0.82300 114.1996 0 0 0
0.83180 114.55509 0 0 0
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31.46318 874.01648 0 0 0
31.47198 873.59802 0 0 0
31.48078 874.24109 0 0 0
31.48958 874.46002 0 0 0
31.49839 874.95459 0 0 0
31.50719 876.19031 0 0 0
31.51599 876.98987 0 0 0
31.52479 876.85498 0 0 0
31.53359 877.70734 0 0 0
31.54240 876.99585 0 0 0
31.55120 875.51208 0 0 0
31.56000 875.13232 0 0 0
31.56880 874.91345 0 0 0
31.57760 874.07928 0 0 0
31.58641 873.09869 0 0 0
31.59521 875.63147 0 0 0
31.60401 878.4599 0 0 0
31.61281 880.95251 0 0 0
31.62162 879.09967 0 0 0
31.63042 876.04706 0 0 0
31.63922 878.48932 0 0 0
31.64802 880.38062 0 0 0
31.65682 882.3598 0 0 0
31.66563 889.71698 0 0 0
31.67443 894.37299 0 0 0
31.68323 896.48907 0 0 0
31.69203 897.83588 0 0 0
31.70083 897.73358 0 0 0
31.70964 898.54645 0 0 0
31.71844 902.3833 0 0 0
31.72724 904.38605 0 0 0
31.73604 902.26007 0 0 0
31.74485 899.23816 0 0 0
31.75365 899.72308 0 0 0
31.76245 898.77679 0 0 0
31.77125 894.30109 0 0 0
31.78005 894.23114 0 0 0
31.78886 895.43945 0 0 0
31.79766 893.42041 0 0 0
31.80646 889.26538 0 0 0
31.81526 887.32007 0 0 0
31.82406 888.91541 0 0 0
31.83287 886.83862 0 0 0
31.84167 881.46167 0 0 0
31.85047 877.08728 0 0 0
31.85927 878.72388 0 0 0
31.86807 877.04358 0 0 0
31.87688 873.83136 0 0 0
31.88568 873.49292 0 0 0
31.89448 874.52148 0 0 0
31.90328 873.42981 0 0 0
31.91209 869.95685 0 0 0
31.92089 868.95557 0 0 0
31.92969 872.32025 0 0 0
31.93849 872.138 0 0 0
31.94729 871.10498 0 0 0
31.95610 872.46832 0 0 0
31.96490 871.27759 0 0 0
31.97370 867.28473 0 0 0
31.98250 867.19867 0 0 0
31.99130 867.14471 0 0 0
32.00011 864.27081 0 0 0
32.00891 862.7533 0 0 0
32.01771 863.56244 0 0 0
32.02651 859.93311 0 0 0
32.03532 858.84863 0 0 0
32.04412 862.21179 0 0 0
32.05292 861.48761 0 0 0
32.06172 859.55505 0 0 0
32.07052 854.08667 0 0 0
32.07933 857.38214 0 0 0
32.08813 858.63525 0 0 0
32.09693 855.40125 0 0 0
32.10573 855.26495 0 0 0
32.11454 857.10553 0 0 0
32.12334 859.20044 0 0 0
32.13214 856.18872 0 0 0
32.14094 850.44916 0 0 0
32.14974 856.23816 0 0 0
32.15855 862.35388 0 0 0
32.16735 857.19653 0 0 0
32.17615 857.80103 0 0 0
32.18495 859.24512 0 0 0
32.19375 850.72382 0 0 0
32.20256 844.98962 0 0 0
32.21136 846.98175 0 0 0
32.22016 848.5603 0 0 0
32.22896 849.46747 0 0 0
32.23776 849.11505 0 0 0
32.24657 841.72736 0 0 0
32.25537 840.33075 0 0 0
32.26417 846.66803 0 0 0
32.27297 848.60315 0 0 0
32.28178 846.31317 0 0 0
32.29058 844.48682 0 0 0
32.29938 846.00378 0 0 0
32.30818 843.60175 0 0 0
32.31698 840.63672 0 0 0
32.32579 834.56403 0 0 0
32.33459 830.37573 0 0 0
32.34339 835.45703 0 0 0
32.35219 841.99957 0 0 0
32.36099 840.46436 0 0 0
32.36980 836.07751 0 0 0
32.37860 833.95874 0 0 0
32.38740 830.27307 0 0 0
32.39620 831.09344 0 0 0
32.40500 830.4071 0 0 0
32.41381 828.10315 0 0 0
32.42261 834.24951 0 0 0
32.43141 834.48553 0 0 0
32.44021 832.29816 0 0 0
32.44902 829.08264 0 0 0
32.45782 832.6333 0 0 0
32.46662 825.64349 0 0 0
32.47542 820.05389 0 0 0
32.48422 828.16516 0 0 0
32.49303 823.84375 0 0 0
32.50183 819.4455 0 0 0
32.51063 821.6084 0 0 0
32.51943 820.52527 0 0 0
32.52823 812.19513 0 0 0
32.53704 810.18152 0 0 0
32.54584 819.39691 0 0 0
32.55464 817.26733 0 0 0
32.56344 812.79224 0 0 0
32.57225 814.08087 0 0 0
32.58105 811.43372 0 0 0
32.58985 809.19519 0 0 0
32.59865 804.091 0 0 0
32.60745 802.47827 0 0 0
32.61626 805.58899 0 0 0
32.62506 800.95416 0 0 0
32.63386 797.89856 0 0 0
32.64266 781.61487 0 0 0
32.65146 775.73999 0 0 0
32.66027 790.81146 0 0 0
32.66907 784.05341 0 0 0
32.67787 773.87573 0 0 0
32.68667 776.99829 0 0 0
32.69547 767.47552 0 0 0
32.70428 759.19672 0 0 0
32.71308 747.01819 0 0 0
32.72188 745.83118 0 0 0
32.73068 749.37787 0 0 0
32.73949 729.16846 0 0 0
32.74829 711.11084 0 0 0
32.75709 687.22266 0 0 0
32.76589 680.68591 0 0 0
32.77469 681.81561 0 0 0
32.78350 665.78882 0 0 0
32.79230 626.38489 0 0 0
32.80110 592.57886 0 0 0
32.80990 560.47711 0 0 0
32.81870 492.89597 0 0 0
32.82751 400.54913 0 0 0
32.83631 262.03787 0 0 0
32.84511 178.36435 0 0 0
32.85391 180.76787 0 0 0
32.86271 177.70044 0 0 0
32.87152 169.36206 0 0 0
32.88032 166.70135 0 0 0
32.88912 177.91501 0 0 0
32.89792 181.612 0 0 0
32.90673 174.44572 0 0 0
32.91553 174.84348 0 0 0
32.92433 182.7794 0 0 0
32.93313 186.65933 0 0 0
32.94193 191.66672 0 0 0
32.95074 187.57875 0 0 0
32.95954 181.93828 0 0 0
32.96834 184.15962 0 0 0
32.97714 189.00316 0 0 0
32.98594 191.804 0 0 0
32.99475 186.60278 0 0 0
33.00355 186.1295 0 0 0
33.01235 189.87112 0 0 0
33.02115 192.26353 0 0 0
33.02996 186.73656 0 0 0
33.03876 181.82756 0 0 0
33.04756 186.81825 0 0 0
33.05636 193.05606 0 0 0
33.06516 197.10338 0 0 0
33.07397 194.10161 0 0 0
33.08277 182.81126 0 0 0
33.09157 169.64166 0 0 0
33.10037 170.01746 0 0 0
33.10917 178.48544 0 0 0
33.11798 193.12718 0 0 0
33.12678 194.80647 0 0 0
33.13558 183.99631 0 0 0
33.14438 170.55443 0 0 0
33.15318 169.07632 0 0 0
33.16199 178.89143 0 0 0
33.17079 186.57817 0 0 0
33.17959 191.63417 0 0 0
33.18839 197.69362 0 0 0
33.19720 197.46564 0 0 0
33.20600 189.38501 0 0 0
33.21480 182.16039 0 0 0
33.22360 188.54912 0 0 0
33.23240 194.6895 0 0 0
33.24121 192.32442 0 0 0
33.25001 191.76239 0 0 0
33.25881 193.55017 0 0 0
33.26761 195.00682 0 0 0
33.27641 192.49892 0 0 0
33.28522 184.1368 0 0 0
33.29402 181.96461 0 0 0
33.30282 179.80782 0 0 0
33.31162 180.41895 0 0 0
33.32042 188.7439 0 0 0
33.32923 193.64996 0 0 0
33.33803 199.1972 0 0 0
33.34683 195.61571 0 0 0
33.35563 191.09752 0 0 0
33.36444 198.34846 0 0 0
33.37324 202.4241 0 0 0
33.38204 190.89793 0 0 0
33.39084 185.27496 0 0 0
33.39964 185.80547 0 0 0
33.40845 189.60747 0 0 0
33.41725 189.56879 0 0 0
33.42605 192.41075 0 0 0
33.43485 197.97408 0 0 0
33.44365 200.40941 0 0 0
33.45246 203.9899 0 0 0
33.46126 199.60252 0 0 0
33.47006 194.584 0 0 0
33.47886 196.57652 0 0 0
33.48766 193.1714 0 0 0
33.49647 180.08641 0 0 0
33.50527 172.92046 0 0 0
33.51407 177.36435 0 0 0
33.52287 183.396 0 0 0
33.53168 182.53308 0 0 0
33.54048 182.15372 0 0 0
33.54928 177.97296 0 0 0
33.55808 178.26921 0 0 0
33.56688 180.22957 0 0 0
33.57569 182.39285 0 0 0
33.58449 193.66112 0 0 0
33.59329 193.72598 0 0 0
33.60209 190.94838 0 0 0
33.61089 190.87575 0 0 0
33.61970 193.32735 0 0 0
33.62850 194.75395 0 0 0
33.63730 199.2066 0 0 0
33.64610 199.34361 0 0 0
33.65491 192.07086 0 0 0
33.66371 190.25725 0 0 0
33.67251 183.76584 0 0 0
33.68131 182.65596 0 0 0
33.69011 186.21924 0 0 0
33.69892 180.16919 0 0 0
33.70772 178.13988 0 0 0
33.71652 185.15552 0 0 0
33.72532 207.78003 0 0 0
33.73412 215.27203 0 0 0
33.74293 205.10864 0 0 0
33.75173 202.08434 0 0 0
33.76053 208.60123 0 0 0
33.76933 211.06584 0 0 0
33.77813 203.05354 0 0 0
33.78694 203.86478 0 0 0
33.79574 197.90108 0 0 0
33.80454 189.30769 0 0 0
33.81334 186.3858 0 0 0
33.82215 180.37358 0 0 0
33.83095 173.68996 0 0 0
33.83975 183.11958 0 0 0
33.84855 190.47301 0 0 0
33.85735 190.42325 0 0 0
33.86616 192.53197 0 0 0
33.87496 184.08804 0 0 0
33.88376 180.44849 0 0 0
33.89256 185.20874 0 0 0
33.90136 188.51697 0 0 0
33.91017 198.78201 0 0 0
33.91897 214.47916 0 0 0
33.92777 214.84743 0 0 0
33.93657 205.7516 0 0 0
33.94537 202.52849 0 0 0
33.95418 208.28035 0 0 0
33.96298 204.463 0 0 0
33.97178 198.89027 0 0 0
33.98058 197.70821 0 0 0
33.98939 198.8046 0 0 0
33.99819 192.31873 0 0 0
34.00699 191.95168 0 0 0
34.01579 196.41107 0 0 0
34.02459 202.80562 0 0 0
34.03340 207.32527 0 0 0
34.04220 201.44122 0 0 0
34.05100 182.35785 0 0 0
34.05980 179.72537 0 0 0
34.06860 174.58214 0 0 0
34.07741 173.01372 0 0 0
34.08621 173.89438 0 0 0
34.09501 175.23759 0 0 0
34.10381 182.93933 0 0 0
34.11262 185.05127 0 0 0
34.12142 189.57568 0 0 0
34.13022 200.53329 0 0 0
34.13902 197.009 0 0 0
34.14782 204.43883 0 0 0
34.15663 203.64458 0 0 0
34.16543 188.50922 0 0 0
34.17423 187.15958 0 0 0
34.18303 187.39279 0 0 0
34.19183 189.40776 0 0 0
34.20064 191.01358 0 0 0
34.20944 189.57703 0 0 0
34.21824 195.10118 0 0 0
34.22704 207.01317 0 0 0
34.23584 214.15714 0 0 0
34.24465 207.59375 0 0 0
34.25345 190.48463 0 0 0
34.26225 187.24791 0 0 0
34.27105 186.58022 0 0 0
34.27986 192.61504 0 0 0
34.28866 213.59193 0 0 0
34.29746 221.33786 0 0 0
34.30626 209.89038 0 0 0
34.31506 203.89926 0 0 0
34.32387 204.46367 0 0 0
34.33267 206.08839 0 0 0
34.34147 208.23842 0 0 0
34.35027 207.39444 0 0 0
34.35907 207.50552 0 0 0
34.36788 208.21931 0 0 0
34.37668 207.15591 0 0 0
34.38548 204.85078 0 0 0
34.39428 202.98586 0 0 0
34.40308 202.88499 0 0 0
34.41189 198.68768 0 0 0
34.42069 202.41116 0 0 0
34.42949 210.06496 0 0 0
34.43829 213.91469 0 0 0
34.44710 208.45973 0 0 0
34.45590 203.59192 0 0 0
34.46470 205.03226 0 0 0
34.47350 206.60338 0 0 0
34.48230 205.31828 0 0 0
34.49111 199.37726 0 0 0
34.49991 190.56253 0 0 0
34.50871 194.84743 0 0 0
34.51751 202.94566 0 0 0
34.52631 205.638 0 0 0
34.53512 205.46458 0 0 0
34.54392 203.07977 0 0 0
34.55272 202.50243 0 0 0
34.56152 198.26387 0 0 0
34.57033 198.00591 0 0 0
34.57913 203.80568 0 0 0
34.58793 204.39642 0 0 0
34.59673 198.08112 0 0 0
34.60553 193.1335 0 0 0
34.61434 198.62436 0 0 0
34.62314 204.30112 0 0 0
34.63194 208.56387 0 0 0
34.64074 213.97159 0 0 0
34.64954 211.76894 0 0 0
34.65835 206.61902 0 0 0
34.66715 213.83498 0 0 0
34.67595 222.31369 0 0 0
34.68475 199.97295 0 0 0
34.69355 187.73688 0 0 0
34.70236 182.62564 0 0 0
34.71116 204.53067 0 0 0
34.71996 230.28543 0 0 0
34.72876 240.70772 0 0 0
34.73757 238.22369 0 0 0
34.74637 222.31212 0 0 0
34.75517 208.72672 0 0 0
34.76397 196.81187 0 0 0
34.77277 181.47466 0 0 0
34.78158 181.02063 0 0 0
34.79038 195.18251 0 0 0
34.79918 214.28986 0 0 0
34.80798 224.47253 0 0 0
34.81678 235.98289 0 0 0
34.82559 239.74881 0 0 0
34.83439 230.52077 0 0 0
34.84319 220.76039 0 0 0
34.85199 218.95782 0 0 0
34.86079 209.70158 0 0 0
34.86960 204.52451 0 0 0
34.87840 209.70834 0 0 0
34.88720 201.91856 0 0 0
34.89600 199.06227 0 0 0
34.90481 193.52814 0 0 0
34.91361 190.08514 0 0 0
34.92241 201.87563 0 0 0
34.93121 202.58496 0 0 0
34.94001 208.01321 0 0 0
34.94882 208.48535 0 0 0
34.95762 205.79672 0 0 0
34.96642 210.33601 0 0 0
34.97522 215.47664 0 0 0
34.98402 216.16693 0 0 0
34.99283 219.66383 0 0 0
35.00163 222.17261 0 0 0
35.01043 220.91869 0 0 0
35.01923 224.03203 0 0 0
35.02804 222.82094 0 0 0
35.03684 215.41446 0 0 0
35.04564 210.04411 0 0 0
35.05444 213.00862 0 0 0
35.06324 218.30431 0 0 0
35.07205 225.0289 0 0 0
35.08085 223.14311 0 0 0
35.08965 221.72871 0 0 0
35.09845 220.66257 0 0 0
35.10725 215.19618 0 0 0
35.11606 211.84554 0 0 0
35.12486 215.47009 0 0 0
35.13366 213.53247 0 0 0
35.14246 209.77817 0 0 0
35.15126 206.79292 0 0 0
35.16007 205.31448 0 0 0
35.16887 207.67348 0 0 0
35.17767 213.63858 0 0 0
35.18647 214.86018 0 0 0
35.19528 219.16876 0 0 0
35.20408 216.88933 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_008rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031869'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T11:06|clau1_008rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T11:06
_pd_proc_info_datetime           2020-10-21T11:06
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     57
_refine_ls_goodness_of_fit_all   1.217
_refine_ls_shift/su_max          0.0046
_refine_ls_wR_factor_obs         0.04184
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   5.0748(6)
_cell_length_b                   12.42717(21)
_cell_length_c                   4.4031(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.604(6)
_cell_angle_gamma                90
_cell_volume                     276.787(17)
_exptl_crystal_density_diffrn    4.7477
_cell_measurement_temperature    293
_cell_measurement_pressure       3.74e6(6)
_diffrn_ambient_pressure         3.74e6(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2555(16) 0.09360(24) 0.0406(8) 1.000 Uiso 0.0195(16) 4
As2 As 0.3461(11) 0.35571(29) 0.0093(8) 1.000 Uiso 0.0195 4
O3 O 0.412(4) 0.2200(7) 0.079(4) 1.000 Uiso 0.0195 4
O4 O 0.641(4) 0.4192(18) 0.1410(27) 1.000 Uiso 0.0195 4
O5 O -0.032(4) 0.1527(20) 0.148(4) 1.000 Uiso 0.0195 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.762(10) 1_555 1_555 yes
As1 O4 1.815(9) 1_555 4_454 yes
As1 O5 1.734(11) 1_555 1_555 yes
As2 O3 1.743(10) 1_555 1_555 yes
As2 O4 1.749(11) 1_555 1_555 yes
As2 O5 1.755(10) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 106.2(10) 1_555 1_555 4_454 yes
O3 As1 O5 88.8(11) 1_555 1_555 1_555 yes
O4 As1 O5 95.2(8) 4_454 1_555 1_555 yes
O3 As2 O4 103.3(10) 1_555 1_555 1_555 yes
O3 As2 O5 91.5(13) 1_555 1_555 4_554 yes
O4 As2 O5 88.5(7) 1_555 1_555 4_554 yes
As1 O3 As2 140.1(12) 1_555 1_555 1_555 yes
As1 O4 As2 118.7(8) 4_555 1_555 1_555 yes
As1 O5 As2 126.0(11) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.463(23); 0:0:C(4,4) = 0.931(31); 
    0:0:C(6,-2) = 0.142(31); 0:0:C(2,-2) = 0.344(17); 0:0:C(4,-4) = 0.252(22); 
    0:0:C(2,2) = 0.838(18); 0:0:C(4,0) = 0.413(28); 0:0:C(6,-6) = -0.388(31); 
    0:0:C(6,4) = 0.208(29); 0:0:C(4,2) = -0.135(22); 0:0:C(6,2) = 0.204(26); 
    0:0:C(6,-4) = 0.040(26); 0:0:C(6,0) = 0.43(3); 0:0:C(2,0) = 0.693(20); 
    0:0:C(4,-2) = -0.146(20); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    8.6(7)e2, -132(11), 6.4(5), 1.14(12), 4(3), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.09127
_refine_ls_R_Fsqd_factor         0.14350
_pd_proc_ls_prof_R_factor        0.02554
_pd_proc_ls_prof_wR_factor       0.04150
_gsas_proc_ls_prof_R_B_factor    0.05052
_gsas_proc_ls_prof_wR_B_factor   0.07331
_pd_proc_ls_prof_wR_expected     0.03485
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 15 terms:
    714.7(23), 327(11), 10(4)e1, 2.6(8)e2, 3.24(22)e3, -3.06(17)e3, 
    -3.146(30)e4, 1.332(3)e4, 1.0207(14)e5, -2.602(15)e4, -1.5507(27)e5, 
    2.289(12)e4, 1.1276(30)e5, -7.44(17)e3, -3.17(3)e4, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             191
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              -3
_reflns_limit_l_max              3
_reflns_d_resolution_low         6.214
_reflns_d_resolution_high        1.150

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 98.76059 0 0 0
0.01320 97.491005 0 0 0
0.02201 99.826309 0 0 0
0.03081 102.26284 0 0 0
0.03961 102.86649 0 0 0
0.04841 103.11127 0 0 0
0.05721 103.6086 0 0 0
0.06602 104.90591 0 0 0
0.07482 106.58317 0 0 0
0.08362 107.38524 0 0 0
0.09242 105.72556 0 0 0
0.10122 104.7738 0 0 0
0.11003 105.42298 0 0 0
0.11883 106.61492 0 0 0
0.12763 106.14854 0 0 0
0.13643 106.43369 0 0 0
0.14523 105.14165 0 0 0
0.15404 103.34255 0 0 0
0.16284 101.83015 0 0 0
0.17164 101.33101 0 0 0
0.18044 102.42886 0 0 0
0.18925 103.71058 0 0 0
0.19805 106.25275 0 0 0
0.20685 107.57556 0 0 0
0.21565 106.39062 0 0 0
0.22445 105.38878 0 0 0
0.23326 105.24754 0 0 0
0.24206 106.81343 0 0 0
0.25086 106.08336 0 0 0
0.25966 107.98292 0 0 0
0.26846 110.44847 0 0 0
0.27727 110.77061 0 0 0
0.28607 108.07317 0 0 0
0.29487 106.91381 0 0 0
0.30367 107.27669 0 0 0
0.31248 107.63299 0 0 0
0.32128 108.01053 0 0 0
0.33008 107.33631 0 0 0
0.33888 106.731 0 0 0
0.34768 107.10593 0 0 0
0.35649 108.2179 0 0 0
0.36529 109.00163 0 0 0
0.37409 109.63616 0 0 0
0.38289 109.90151 0 0 0
0.39169 109.54728 0 0 0
0.40050 109.47192 0 0 0
0.40930 109.97954 0 0 0
0.41810 110.38419 0 0 0
0.42690 109.67699 0 0 0
0.43570 109.14468 0 0 0
0.44451 109.67091 0 0 0
0.45331 109.84022 0 0 0
0.46211 109.89851 0 0 0
0.47091 108.32319 0 0 0
0.47972 108.83408 0 0 0
0.48852 108.06983 0 0 0
0.49732 107.98099 0 0 0
0.50612 108.30836 0 0 0
0.51492 108.82126 0 0 0
0.52373 109.29356 0 0 0
0.53253 109.32123 0 0 0
0.54133 108.88995 0 0 0
0.55013 108.84437 0 0 0
0.55893 108.61163 0 0 0
0.56774 108.89575 0 0 0
0.57654 108.19724 0 0 0
0.58534 107.81487 0 0 0
0.59414 107.65988 0 0 0
0.60295 107.965 0 0 0
0.61175 109.0432 0 0 0
0.62055 108.85032 0 0 0
0.62935 108.75168 0 0 0
0.63815 107.74306 0 0 0
0.64696 107.80807 0 0 0
0.65576 108.29897 0 0 0
0.66456 108.65636 0 0 0
0.67336 108.19984 0 0 0
0.68216 108.52702 0 0 0
0.69097 109.02901 0 0 0
0.69977 109.40594 0 0 0
0.70857 109.9277 0 0 0
0.71737 110.4421 0 0 0
0.72617 110.15372 0 0 0
0.73498 110.68184 0 0 0
0.74378 111.45992 0 0 0
0.75258 111.68642 0 0 0
0.76138 110.83942 0 0 0
0.77019 110.6117 0 0 0
0.77899 110.28368 0 0 0
0.78779 111.23403 0 0 0
0.79659 111.72392 0 0 0
0.80539 111.36301 0 0 0
0.81420 110.32693 0 0 0
0.82300 110.51771 0 0 0
0.83180 111.10314 0 0 0
0.84060 111.33791 0 0 0
0.84940 112.33342 0 0 0
0.85821 114.06413 0 0 0
0.86701 115.82854 0 0 0
0.87581 116.42042 0 0 0
0.88461 117.14435 0 0 0
0.89342 118.48019 0 0 0
0.90222 119.55003 0 0 0
0.91102 119.95261 0 0 0
0.91982 120.65401 0 0 0
0.92862 121.73213 0 0 0
0.93743 122.47989 0 0 0
0.94623 123.33062 0 0 0
0.95503 124.194 0 0 0
0.96383 128.13074 0 0 0
0.97263 133.18138 0 0 0
0.98144 132.86079 0 0 0
0.99024 130.36472 0 0 0
0.99904 131.00726 0 0 0
1.00784 135.46729 0 0 0
1.01664 142.24783 0 0 0
1.02545 145.34514 0 0 0
1.03425 151.19429 0 0 0
1.04305 157.65028 0 0 0
1.05185 169.18776 0 0 0
1.06066 173.4944 0 0 0
1.06946 185.80029 0 0 0
1.07826 192.17401 0 0 0
1.08706 197.63837 0 0 0
1.09586 201.25992 0 0 0
1.10467 206.95595 0 0 0
1.11347 215.50258 0 0 0
1.12227 221.95793 0 0 0
1.13107 227.60138 0 0 0
1.13987 231.25673 0 0 0
1.14868 233.57449 0 0 0
1.15748 236.49123 0 0 0
1.16628 239.18607 0 0 0
1.17508 243.04272 0 0 0
1.18389 244.97415 0 0 0
1.19269 247.70538 0 0 0
1.20149 249.80717 0 0 0
1.21029 252.36139 0 0 0
1.21909 253.75842 0 0 0
1.22790 254.92802 0 0 0
1.23670 256.52209 0 0 0
1.24550 258.16003 0 0 0
1.25430 260.90613 0 0 0
1.26310 263.33713 0 0 0
1.27191 265.56671 0 0 0
1.28071 267.67642 0 0 0
1.28951 268.68146 0 0 0
1.29831 270.20959 0 0 0
1.30711 270.93851 0 0 0
1.31592 272.78461 0 0 0
1.32472 273.80264 0 0 0
1.33352 276.28949 0 0 0
1.34232 277.73019 0 0 0
1.35113 279.82663 0 0 0
1.35993 282.61234 0 0 0
1.36873 284.17493 0 0 0
1.37753 285.04501 0 0 0
1.38633 285.24146 0 0 0
1.39514 286.94547 0 0 0
1.40394 288.07761 0 0 0
1.41274 288.55231 0 0 0
1.42154 288.44891 0 0 0
1.43034 289.75494 0 0 0
1.43915 291.23264 0 0 0
1.44795 292.92209 0 0 0
1.45675 294.7894 0 0 0
1.46555 295.31714 0 0 0
1.47436 295.7496 0 0 0
1.48316 296.40161 0 0 0
1.49196 298.10876 0 0 0
1.50076 299.33853 0 0 0
1.50956 300.30789 0 0 0
1.51837 302.76239 0 0 0
1.52717 304.99799 0 0 0
1.53597 307.16232 0 0 0
1.54477 307.026 0 0 0
1.55357 306.96176 0 0 0
1.56238 306.59689 0 0 0
1.57118 307.91653 0 0 0
1.57998 309.81442 0 0 0
1.58878 311.05304 0 0 0
1.59758 311.73618 0 0 0
1.60639 311.98611 0 0 0
1.61519 312.03632 0 0 0
1.62399 313.00568 0 0 0
1.63279 313.284 0 0 0
1.64160 314.36096 0 0 0
1.65040 315.9111 0 0 0
1.65920 317.05917 0 0 0
1.66800 317.76556 0 0 0
1.67680 318.68094 0 0 0
1.68561 318.76825 0 0 0
1.69441 318.57559 0 0 0
1.70321 319.22559 0 0 0
1.71201 320.57373 0 0 0
1.72081 320.97684 0 0 0
1.72962 321.03839 0 0 0
1.73842 321.62296 0 0 0
1.74722 323.24451 0 0 0
1.75602 325.55862 0 0 0
1.76483 326.72693 0 0 0
1.77363 327.09296 0 0 0
1.78243 327.11847 0 0 0
1.79123 327.48141 0 0 0
1.80003 328.47958 0 0 0
1.80884 330.30389 0 0 0
1.81764 330.85666 0 0 0
1.82644 329.80994 0 0 0
1.83524 330.08749 0 0 0
1.84404 331.16617 0 0 0
1.85285 331.7153 0 0 0
1.86165 332.41272 0 0 0
1.87045 333.89508 0 0 0
1.87925 335.49036 0 0 0
1.88805 336.40292 0 0 0
1.89686 336.93503 0 0 0
1.90566 339.16925 0 0 0
1.91446 340.2222 0 0 0
1.92326 339.86151 0 0 0
1.93207 339.39539 0 0 0
1.94087 340.02191 0 0 0
1.94967 340.34976 0 0 0
1.95847 340.80933 0 0 0
1.96727 341.73273 0 0 0
1.97608 342.0853 0 0 0
1.98488 342.19113 0 0 0
1.99368 342.39941 0 0 0
2.00248 344.01041 0 0 0
2.01128 344.70047 0 0 0
2.02009 344.38907 0 0 0
2.02889 344.37286 0 0 0
2.03769 345.36533 0 0 0
2.04649 346.97678 0 0 0
2.05530 347.60809 0 0 0
2.06410 348.62317 0 0 0
2.07290 349.4213 0 0 0
2.08170 349.96738 0 0 0
2.09050 350.12329 0 0 0
2.09931 350.15155 0 0 0
2.10811 350.44955 0 0 0
2.11691 351.09894 0 0 0
2.12571 352.16278 0 0 0
2.13451 352.59543 0 0 0
2.14332 352.41443 0 0 0
2.15212 352.67236 0 0 0
2.16092 353.95169 0 0 0
2.16972 354.34418 0 0 0
2.17852 354.3428 0 0 0
2.18733 354.87589 0 0 0
2.19613 355.89639 0 0 0
2.20493 358.0842 0 0 0
2.21373 358.90005 0 0 0
2.22254 359.3038 0 0 0
2.23134 359.13422 0 0 0
2.24014 359.70081 0 0 0
2.24894 360.46198 0 0 0
2.25774 360.77127 0 0 0
2.26655 360.32474 0 0 0
2.27535 360.62903 0 0 0
2.28415 360.87234 0 0 0
2.29295 361.22739 0 0 0
2.30175 361.25479 0 0 0
2.31056 362.28159 0 0 0
2.31936 363.48425 0 0 0
2.32816 363.57581 0 0 0
2.33696 363.61603 0 0 0
2.34576 364.94513 0 0 0
2.35457 366.28958 0 0 0
2.36337 367.44955 0 0 0
2.37217 366.66528 0 0 0
2.38097 365.78012 0 0 0
2.38978 365.89655 0 0 0
2.39858 367.017 0 0 0
2.40738 367.67709 0 0 0
2.41618 367.78226 0 0 0
2.42498 368.19437 0 0 0
2.43379 369.0502 0 0 0
2.44259 370.12698 0 0 0
2.45139 370.03052 0 0 0
2.46019 369.85385 0 0 0
2.46899 369.83105 0 0 0
2.47780 370.13846 0 0 0
2.48660 370.35193 0 0 0
2.49540 371.02731 0 0 0
2.50420 371.66895 0 0 0
2.51301 372.81418 0 0 0
2.52181 374.14636 0 0 0
2.53061 375.19543 0 0 0
2.53941 375.40857 0 0 0
2.54821 375.49362 0 0 0
2.55702 375.63721 0 0 0
2.56582 376.17502 0 0 0
2.57462 376.78418 0 0 0
2.58342 377.32831 0 0 0
2.59222 377.17648 0 0 0
2.60103 377.17957 0 0 0
2.60983 377.67828 0 0 0
2.61863 378.927 380.177675 380.140092 0.00263903
2.62743 379.5715 380.577912 380.540046 0.00263455
2.63624 379.74872 380.964683 380.92653 0.00263332
2.64504 379.47183 381.338717 381.300273 0.00263524
2.65384 379.03369 381.700755 381.662017 0.00263829
2.66264 378.49081 382.051476 382.01244 0.00264207
2.67144 378.31015 382.391547 382.352211 0.00264333
2.68025 379.76028 382.721604 382.681963 0.00263324
2.68905 381.58536 383.042291 383.002341 0.00262065
2.69785 382.06821 383.354197 383.313936 0.00261733
2.70665 381.51041 383.6579 383.617323 0.00262116
2.71545 381.65747 383.953965 383.913067 0.00262015
2.72426 382.19562 384.242916 384.201694 0.00261646
2.73306 382.92172 384.525291 384.483741 0.0026115
2.74186 383.61261 384.801579 384.759697 0.0026068
2.75066 383.50644 385.072261 385.030043 0.00260752
2.75946 383.22885 385.337789 385.29523 0.00260941
2.76827 383.39136 385.598624 385.555719 0.0026083
2.77707 384.2182 385.855182 385.811928 0.00260269
2.78587 385.14206 386.107871 386.064263 0.00259644
2.79467 386.02927 386.357081 386.313114 0.00259048
2.80348 386.58691 386.603194 386.558864 0.00258674
2.81228 387.23248 386.84657 386.801871 0.00258243
2.82108 387.52695 387.08755 387.042478 0.00258047
2.82988 387.00912 387.326456 387.281006 0.00258392
2.83868 387.9971 387.563618 387.517785 0.00257734
2.84749 388.11545 387.799329 387.753107 0.00257655
2.85629 387.75726 388.033875 387.987259 0.00257893
2.86509 387.97937 388.267526 388.220511 0.00257746
2.87389 389.32785 388.500543 388.453123 0.00256853
2.88269 389.78006 388.733177 388.685347 0.00256555
2.89150 389.60291 388.965664 388.917418 0.00256672
2.90030 390.13071 389.198223 389.149554 0.00256324
2.90910 391.42102 389.431057 389.38196 0.00255479
2.91790 391.24442 389.664381 389.61485 0.00255595
2.92670 391.091 389.898376 389.848403 0.00255695
2.93551 391.73184 390.133218 390.082799 0.00255277
2.94431 392.72107 390.369068 390.318195 0.00254634
2.95311 392.81366 390.606098 390.554765 0.00254574
2.96191 393.53824 390.844444 390.792644 0.00254105
2.97072 394.41388 391.08425 391.031975 0.00253541
2.97952 394.05774 391.325641 391.272884 0.0025377
2.98832 394.2388 391.568728 391.515482 0.00253653
2.99712 393.42496 391.813639 391.759896 0.00254178
3.00592 393.64124 392.060466 392.006219 0.00254038
3.01473 394.37457 392.309305 392.254545 0.00253566
3.02353 395.45486 392.560233 392.504953 0.00252873
3.03233 394.83112 392.813346 392.757537 0.00253273
3.04113 395.33087 393.068707 393.01236 0.00252953
3.04993 396.23218 393.326376 393.269482 0.00252377
3.05874 397.27353 393.58641 393.528962 0.00251716
3.06754 396.45779 393.848868 393.790854 0.00252234
3.07634 396.46255 394.113792 394.055203 0.00252231
3.08514 396.76743 394.381217 394.322044 0.00252037
3.09395 397.14359 394.651167 394.5914 0.00251798
3.10275 397.55597 394.923686 394.863314 0.00251537
3.11155 397.47903 395.198786 395.137799 0.00251586
3.12035 397.15659 395.476482 395.414868 0.0025179
3.12915 396.90778 395.756782 395.694529 0.00251948
3.13796 398.22766 396.03969 395.976788 0.00251113
3.14676 399.25055 396.325214 396.26165 0.00250469
3.15556 399.35715 396.613351 396.549112 0.00250402
3.16436 398.72705 396.904088 396.839162 0.00250798
3.17316 398.1835 397.197404 397.131776 0.0025114
3.18197 398.17371 397.493301 397.426959 0.00251147
3.19077 398.80856 397.791751 397.72468 0.00250747
3.19957 399.19556 398.092729 398.024914 0.00250504
3.20837 399.47461 398.396198 398.327623 0.00250329
3.21717 399.81012 398.710916 398.632797 0.00250119
3.22598 400.64346 399.019361 398.940388 0.00249598
3.23478 400.97971 399.33021 399.250366 0.00249389
3.24358 401.12152 399.643421 399.562687 0.00249301
3.25238 401.55176 399.95894 399.877297 0.00249034
3.26119 401.52792 400.276745 400.194172 0.00249049
3.26999 402.03619 400.596777 400.513254 0.00248734
3.27879 403.37131 400.918988 400.834493 0.00247911
3.28759 404.30493 401.243315 401.157825 0.00247338
3.29639 404.65259 401.569727 401.483217 0.00247126
3.30520 404.58511 401.898153 401.810599 0.00247167
3.31400 404.40475 402.228545 402.13992 0.00247277
3.32280 404.20316 402.560831 402.471109 0.002474
3.33160 404.79123 402.894965 402.804116 0.00247041
3.34040 405.34137 403.230884 403.138877 0.00246706
3.34921 405.70715 403.568522 403.475326 0.00246483
3.35801 405.84918 403.907815 403.813396 0.00246397
3.36681 405.85605 404.248688 404.15301 0.00246393
3.37561 405.92795 404.591098 404.494123 0.00246349
3.38442 406.1087 404.934963 404.836651 0.00246239
3.39322 406.63779 405.280224 405.180533 0.00245919
3.40202 406.79868 405.626803 405.525687 0.00245822
3.41082 407.20074 405.974643 405.872054 0.00245579
3.41962 407.22623 406.323677 406.219562 0.00245564
3.42843 406.8175 406.673833 406.568136 0.0024581
3.43723 406.22992 407.02503 406.917693 0.00246166
3.44603 406.64304 407.377225 407.268183 0.00245916
3.45483 407.8147 407.730339 407.619522 0.00245209
3.46363 409.03745 408.084303 407.971637 0.00244476
3.47244 409.37418 408.43904 408.324443 0.00244275
3.48124 409.52298 408.794507 408.677891 0.00244187
3.49004 409.76529 409.150625 409.031893 0.00244042
3.49884 409.88409 409.507337 409.386383 0.00243971
3.50764 409.91333 409.864578 409.741286 0.00243954
3.51645 409.73013 410.222274 410.096516 0.00244063
3.52525 410.17383 410.580393 410.452026 0.00243799
3.53405 410.96866 410.938864 410.807732 0.00243328
3.54285 411.15002 411.297637 411.163563 0.0024322
3.55166 410.85815 411.656647 411.519435 0.00243393
3.56046 410.76413 412.015876 411.875304 0.00243449
3.56926 411.67236 412.383224 412.231083 0.00242912
3.57806 412.3313 412.742803 412.586711 0.00242523
3.58686 412.62265 413.102475 412.942108 0.00242352
3.59567 412.57224 413.462234 413.297217 0.00242382
3.60447 412.95786 413.822071 413.651973 0.00242155
3.61327 412.91348 414.181985 414.006305 0.00242181
3.62207 413.09406 414.541997 414.360148 0.00242076
3.63087 414.06628 414.902135 414.713425 0.00241507
3.63968 414.98508 415.262492 415.066097 0.00240973
3.64848 414.87964 415.623151 415.418085 0.00241034
3.65728 414.58331 415.984268 415.769335 0.00241206
3.66608 415.06821 416.346034 416.119776 0.00240924
3.67489 415.07874 416.708747 416.469359 0.00240918
3.68369 414.60913 417.072803 416.818025 0.00241191
3.69249 415.59976 417.438743 417.165714 0.00240616
3.70129 416.6593 417.807321 417.512358 0.00240004
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34.89600 192.16014 0 0 0
34.90481 191.01474 0 0 0
34.91361 206.75969 0 0 0
34.92241 229.11473 0 0 0
34.93121 228.51738 0 0 0
34.94001 221.80544 0 0 0
34.94882 212.36263 0 0 0
34.95762 207.7692 0 0 0
34.96642 209.77956 0 0 0
34.97522 212.45839 0 0 0
34.98402 215.19279 0 0 0
34.99283 214.4384 0 0 0
35.00163 212.332 0 0 0
35.01043 215.70419 0 0 0
35.01923 219.29016 0 0 0
35.02804 224.0183 0 0 0
35.03684 216.31732 0 0 0
35.04564 211.79532 0 0 0
35.05444 212.49539 0 0 0
35.06324 218.60349 0 0 0
35.07205 225.94202 0 0 0
35.08085 224.34081 0 0 0
35.08965 217.5899 0 0 0
35.09845 211.65758 0 0 0
35.10725 218.45723 0 0 0
35.11606 220.51935 0 0 0
35.12486 216.36926 0 0 0
35.13366 203.72621 0 0 0
35.14246 197.38405 0 0 0
35.15126 208.01439 0 0 0
35.16007 213.30304 0 0 0
35.16887 215.88184 0 0 0
35.17767 204.27821 0 0 0
35.18647 203.9306 0 0 0
35.19528 205.91624 0 0 0
35.20408 208.38385 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_010rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031871'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T11:22|clau1_010rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T11:22
_pd_proc_info_datetime           2020-10-21T11:22
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     57
_refine_ls_goodness_of_fit_all   1.174
_refine_ls_shift/su_max          0.0013
_refine_ls_wR_factor_obs         0.04000
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   4.9826(8)
_cell_length_b                   12.26098(24)
_cell_length_c                   4.3436(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.581(8)
_cell_angle_gamma                90
_cell_volume                     264.515(21)
_exptl_crystal_density_diffrn    4.9679
_cell_measurement_temperature    293
_cell_measurement_oressure       5.93e6(5)
_diffrn_ambient_pressure         5.93e6(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2638(16) 0.09274(29) 0.0516(10) 1.000 Uiso 0.0044(14) 4
As2 As 0.3362(12) 0.3536(3) 0.0198(11) 1.000 Uiso 0.0044 4
O3 O 0.433(5) 0.2180(8) 0.128(7) 1.000 Uiso 0.0044 4
O4 O 0.641(4) 0.4155(18) 0.1596(30) 1.000 Uiso 0.0044 4
O5 O -0.054(4) 0.1268(25) 0.154(4) 1.000 Uiso 0.0044 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.771(11) 1_555 1_555 yes
As1 O4 1.765(10) 1_555 4_454 yes
As1 O5 1.730(11) 1_555 1_555 yes
As2 O3 1.783(10) 1_555 1_555 yes
As2 O4 1.763(11) 1_555 1_555 yes
As2 O5 1.738(10) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 110.6(13) 1_555 1_555 4_454 yes
O3 As1 O5 100.1(13) 1_555 1_555 1_555 yes
O4 As1 O5 90.5(9) 4_454 1_555 1_555 yes
O3 As2 O4 95.9(10) 1_555 1_555 1_555 yes
O3 As2 O5 105.7(17) 1_555 1_555 4_554 yes
O4 As2 O5 86.0(8) 1_555 1_555 4_554 yes
As1 O3 As2 130.2(10) 1_555 1_555 1_555 yes
As1 O4 As2 122.0(10) 4_555 1_555 1_555 yes
As1 O5 As2 129.0(12) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.02(3); 0:0:C(4,4) = 0.78(4); 
    0:0:C(6,-2) = 0.12(4); 0:0:C(2,-2) = 0.351(22); 0:0:C(4,-4) = 0.220(31); 
    0:0:C(2,2) = 0.696(23); 0:0:C(4,0) = 0.405(31); 0:0:C(6,-6) = -0.41(4); 
    0:0:C(6,4) = 0.36(4); 0:0:C(4,2) = -0.089(29); 0:0:C(6,2) = 0.11(3); 
    0:0:C(6,-4) = 0.01(3); 0:0:C(6,0) = 0.14(4); 0:0:C(2,0) = 0.984(25); 
    0:0:C(4,-2) = -0.132(27); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    4.3(8)e2, -89(15), 5.8(7), 0.58(15), 33(4), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.11724
_refine_ls_R_Fsqd_factor         0.27540
_pd_proc_ls_prof_R_factor        0.02270
_pd_proc_ls_prof_wR_factor       0.03979
_gsas_proc_ls_prof_R_B_factor    0.05436
_gsas_proc_ls_prof_wR_B_factor   0.08590
_pd_proc_ls_prof_wR_expected     0.03457
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 15 terms:
    715.9(23), 362(10), 1.3(5)e2, -3.4(8)e2, 1.17(23)e3, 2.54(17)e3, 
    -1.671(31)e4, -9.39(4)e3, 5.893(14)e4, 1.588(15)e4, -9.366(27)e4, 
    -1.258(12)e4, 7.066(31)e4, 3.81(16)e3, -2.06(3)e4, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             182
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              -3
_reflns_limit_l_max              3
_reflns_d_resolution_low         6.130
_reflns_d_resolution_high        1.148

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 110.75584 0 0 0
0.01320 110.32315 0 0 0
0.02201 109.88393 0 0 0
0.03081 107.51666 0 0 0
0.03961 105.81811 0 0 0
0.04841 106.01559 0 0 0
0.05721 107.47549 0 0 0
0.06602 109.3335 0 0 0
0.07482 109.3471 0 0 0
0.08362 109.30418 0 0 0
0.09242 108.0928 0 0 0
0.10122 107.31122 0 0 0
0.11003 106.80559 0 0 0
0.11883 105.72868 0 0 0
0.12763 105.26582 0 0 0
0.13643 105.11524 0 0 0
0.14523 104.19435 0 0 0
0.15404 104.95631 0 0 0
0.16284 104.98563 0 0 0
0.17164 107.91893 0 0 0
0.18044 107.08419 0 0 0
0.18925 105.63608 0 0 0
0.19805 102.87541 0 0 0
0.20685 104.13964 0 0 0
0.21565 106.59881 0 0 0
0.22445 106.19571 0 0 0
0.23326 104.01379 0 0 0
0.24206 102.70795 0 0 0
0.25086 104.79604 0 0 0
0.25966 107.04382 0 0 0
0.26846 108.61835 0 0 0
0.27727 108.32475 0 0 0
0.28607 107.32107 0 0 0
0.29487 107.31123 0 0 0
0.30367 107.41403 0 0 0
0.31248 107.12898 0 0 0
0.32128 107.74784 0 0 0
0.33008 108.92906 0 0 0
0.33888 109.91171 0 0 0
0.34768 110.05775 0 0 0
0.35649 110.14246 0 0 0
0.36529 110.49467 0 0 0
0.37409 112.42619 0 0 0
0.38289 112.32404 0 0 0
0.39169 111.65748 0 0 0
0.40050 112.0725 0 0 0
0.40930 112.6371 0 0 0
0.41810 112.34454 0 0 0
0.42690 111.35736 0 0 0
0.43570 110.02982 0 0 0
0.44451 108.79756 0 0 0
0.45331 108.99625 0 0 0
0.46211 109.66488 0 0 0
0.47091 109.52814 0 0 0
0.47972 109.56171 0 0 0
0.48852 108.81589 0 0 0
0.49732 108.6708 0 0 0
0.50612 108.55972 0 0 0
0.51492 109.45374 0 0 0
0.52373 109.04382 0 0 0
0.53253 107.86065 0 0 0
0.54133 108.25037 0 0 0
0.55013 109.18684 0 0 0
0.55893 109.37835 0 0 0
0.56774 108.21503 0 0 0
0.57654 108.813 0 0 0
0.58534 108.98121 0 0 0
0.59414 108.51373 0 0 0
0.60295 108.27293 0 0 0
0.61175 107.74726 0 0 0
0.62055 107.71539 0 0 0
0.62935 107.74386 0 0 0
0.63815 108.80279 0 0 0
0.64696 109.04639 0 0 0
0.65576 109.06817 0 0 0
0.66456 108.82885 0 0 0
0.67336 108.53963 0 0 0
0.68216 108.4696 0 0 0
0.69097 108.99617 0 0 0
0.69977 109.4323 0 0 0
0.70857 109.58044 0 0 0
0.71737 109.80797 0 0 0
0.72617 109.88168 0 0 0
0.73498 109.9529 0 0 0
0.74378 109.64891 0 0 0
0.75258 109.57871 0 0 0
0.76138 109.4927 0 0 0
0.77019 108.6642 0 0 0
0.77899 108.82017 0 0 0
0.78779 108.88211 0 0 0
0.79659 109.37405 0 0 0
0.80539 110.54654 0 0 0
0.81420 111.0512 0 0 0
0.82300 111.21957 0 0 0
0.83180 111.56834 0 0 0
0.84060 112.70991 0 0 0
0.84940 113.05238 0 0 0
0.85821 114.63634 0 0 0
0.86701 115.8379 0 0 0
0.87581 115.51273 0 0 0
0.88461 115.43925 0 0 0
0.89342 116.49252 0 0 0
0.90222 118.47474 0 0 0
0.91102 119.20838 0 0 0
0.91982 118.98859 0 0 0
0.92862 120.17892 0 0 0
0.93743 121.6433 0 0 0
0.94623 124.69553 0 0 0
0.95503 127.6048 0 0 0
0.96383 129.53479 0 0 0
0.97263 128.88806 0 0 0
0.98144 130.45572 0 0 0
0.99024 133.51543 0 0 0
0.99904 137.22398 0 0 0
1.00784 140.16061 0 0 0
1.01664 144.2392 0 0 0
1.02545 149.55133 0 0 0
1.03425 158.61876 0 0 0
1.04305 167.97261 0 0 0
1.05185 174.74931 0 0 0
1.06066 178.24411 0 0 0
1.06946 186.6673 0 0 0
1.07826 191.80449 0 0 0
1.08706 197.37927 0 0 0
1.09586 201.40523 0 0 0
1.10467 206.85716 0 0 0
1.11347 212.21915 0 0 0
1.12227 217.44592 0 0 0
1.13107 223.70911 0 0 0
1.13987 229.55862 0 0 0
1.14868 233.44565 0 0 0
1.15748 236.267 0 0 0
1.16628 238.97989 0 0 0
1.17508 241.5791 0 0 0
1.18389 244.14607 0 0 0
1.19269 246.09244 0 0 0
1.20149 247.80624 0 0 0
1.21029 249.82553 0 0 0
1.21909 253.07376 0 0 0
1.22790 254.70404 0 0 0
1.23670 257.19073 0 0 0
1.24550 258.5972 0 0 0
1.25430 261.32089 0 0 0
1.26310 263.48654 0 0 0
1.27191 265.89835 0 0 0
1.28071 267.25272 0 0 0
1.28951 268.56461 0 0 0
1.29831 269.48492 0 0 0
1.30711 270.96948 0 0 0
1.31592 273.02335 0 0 0
1.32472 275.95938 0 0 0
1.33352 278.41092 0 0 0
1.34232 279.08298 0 0 0
1.35113 279.92328 0 0 0
1.35993 282.03659 0 0 0
1.36873 283.7482 0 0 0
1.37753 283.50079 0 0 0
1.38633 283.84702 0 0 0
1.39514 285.58615 0 0 0
1.40394 288.04929 0 0 0
1.41274 290.63779 0 0 0
1.42154 292.01126 0 0 0
1.43034 291.69397 0 0 0
1.43915 292.48898 0 0 0
1.44795 294.04529 0 0 0
1.45675 295.19455 0 0 0
1.46555 296.04819 0 0 0
1.47436 297.97461 0 0 0
1.48316 299.06656 0 0 0
1.49196 299.62421 0 0 0
1.50076 300.47226 0 0 0
1.50956 301.64282 0 0 0
1.51837 302.38321 0 0 0
1.52717 302.85046 0 0 0
1.53597 303.4032 0 0 0
1.54477 304.08926 0 0 0
1.55357 305.38019 0 0 0
1.56238 307.56888 0 0 0
1.57118 309.07635 0 0 0
1.57998 310.25787 0 0 0
1.58878 310.53961 0 0 0
1.59758 310.40408 0 0 0
1.60639 309.92868 0 0 0
1.61519 310.81647 0 0 0
1.62399 312.98022 0 0 0
1.63279 315.03036 0 0 0
1.64160 315.61392 0 0 0
1.65040 315.03333 0 0 0
1.65920 316.00833 0 0 0
1.66800 316.42291 0 0 0
1.67680 317.89969 0 0 0
1.68561 318.39822 0 0 0
1.69441 319.16068 0 0 0
1.70321 319.47379 0 0 0
1.71201 321.12711 0 0 0
1.72081 321.50485 0 0 0
1.72962 321.83713 0 0 0
1.73842 321.93869 0 0 0
1.74722 323.20245 0 0 0
1.75602 324.56039 0 0 0
1.76483 326.23398 0 0 0
1.77363 326.69315 0 0 0
1.78243 326.22021 0 0 0
1.79123 326.31274 0 0 0
1.80003 327.991 0 0 0
1.80884 328.22256 0 0 0
1.81764 328.7048 0 0 0
1.82644 328.83249 0 0 0
1.83524 329.30862 0 0 0
1.84404 330.38025 0 0 0
1.85285 331.41333 0 0 0
1.86165 332.32565 0 0 0
1.87045 333.30609 0 0 0
1.87925 335.42612 0 0 0
1.88805 336.63467 0 0 0
1.89686 337.0098 0 0 0
1.90566 337.65482 0 0 0
1.91446 338.18701 0 0 0
1.92326 338.47183 0 0 0
1.93207 339.04288 0 0 0
1.94087 339.98233 0 0 0
1.94967 340.62659 0 0 0
1.95847 340.50851 0 0 0
1.96727 340.61267 0 0 0
1.97608 342.13654 0 0 0
1.98488 342.48291 0 0 0
1.99368 342.98752 0 0 0
2.00248 342.74557 0 0 0
2.01128 343.42496 0 0 0
2.02009 344.34671 0 0 0
2.02889 345.01633 0 0 0
2.03769 345.35922 0 0 0
2.04649 346.57864 0 0 0
2.05530 347.65079 0 0 0
2.06410 348.54755 0 0 0
2.07290 349.08563 0 0 0
2.08170 348.91046 0 0 0
2.09050 349.20395 0 0 0
2.09931 350.17383 0 0 0
2.10811 352.16541 0 0 0
2.11691 352.83826 0 0 0
2.12571 351.83801 0 0 0
2.13451 351.46021 0 0 0
2.14332 352.7088 0 0 0
2.15212 353.85852 0 0 0
2.16092 354.92825 0 0 0
2.16972 355.66357 0 0 0
2.17852 355.52054 0 0 0
2.18733 355.93631 0 0 0
2.19613 356.496 0 0 0
2.20493 356.88608 0 0 0
2.21373 356.8887 0 0 0
2.22254 357.5871 0 0 0
2.23134 357.64706 0 0 0
2.24014 358.03302 0 0 0
2.24894 359.17267 0 0 0
2.25774 360.11029 0 0 0
2.26655 360.51056 0 0 0
2.27535 361.27399 0 0 0
2.28415 362.05914 0 0 0
2.29295 362.13449 0 0 0
2.30175 362.01767 0 0 0
2.31056 362.53317 0 0 0
2.31936 363.77908 0 0 0
2.32816 364.87384 0 0 0
2.33696 364.45203 0 0 0
2.34576 364.63861 0 0 0
2.35457 365.14557 0 0 0
2.36337 365.06735 0 0 0
2.37217 365.40747 0 0 0
2.38097 366.44281 0 0 0
2.38978 366.41934 0 0 0
2.39858 367.2616 0 0 0
2.40738 367.61365 0 0 0
2.41618 368.10019 0 0 0
2.42498 368.91086 0 0 0
2.43379 369.16342 0 0 0
2.44259 369.89212 0 0 0
2.45139 370.40613 0 0 0
2.46019 370.991 0 0 0
2.46899 371.47464 0 0 0
2.47780 371.59756 0 0 0
2.48660 371.59445 0 0 0
2.49540 371.93173 0 0 0
2.50420 373.36069 0 0 0
2.51301 373.36581 0 0 0
2.52181 373.23825 0 0 0
2.53061 373.46002 0 0 0
2.53941 374.32434 0 0 0
2.54821 374.81125 0 0 0
2.55702 374.95822 0 0 0
2.56582 374.90073 0 0 0
2.57462 375.15601 0 0 0
2.58342 375.43356 0 0 0
2.59222 375.73462 0 0 0
2.60103 376.39999 0 0 0
2.60983 377.21326 0 0 0
2.61863 377.81 0 0 0
2.62743 378.08163 0 0 0
2.63624 378.14938 0 0 0
2.64504 378.89777 0 0 0
2.65384 378.91599 0 0 0
2.66264 379.18719 0 0 0
2.67144 380.13974 0 0 0
2.68025 381.11929 0 0 0
2.68905 381.16275 0 0 0
2.69785 380.80701 375.456759 375.438232 0.002626002
2.70665 380.71506 376.464373 376.44571 0.002626636
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33.16199 192.3167 0 0 0
33.17079 196.03487 0 0 0
33.17959 185.71336 0 0 0
33.18839 177.37781 0 0 0
33.19720 175.31221 0 0 0
33.20600 182.77463 0 0 0
33.21480 189.71965 0 0 0
33.22360 197.94803 0 0 0
33.23240 206.32433 0 0 0
33.24121 194.77634 0 0 0
33.25001 187.47476 0 0 0
33.25881 194.99188 0 0 0
33.26761 209.24583 0 0 0
33.27641 209.8961 0 0 0
33.28522 200.58601 0 0 0
33.29402 203.41409 0 0 0
33.30282 204.51677 0 0 0
33.31162 198.65907 0 0 0
33.32042 196.23512 0 0 0
33.32923 197.56725 0 0 0
33.33803 192.98198 0 0 0
33.34683 190.50171 0 0 0
33.35563 191.12936 0 0 0
33.36444 186.78056 0 0 0
33.37324 179.81932 0 0 0
33.38204 181.33882 0 0 0
33.39084 197.60098 0 0 0
33.39964 201.37881 0 0 0
33.40845 188.17862 0 0 0
33.41725 177.65666 0 0 0
33.42605 178.16243 0 0 0
33.43485 191.4052 0 0 0
33.44365 206.74551 0 0 0
33.45246 205.58549 0 0 0
33.46126 188.61488 0 0 0
33.47006 174.65402 0 0 0
33.47886 178.80777 0 0 0
33.48766 181.98099 0 0 0
33.49647 185.23526 0 0 0
33.50527 191.4133 0 0 0
33.51407 202.72023 0 0 0
33.52287 200.43845 0 0 0
33.53168 195.67857 0 0 0
33.54048 195.9381 0 0 0
33.54928 201.62988 0 0 0
33.55808 201.16354 0 0 0
33.56688 189.25783 0 0 0
33.57569 185.02327 0 0 0
33.58449 189.7247 0 0 0
33.59329 197.91017 0 0 0
33.60209 200.21811 0 0 0
33.61089 203.64636 0 0 0
33.61970 207.37778 0 0 0
33.62850 207.08028 0 0 0
33.63730 206.43526 0 0 0
33.64610 216.629 0 0 0
33.65491 222.90099 0 0 0
33.66371 213.43568 0 0 0
33.67251 200.47888 0 0 0
33.68131 189.31226 0 0 0
33.69011 188.09996 0 0 0
33.69892 194.13449 0 0 0
33.70772 191.18904 0 0 0
33.71652 185.73462 0 0 0
33.72532 187.05804 0 0 0
33.73412 193.95503 0 0 0
33.74293 209.27826 0 0 0
33.75173 217.28299 0 0 0
33.76053 214.9043 0 0 0
33.76933 207.70734 0 0 0
33.77813 213.16019 0 0 0
33.78694 216.51805 0 0 0
33.79574 217.14507 0 0 0
33.80454 215.62955 0 0 0
33.81334 200.70099 0 0 0
33.82215 199.17194 0 0 0
33.83095 200.98653 0 0 0
33.83975 192.12828 0 0 0
33.84855 186.04652 0 0 0
33.85735 192.29912 0 0 0
33.86616 197.36069 0 0 0
33.87496 192.77786 0 0 0
33.88376 184.07672 0 0 0
33.89256 179.1068 0 0 0
33.90136 181.44847 0 0 0
33.91017 184.84555 0 0 0
33.91897 190.61649 0 0 0
33.92777 187.89432 0 0 0
33.93657 186.1459 0 0 0
33.94537 196.71346 0 0 0
33.95418 219.88226 0 0 0
33.96298 235.2683 0 0 0
33.97178 232.89232 0 0 0
33.98058 214.57162 0 0 0
33.98939 198.29994 0 0 0
33.99819 192.58415 0 0 0
34.00699 193.10654 0 0 0
34.01579 191.82834 0 0 0
34.02459 188.82555 0 0 0
34.03340 191.18129 0 0 0
34.04220 194.65854 0 0 0
34.05100 192.1899 0 0 0
34.05980 184.26202 0 0 0
34.06860 184.75313 0 0 0
34.07741 189.72658 0 0 0
34.08621 195.52193 0 0 0
34.09501 202.09258 0 0 0
34.10381 208.31975 0 0 0
34.11262 200.69208 0 0 0
34.12142 198.75293 0 0 0
34.13022 205.98398 0 0 0
34.13902 212.92979 0 0 0
34.14782 209.82584 0 0 0
34.15663 216.24896 0 0 0
34.16543 223.86574 0 0 0
34.17423 216.72589 0 0 0
34.18303 210.29659 0 0 0
34.19183 208.64774 0 0 0
34.20064 205.87668 0 0 0
34.20944 206.01738 0 0 0
34.21824 208.76073 0 0 0
34.22704 215.30975 0 0 0
34.23584 220.26549 0 0 0
34.24465 219.66844 0 0 0
34.25345 210.07269 0 0 0
34.26225 201.4525 0 0 0
34.27105 197.47652 0 0 0
34.27986 193.54979 0 0 0
34.28866 196.99593 0 0 0
34.29746 199.60143 0 0 0
34.30626 206.09831 0 0 0
34.31506 210.8784 0 0 0
34.32387 213.12354 0 0 0
34.33267 208.61415 0 0 0
34.34147 201.1747 0 0 0
34.35027 195.56096 0 0 0
34.35907 200.29477 0 0 0
34.36788 205.89812 0 0 0
34.37668 207.92461 0 0 0
34.38548 203.48642 0 0 0
34.39428 198.01422 0 0 0
34.40308 196.43085 0 0 0
34.41189 198.11072 0 0 0
34.42069 205.59393 0 0 0
34.42949 201.61581 0 0 0
34.43829 193.42157 0 0 0
34.44710 193.24892 0 0 0
34.45590 205.51917 0 0 0
34.46470 201.07846 0 0 0
34.47350 200.50363 0 0 0
34.48230 198.75652 0 0 0
34.49111 195.26862 0 0 0
34.49991 194.50514 0 0 0
34.50871 196.37338 0 0 0
34.51751 193.33823 0 0 0
34.52631 191.6992 0 0 0
34.53512 193.57404 0 0 0
34.54392 204.79427 0 0 0
34.55272 211.38161 0 0 0
34.56152 213.20715 0 0 0
34.57033 215.28252 0 0 0
34.57913 213.12228 0 0 0
34.58793 199.82918 0 0 0
34.59673 192.21178 0 0 0
34.60553 199.22937 0 0 0
34.61434 200.25269 0 0 0
34.62314 202.32487 0 0 0
34.63194 199.47891 0 0 0
34.64074 197.73679 0 0 0
34.64954 202.18149 0 0 0
34.65835 209.14265 0 0 0
34.66715 215.06604 0 0 0
34.67595 216.42592 0 0 0
34.68475 226.52576 0 0 0
34.69355 220.13721 0 0 0
34.70236 216.68599 0 0 0
34.71116 219.27774 0 0 0
34.71996 221.1003 0 0 0
34.72876 213.19597 0 0 0
34.73757 211.75209 0 0 0
34.74637 211.97963 0 0 0
34.75517 212.06721 0 0 0
34.76397 212.37788 0 0 0
34.77277 192.99704 0 0 0
34.78158 201.81514 0 0 0
34.79038 224.69511 0 0 0
34.79918 234.62692 0 0 0
34.80798 219.94838 0 0 0
34.81678 206.11282 0 0 0
34.82559 202.38014 0 0 0
34.83439 203.45311 0 0 0
34.84319 217.65799 0 0 0
34.85199 229.47359 0 0 0
34.86079 220.77924 0 0 0
34.86960 214.70055 0 0 0
34.87840 215.84871 0 0 0
34.88720 207.48346 0 0 0
34.89600 198.26012 0 0 0
34.90481 209.38188 0 0 0
34.91361 221.45175 0 0 0
34.92241 219.41377 0 0 0
34.93121 200.76939 0 0 0
34.94001 186.23286 0 0 0
34.94882 191.35057 0 0 0
34.95762 204.7468 0 0 0
34.96642 211.39467 0 0 0
34.97522 208.37848 0 0 0
34.98402 210.68422 0 0 0
34.99283 211.15353 0 0 0
35.00163 207.44913 0 0 0
35.01043 200.77229 0 0 0
35.01923 197.94839 0 0 0
35.02804 199.61237 0 0 0
35.03684 203.36011 0 0 0
35.04564 207.34138 0 0 0
35.05444 203.60095 0 0 0
35.06324 206.01622 0 0 0
35.07205 207.13951 0 0 0
35.08085 207.36482 0 0 0
35.08965 209.82947 0 0 0
35.09845 212.16348 0 0 0
35.10725 212.31084 0 0 0
35.11606 215.99141 0 0 0
35.12486 218.55672 0 0 0
35.13366 215.35765 0 0 0
35.14246 215.17902 0 0 0
35.15126 211.89168 0 0 0
35.16007 210.57915 0 0 0
35.16887 216.60541 0 0 0
35.17767 221.53461 0 0 0
35.18647 218.5257 0 0 0
35.19528 216.29338 0 0 0
35.20408 221.14206 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_009rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031870'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T11:14|clau1_009rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T11:14
_pd_proc_info_datetime           2020-10-21T11:14
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     57
_refine_ls_goodness_of_fit_all   0.969
_refine_ls_shift/su_max          0.0005
_refine_ls_wR_factor_obs         0.03274
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   5.0087(6)
_cell_length_b                   12.31139(20)
_cell_length_c                   4.3629(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.593(6)
_cell_angle_gamma                90
_cell_volume                     268.169(18)
_exptl_crystal_density_diffrn    4.9002
_cell_measurement_temperature    293
_cell_measurement_pressure       5.17e6(5)
_diffrn_ambient_pressure         5.17e6(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2645(14) 0.09326(23) 0.0464(7) 1.000 Uiso 0.0025(10) 4
As2 As 0.3387(10) 0.35418(26) 0.0156(9) 1.000 Uiso 0.0025 4
O3 O 0.424(4) 0.2191(6) 0.126(5) 1.000 Uiso 0.0025 4
O4 O 0.6423(29) 0.4145(15) 0.1541(23) 1.000 Uiso 0.0025 4
O5 O -0.0438(29) 0.1378(20) 0.1510(28) 1.000 Uiso 0.0025 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.766(9) 1_555 1_555 yes
As1 O4 1.773(8) 1_555 4_454 yes
As1 O5 1.734(9) 1_555 1_555 yes
As2 O3 1.774(9) 1_555 1_555 yes
As2 O4 1.756(9) 1_555 1_555 yes
As2 O5 1.743(8) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 110.7(10) 1_555 1_555 4_454 yes
O3 As1 O5 94.0(11) 1_555 1_555 1_555 yes
O4 As1 O5 91.5(7) 4_454 1_555 1_555 yes
O3 As2 O4 96.8(8) 1_555 1_555 1_555 yes
O3 As2 O5 102.1(14) 1_555 1_555 4_554 yes
O4 As2 O5 86.8(7) 1_555 1_555 4_554 yes
As1 O3 As2 132.3(9) 1_555 1_555 1_555 yes
As1 O4 As2 122.1(8) 4_555 1_555 1_555 yes
As1 O5 As2 129.1(9) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.183(25); 0:0:C(4,4) = 0.839(29); 
    0:0:C(6,-2) = 0.074(31); 0:0:C(2,-2) = 0.408(17); 0:0:C(4,-4) = 0.222(23); 
    0:0:C(2,2) = 0.763(18); 0:0:C(4,0) = 0.366(25); 0:0:C(6,-6) = -0.33(3); 
    0:0:C(6,4) = 0.247(31); 0:0:C(4,2) = -0.047(22); 0:0:C(6,2) = 0.129(27); 
    0:0:C(6,-4) = 0.020(26); 0:0:C(6,0) = 0.19(3); 0:0:C(2,0) = 0.855(19); 
    0:0:C(4,-2) = -0.059(20); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    4.3(6)e2, -83(11), 5.2(5), 54.90(12), 18.7(30), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.10430
_refine_ls_R_Fsqd_factor         0.26562
_pd_proc_ls_prof_R_factor        0.01887
_pd_proc_ls_prof_wR_factor       0.03256
_gsas_proc_ls_prof_R_B_factor    0.04018
_gsas_proc_ls_prof_wR_B_factor   0.06293
_pd_proc_ls_prof_wR_expected     0.03422
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 15 terms:
    785.8(18), 487(8), -1.9(3)e2, -1.70(6)e3, 1.72(17)e3, 5.70(12)e3, 
    -1.391(23)e4, -5414(29), 4.657(10)e4, -7.15(11)e3, -7.709(20)e4, 
    1.585(9)e4, 6.280(23)e4, -7.57(12)e3, -2.011(24)e4, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             276
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              -4
_reflns_limit_l_max              4
_reflns_d_resolution_low         6.156
_reflns_d_resolution_high        1.002

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 101.96779 0 0 0
0.01320 103.2094 0 0 0
0.02201 103.15934 0 0 0
0.03081 103.89492 0 0 0
0.03961 107.76778 0 0 0
0.04841 108.02039 0 0 0
0.05721 107.09109 0 0 0
0.06602 103.20508 0 0 0
0.07482 103.08594 0 0 0
0.08362 104.26283 0 0 0
0.09242 106.02371 0 0 0
0.10122 106.59052 0 0 0
0.11003 107.58009 0 0 0
0.11883 109.50938 0 0 0
0.12763 109.1133 0 0 0
0.13643 108.0558 0 0 0
0.14523 106.11562 0 0 0
0.15404 105.00819 0 0 0
0.16284 106.52422 0 0 0
0.17164 107.27776 0 0 0
0.18044 108.30508 0 0 0
0.18925 108.13286 0 0 0
0.19805 109.26132 0 0 0
0.20685 109.33853 0 0 0
0.21565 108.8606 0 0 0
0.22445 107.27562 0 0 0
0.23326 106.8908 0 0 0
0.24206 106.5947 0 0 0
0.25086 107.6922 0 0 0
0.25966 108.99576 0 0 0
0.26846 108.76656 0 0 0
0.27727 107.28078 0 0 0
0.28607 106.66967 0 0 0
0.29487 107.66994 0 0 0
0.30367 108.04945 0 0 0
0.31248 109.64555 0 0 0
0.32128 111.64771 0 0 0
0.33008 112.37835 0 0 0
0.33888 112.49126 0 0 0
0.34768 112.52763 0 0 0
0.35649 111.20336 0 0 0
0.36529 109.69016 0 0 0
0.37409 109.10336 0 0 0
0.38289 109.51525 0 0 0
0.39169 109.45005 0 0 0
0.40050 109.96912 0 0 0
0.40930 110.61887 0 0 0
0.41810 110.94144 0 0 0
0.42690 110.40607 0 0 0
0.43570 111.28844 0 0 0
0.44451 111.6206 0 0 0
0.45331 112.10887 0 0 0
0.46211 111.04123 0 0 0
0.47091 110.7681 0 0 0
0.47972 110.76339 0 0 0
0.48852 110.99457 0 0 0
0.49732 111.56732 0 0 0
0.50612 111.79297 0 0 0
0.51492 111.17152 0 0 0
0.52373 109.86125 0 0 0
0.53253 109.41673 0 0 0
0.54133 109.31521 0 0 0
0.55013 109.50679 0 0 0
0.55893 109.88685 0 0 0
0.56774 110.47197 0 0 0
0.57654 110.81369 0 0 0
0.58534 111.1884 0 0 0
0.59414 111.25317 0 0 0
0.60295 112.2943 0 0 0
0.61175 112.54176 0 0 0
0.62055 112.54774 0 0 0
0.62935 112.6379 0 0 0
0.63815 112.4983 0 0 0
0.64696 111.45451 0 0 0
0.65576 110.4605 0 0 0
0.66456 109.54501 0 0 0
0.67336 108.94782 0 0 0
0.68216 108.94092 0 0 0
0.69097 109.37196 0 0 0
0.69977 109.87595 0 0 0
0.70857 110.10729 0 0 0
0.71737 109.90191 0 0 0
0.72617 109.66831 0 0 0
0.73498 109.22251 0 0 0
0.74378 109.07408 0 0 0
0.75258 110.04635 0 0 0
0.76138 112.32545 0 0 0
0.77019 113.73949 0 0 0
0.77899 114.103 0 0 0
0.78779 113.42011 0 0 0
0.79659 113.83018 0 0 0
0.80539 113.59641 0 0 0
0.81420 112.39915 0 0 0
0.82300 112.6929 0 0 0
0.83180 113.11629 0 0 0
0.84060 113.81612 0 0 0
0.84940 113.7803 0 0 0
0.85821 113.9057 0 0 0
0.86701 113.19244 0 0 0
0.87581 113.76401 0 0 0
0.88461 115.98639 0 0 0
0.89342 117.76283 0 0 0
0.90222 118.86081 0 0 0
0.91102 117.78085 0 0 0
0.91982 121.04022 0 0 0
0.92862 124.05293 0 0 0
0.93743 126.75634 0 0 0
0.94623 125.2317 0 0 0
0.95503 126.97208 0 0 0
0.96383 130.29276 0 0 0
0.97263 132.78917 0 0 0
0.98144 133.96408 0 0 0
0.99024 134.32977 0 0 0
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33.82215 183.82715 0 0 0
33.83095 181.57532 0 0 0
33.83975 188.09155 0 0 0
33.84855 197.61966 0 0 0
33.85735 204.75722 0 0 0
33.86616 205.75983 0 0 0
33.87496 199.80865 0 0 0
33.88376 187.62981 0 0 0
33.89256 180.35735 0 0 0
33.90136 189.33742 0 0 0
33.91017 182.63718 0 0 0
33.91897 180.80783 0 0 0
33.92777 186.9473 0 0 0
33.93657 193.88422 0 0 0
33.94537 198.62889 0 0 0
33.95418 196.62149 0 0 0
33.96298 201.31612 0 0 0
33.97178 201.11195 0 0 0
33.98058 199.52002 0 0 0
33.98939 198.59506 0 0 0
33.99819 202.49371 0 0 0
34.00699 197.82619 0 0 0
34.01579 191.62018 0 0 0
34.02459 202.44972 0 0 0
34.03340 207.06987 0 0 0
34.04220 209.54312 0 0 0
34.05100 201.06914 0 0 0
34.05980 196.51427 0 0 0
34.06860 194.04411 0 0 0
34.07741 204.86665 0 0 0
34.08621 207.86655 0 0 0
34.09501 207.98921 0 0 0
34.10381 206.4687 0 0 0
34.11262 202.12416 0 0 0
34.12142 193.5498 0 0 0
34.13022 190.23422 0 0 0
34.13902 196.23441 0 0 0
34.14782 195.3486 0 0 0
34.15663 204.23065 0 0 0
34.16543 210.04344 0 0 0
34.17423 210.91811 0 0 0
34.18303 203.02467 0 0 0
34.19183 199.71512 0 0 0
34.20064 209.28697 0 0 0
34.20944 222.11415 0 0 0
34.21824 220.54283 0 0 0
34.22704 203.89189 0 0 0
34.23584 198.05469 0 0 0
34.24465 201.13953 0 0 0
34.25345 205.06862 0 0 0
34.26225 206.95428 0 0 0
34.27105 206.97542 0 0 0
34.27986 205.12314 0 0 0
34.28866 202.4408 0 0 0
34.29746 205.90607 0 0 0
34.30626 214.51537 0 0 0
34.31506 221.79874 0 0 0
34.32387 211.78465 0 0 0
34.33267 198.57707 0 0 0
34.34147 200.10791 0 0 0
34.35027 196.93692 0 0 0
34.35907 193.57941 0 0 0
34.36788 195.75681 0 0 0
34.37668 201.35835 0 0 0
34.38548 208.72031 0 0 0
34.39428 211.73677 0 0 0
34.40308 209.37645 0 0 0
34.41189 207.53949 0 0 0
34.42069 212.28499 0 0 0
34.42949 212.93394 0 0 0
34.43829 215.28279 0 0 0
34.44710 220.7545 0 0 0
34.45590 210.14001 0 0 0
34.46470 199.58582 0 0 0
34.47350 192.38011 0 0 0
34.48230 197.3466 0 0 0
34.49111 207.70598 0 0 0
34.49991 210.83865 0 0 0
34.50871 209.90785 0 0 0
34.51751 208.02167 0 0 0
34.52631 198.26141 0 0 0
34.53512 187.27794 0 0 0
34.54392 191.56448 0 0 0
34.55272 201.81599 0 0 0
34.56152 202.24103 0 0 0
34.57033 198.49725 0 0 0
34.57913 198.24159 0 0 0
34.58793 200.69133 0 0 0
34.59673 199.95126 0 0 0
34.60553 206.63542 0 0 0
34.61434 207.70598 0 0 0
34.62314 206.17209 0 0 0
34.63194 207.90086 0 0 0
34.64074 211.39395 0 0 0
34.64954 212.25618 0 0 0
34.65835 211.45602 0 0 0
34.66715 210.93784 0 0 0
34.67595 212.11369 0 0 0
34.68475 203.49292 0 0 0
34.69355 191.31241 0 0 0
34.70236 192.34775 0 0 0
34.71116 217.73482 0 0 0
34.71996 232.22504 0 0 0
34.72876 213.42186 0 0 0
34.73757 203.95082 0 0 0
34.74637 206.56285 0 0 0
34.75517 214.91826 0 0 0
34.76397 199.17659 0 0 0
34.77277 202.64375 0 0 0
34.78158 212.0694 0 0 0
34.79038 209.11366 0 0 0
34.79918 204.67197 0 0 0
34.80798 206.79224 0 0 0
34.81678 203.66582 0 0 0
34.82559 199.56055 0 0 0
34.83439 202.84392 0 0 0
34.84319 214.55957 0 0 0
34.85199 207.02299 0 0 0
34.86079 203.16599 0 0 0
34.86960 211.58467 0 0 0
34.87840 223.51573 0 0 0
34.88720 221.57942 0 0 0
34.89600 202.59712 0 0 0
34.90481 181.83116 0 0 0
34.91361 182.77791 0 0 0
34.92241 194.59241 0 0 0
34.93121 210.8147 0 0 0
34.94001 211.64076 0 0 0
34.94882 208.75441 0 0 0
34.95762 210.26663 0 0 0
34.96642 208.21301 0 0 0
34.97522 206.28877 0 0 0
34.98402 205.78142 0 0 0
34.99283 207.311 0 0 0
35.00163 209.59122 0 0 0
35.01043 210.80328 0 0 0
35.01923 207.59497 0 0 0
35.02804 205.31244 0 0 0
35.03684 207.29243 0 0 0
35.04564 208.89685 0 0 0
35.05444 210.23553 0 0 0
35.06324 212.22581 0 0 0
35.07205 216.02477 0 0 0
35.08085 213.68216 0 0 0
35.08965 206.30762 0 0 0
35.09845 207.01064 0 0 0
35.10725 214.6132 0 0 0
35.11606 226.77219 0 0 0
35.12486 226.32886 0 0 0
35.13366 217.11691 0 0 0
35.14246 204.13077 0 0 0
35.15126 194.02658 0 0 0
35.16007 206.10062 0 0 0
35.16887 221.23477 0 0 0
35.17767 223.52495 0 0 0
35.18647 212.55772 0 0 0
35.19528 206.85396 0 0 0
35.20408 210.51022 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_020rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031880'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T14:02|clau1_020rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T14:02
_pd_proc_info_datetime           2020-10-21T14:02
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     57
_refine_ls_goodness_of_fit_all   0.477
_refine_ls_shift/su_max          0.0008
_refine_ls_wR_factor_obs         0.01588
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   4.6166(4)
_cell_length_b                   11.5551(5)
_cell_length_c                   4.05120(28)
_cell_angle_alpha                90
_cell_angle_beta                 94.807(3)
_cell_angle_gamma                90
_cell_volume                     215.354(11)
_exptl_crystal_density_diffrn    6.1020
_cell_measurement_temperature    293
_cell_measurement_pressure       2.527e7(5)
_diffrn_ambient_pressure         2.527e7(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2885(11) 0.08393(28) 0.0787(8) 1.000 Uiso 0.0048(17) 4
As2 As 0.3157(7) 0.3575(3) 0.0323(7) 1.000 Uiso 0.0048 4
O3 O 0.4676(22) 0.2191(4) 0.108(5) 1.000 Uiso 0.0048 4
O4 O 0.6608(21) 0.4178(15) 0.1547(16) 1.000 Uiso 0.0048 4
O5 O -0.0811(18) 0.1135(20) 0.1275(16) 1.000 Uiso 0.0048 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.767(5) 1_555 1_555 yes
As1 O4 1.769(4) 1_555 4_454 yes
As1 O5 1.768(5) 1_555 1_555 yes
As2 O3 1.763(5) 1_555 1_555 yes
As2 O4 1.772(5) 1_555 1_555 yes
As2 O5 1.778(4) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 101.1(8) 1_555 1_555 4_454 yes
O3 As1 O5 105.8(8) 1_555 1_555 1_555 yes
O4 As1 O5 82.2(4) 4_454 1_555 1_555 yes
O3 As2 O4 88.4(7) 1_555 1_555 1_555 yes
O3 As2 O5 101.5(12) 1_555 1_555 4_554 yes
O4 As2 O5 83.1(4) 1_555 1_555 4_554 yes
As1 O3 As2 127.8(5) 1_555 1_555 1_555 yes
As1 O4 As2 119.1(5) 4_555 1_555 1_555 yes
As1 O5 As2 118.4(5) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = -0.008(23); 0:0:C(4,4) = 0.320(21); 
    0:0:C(6,-2) = -0.245(29); 0:0:C(2,-2) = 0.039(16); 0:0:C(4,-4) = -0.222(20); 
    0:0:C(2,2) = 0.416(16); 0:0:C(4,0) = -0.367(19); 0:0:C(6,-6) = -0.146(28); 
    0:0:C(6,4) = -0.171(25); 0:0:C(4,2) = -0.326(20); 0:0:C(6,2) = 0.001(26); 
    0:0:C(6,-4) = 0.111(20); 0:0:C(6,0) = -0.152(24); 0:0:C(2,0) = -0.274(13); 
    0:0:C(4,-2) = -0.095(23); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    5.4(4)e3, -8.1(6)e2, 35.2(26), 182.5(9), -27(11), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.02533
_refine_ls_R_Fsqd_factor         0.04166
_pd_proc_ls_prof_R_factor        0.01069
_pd_proc_ls_prof_wR_factor       0.01586
_gsas_proc_ls_prof_R_B_factor    0.01699
_gsas_proc_ls_prof_wR_B_factor   0.02764
_pd_proc_ls_prof_wR_expected     0.03383
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 15 terms:
    802.2(16), 272(8), 10(4)e1, 6.4(11)e2, -2.3(4)e3, -4.7(5)e3, 
    1.47(13)e4, 1.39(7)e4, -4.48(15)e4, -1.995(9)e4, 6.74(5)e4, 
    1.38(8)e4, -4.90(19)e4, -3.7(4)e3, 1.39(9)e4, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             164
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              -3
_reflns_limit_l_max              3
_reflns_d_resolution_low         3.811
_reflns_d_resolution_high        1.110

# POWDER DATA TABLE
_pd_meas_number_of_points        1833

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
5.70817 466.34814 467.653731 466.56212 0.002144321
5.71698 467.09332 467.663339 466.555387 0.0021409
5.72578 467.46478 467.695202 466.570282 0.002139199
5.73458 468.39325 467.748329 466.605775 0.002134958
5.74338 469.00565 467.821777 466.660875 0.00213217
5.75219 469.64612 467.914622 466.734616 0.002129263
5.76099 469.9631 468.025996 466.826071 0.002127827
5.76979 470.83911 468.167686 466.934349 0.002123868
5.77859 471.03424 468.313667 467.058572 0.002122988
5.78739 471.25995 468.475773 467.197917 0.002121971
5.79620 470.97302 468.653258 467.351562 0.002123264
5.80500 470.93201 468.84631 467.518735 0.002123449
5.81380 470.42816 469.052529 467.698695 0.002125723
5.82260 470.50195 469.272149 467.890702 0.00212539
5.83140 471.43558 469.504593 468.094064 0.002121181
5.84021 472.31274 469.749331 468.308124 0.002117241
5.84901 472.5408 470.005834 468.532215 0.002116219
5.85781 472.63873 470.288233 468.765735 0.002115781
5.86661 471.65323 470.566965 469.008064 0.002120202
5.87541 470.75842 470.856203 469.258639 0.002124232
5.88422 469.93723 471.155633 469.516928 0.002127944
5.89302 470.90146 471.467932 469.782366 0.002123587
5.90182 471.5365 471.786918 470.054478 0.002120727
5.91062 471.8067 472.11538 470.33275 0.002119512
5.91943 471.69693 472.453217 470.616724 0.002120005
5.92823 472.32571 472.800414 470.905973 0.002117183
5.93703 472.61078 473.156979 471.200037 0.002115906
5.94583 473.23383 473.523065 471.498528 0.00211312
5.95463 473.6467 473.899084 471.801066 0.002111278
5.96344 473.78137 474.285002 472.107247 0.002110678
5.97224 474.01373 474.681501 472.41675 0.002109644
5.98104 474.07895 475.089197 472.729207 0.002109353
5.98984 474.70004 475.50891 473.044305 0.002106593
5.99864 475.64517 475.941709 473.36176 0.002102408
6.00745 476.00989 476.388878 473.681248 0.002100797
6.01625 475.99057 476.852071 474.002522 0.002100882
6.02505 475.79852 477.333284 474.325289 0.00210173
6.03385 475.70432 477.835527 474.649321 0.002102146
6.04266 476.66608 478.361229 474.974398 0.002097905
6.05146 477.26102 478.914987 475.300264 0.002095289
6.06026 477.5401 479.502541 475.626731 0.002094065
6.06906 477.93756 480.131987 475.953625 0.002092324
6.07786 478.41925 480.815116 476.280719 0.002090217
6.08667 478.41074 481.570175 476.607881 0.002090254
6.09547 479.43542 482.425413 476.934914 0.002085787
6.10427 480.81482 483.424226 477.261691 0.002079803
6.11307 481.62793 484.63256 477.588083 0.002076292
6.12187 482.51923 486.145191 477.913929 0.002072456
6.13068 483.36426 488.091743 478.239147 0.002068833
6.13948 484.41241 490.635984 478.563593 0.002064357
6.14828 485.30225 493.967756 478.887179 0.002060572
6.15708 487.74445 498.282969 479.209836 0.002050254
6.16589 491.11905 503.742689 479.531446 0.002036166
6.17469 496.33807 510.436387 479.851948 0.002014756
6.18349 504.09781 518.320227 480.171295 0.001983742
6.19229 515.25562 527.148156 480.489397 0.001940784
6.20109 530.18896 536.387133 480.806231 0.00188612
6.20990 548.64349 545.107538 481.121719 0.001822677
6.21870 566.76849 551.971268 481.435843 0.001764389
6.22750 580.73578 555.520063 481.748592 0.001721953
6.23630 584.12347 554.871611 482.059898 0.001711967
6.24510 576.52972 550.304739 482.369766 0.001734516
6.25391 558.91382 543.061053 482.678202 0.001789185
6.26271 538.81885 534.611598 482.985157 0.001855911
6.27151 521.2887 526.118926 483.290667 0.001918323
6.28031 508.64462 518.321908 483.594702 0.001966009
6.28911 499.92947 511.610442 483.897288 0.002000282
6.29792 495.02969 506.128566 484.198451 0.002020081
6.30672 492.64709 501.856177 484.498174 0.002029851
6.31552 491.30856 498.658872 484.796514 0.002035381
6.32432 490.68173 496.356488 485.093466 0.002037981
6.33313 490.59235 494.753015 485.389069 0.002038352
6.34193 490.52319 493.668445 485.683375 0.00203864
6.35073 490.32999 492.957061 485.97639 0.002039443
6.35953 490.10873 492.499437 486.268165 0.002040364
6.36833 489.6044 492.217602 486.558761 0.002042465
6.37714 489.49286 492.05673 486.848194 0.002042931
6.38594 490.03397 491.986958 487.136539 0.002040675
6.39474 490.66739 491.972937 487.423817 0.00203804
6.40354 490.66748 492.005748 487.710097 0.00203804
6.41234 490.21472 492.075407 487.995454 0.002039922
6.42115 490.55069 492.183397 488.279907 0.002038525
6.42995 491.18362 492.307859 488.563552 0.002035899
6.43875 492.29648 492.453377 488.846416 0.002031296
6.44755 492.49011 492.619628 489.128583 0.002030498
6.45636 492.57968 492.79907 489.410127 0.002030128
6.46516 493.02585 492.994617 489.691085 0.002028291
6.47396 493.5625 493.200911 489.971543 0.002026086
6.48276 493.89783 493.419276 490.251579 0.00202471
6.49156 494.62463 493.649496 490.531235 0.002021735
6.50037 495.33859 493.89197 490.810612 0.002018821
6.50917 495.35962 494.147609 491.089754 0.002018735
6.51797 496.00992 494.417795 491.368742 0.002016089
6.52677 496.95862 494.704134 491.647667 0.00201224
6.53557 498.10361 495.007989 491.926574 0.002007614
6.54438 499.44849 495.330036 492.205563 0.002002208
6.55318 500.11542 495.669483 492.484678 0.001999538
6.56198 500.47192 496.023368 492.764009 0.001998114
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19.87079 975.87036 973.761247 946.385228 0.001024726
19.87959 974.75427 972.521434 946.304264 0.0010259
19.88839 972.94489 971.311456 946.223557 0.001027807
19.89719 971.15564 970.132523 946.14314 0.001029701
19.90599 970.18268 968.991704 946.063021 0.001030734
19.91480 969.16254 967.899938 945.983206 0.001031819
19.92360 967.40222 966.871814 945.903728 0.001033696
19.93240 966.07251 965.922662 945.824601 0.001035119
19.94120 964.93842 965.06839 945.745822 0.001036336
19.95001 964.49048 964.324891 945.667406 0.001036817
19.95881 964.73828 963.706927 945.589382 0.001036551
19.96761 964.45807 963.227963 945.511757 0.001036852
19.97641 963.51837 962.899059 945.434534 0.001037863
19.98521 963.02448 962.72955 945.35776 0.001038395
19.99402 963.43829 962.725614 945.281395 0.001037949
20.00282 964.02728 962.890297 945.205486 0.001037315
20.01162 964.33038 963.22396 945.130027 0.001036989
20.02042 965.24524 963.722607 945.055046 0.001036006
20.02922 965.79034 964.379522 944.980544 0.001035421
20.03803 966.48468 965.183575 944.906524 0.001034678
20.04683 967.05359 966.12007 944.833028 0.001034069
20.05563 967.74506 967.171387 944.760016 0.00103333
20.06443 968.86511 968.314805 944.687529 0.001032135
20.07324 970.07495 969.525818 944.61556 0.001030848
20.08204 971.28845 970.775398 944.544132 0.00102956
20.09084 972.62054 972.033688 944.473245 0.00102815
20.09964 974.62946 973.268647 944.402914 0.001026031
20.10844 975.73035 974.449089 944.333129 0.001024873
20.11725 976.05414 975.545867 944.263896 0.001024533
20.12605 977.07788 976.532238 944.195236 0.00102346
20.13485 978.255 977.387188 944.127138 0.001022228
20.14365 978.98944 978.093527 944.059624 0.001021461
20.15245 978.62305 978.639585 943.992688 0.001021844
20.16126 978.70502 979.017197 943.926342 0.001021758
20.17006 978.45947 979.221857 943.860574 0.001022015
20.17886 977.65527 979.252278 943.795386 0.001022855
20.18766 976.94891 979.110524 943.730795 0.001023595
20.19646 977.1922 978.804369 943.666788 0.00102334
20.20527 977.3421 978.346531 943.603381 0.001023183
20.21407 976.8244 977.756138 943.540581 0.001023725
20.22287 976.10608 977.057995 943.478353 0.001024479
20.23167 975.40485 976.282761 943.416723 0.001025215
20.24047 975.29462 975.463287 943.355678 0.001025331
20.24928 975.71655 974.634766 943.29523 0.001024888
20.25808 976.04779 973.830777 943.235362 0.00102454
20.26688 975.70917 973.084173 943.176087 0.001024896
20.27568 975.44513 972.424251 943.117407 0.001025173
20.28449 976.34949 971.877142 943.059286 0.001024223
20.29329 977.42676 971.466562 943.001747 0.001023095
20.30209 978.23041 971.212299 942.944771 0.001022254
20.31089 977.97363 971.130885 942.888368 0.001022522
20.31969 978.13635 971.239284 942.832518 0.001022352
20.32850 978.54175 971.548875 942.777242 0.001021929
20.33730 978.60187 972.070096 942.722501 0.001021866
20.34610 978.20215 972.811265 942.668296 0.001022284
20.35490 977.86304 973.778639 942.614631 0.001022638
20.36370 978.12213 974.977262 942.561487 0.001022367
20.37251 978.88977 976.410261 942.508868 0.001021565
20.38131 980.03644 978.080648 942.456755 0.00102037
20.39011 980.75983 979.989443 942.40516 0.001019618
20.39891 980.79053 982.13927 942.354048 0.001019586
20.40771 982.82684 984.531104 942.303413 0.001017473
20.41652 984.52869 987.166465 942.253258 0.001015714
20.42532 985.83563 990.046653 942.203561 0.001014368
20.43412 987.71613 993.171338 942.154324 0.001012437
20.44292 990.02209 996.540759 942.105535 0.001010078
20.45172 992.14783 1000.156158 942.057173 0.001007914
20.46053 994.31244 1004.016889 942.009232 0.00100572
20.46933 996.14612 1008.12481 941.961696 0.001003869
20.47813 998.89209 1012.480742 941.914564 0.001001109
20.48693 1001.3372 1017.087241 941.867813 0.000998665
20.49574 1003.8278 1021.946777 941.821443 0.000996187
20.50454 1007.2147 1027.053201 941.775441 0.000992837
20.51334 1010.3418 1032.400282 941.729786 0.000989764
20.52214 1014.1539 1037.966148 941.68447 0.000986044
20.53094 1018.7883 1043.721143 941.639475 0.000981558
20.53975 1022.9102 1049.613044 941.594802 0.000977603
20.54855 1027.7002 1055.581861 941.550427 0.000973046
20.55735 1033.1777 1061.539802 941.506358 0.000967888
20.56615 1039.8989 1067.396561 941.462554 0.000961632
20.57495 1047.671 1073.034953 941.419023 0.000954498
20.58376 1056.6543 1078.335438 941.375749 0.000946383
20.59256 1065.6875 1083.167145 941.332716 0.000938361
20.60136 1075.3734 1087.409177 941.289922 0.00092991
20.61016 1085.6073 1090.946551 941.247347 0.000921143
20.61896 1094.438 1093.690498 941.205001 0.000913711
20.62777 1099.5199 1095.57938 941.162845 0.000909488
20.63657 1104.0278 1096.584521 941.120888 0.000905774
20.64537 1106.6364 1096.710943 941.079117 0.000903639
20.65417 1109.0894 1095.986413 941.03752 0.000901641
20.66298 1109.5861 1094.477991 940.996097 0.000901237
20.67178 1109.3248 1092.248292 940.954843 0.000901449
20.68058 1107.5468 1089.371102 940.913741 0.000902896
20.68938 1104.9082 1085.919183 940.872786 0.000905053
20.69818 1101.0908 1081.965262 940.831984 0.00090819
20.70699 1098.483 1077.574199 940.791325 0.000910346
20.71579 1093.4049 1072.814587 940.750803 0.000914574
20.72459 1086.318 1067.747746 940.710425 0.000920541
20.73339 1076.1522 1062.444403 940.670191 0.000929237
20.74219 1066.5183 1056.968375 940.630092 0.00093763
20.75100 1056.9689 1051.387335 940.590132 0.000946102
20.75980 1047.2965 1045.768998 940.550321 0.000954839
20.76860 1039.1812 1040.169992 940.510662 0.000962296
20.77741 1032.4292 1034.64058 940.471155 0.000968589
20.78620 1025.9016 1029.226132 940.431826 0.000974752
20.79501 1020.6768 1023.954115 940.39266 0.000979742
20.80381 1015.7672 1018.85164 940.353684 0.000984478
20.81261 1010.6323 1013.93157 940.314904 0.00098948
20.82141 1006.103 1009.205986 940.276344 0.000993934
20.83022 1003.6153 1004.677337 940.238017 0.000996398
20.83902 1000.7391 1000.349352 940.199938 0.000999261
20.84782 997.96466 996.221606 940.162147 0.001002039
20.85662 995.9151 992.292771 940.124641 0.001004102
20.86542 993.24414 988.564828 940.087465 0.001006802
20.87423 990.73187 985.038804 940.050641 0.001009355
20.88303 988.59155 981.718872 940.014208 0.00101154
20.89183 986.21661 978.608933 939.978197 0.001013976
20.90063 983.29938 975.713917 939.94265 0.001016984
20.90943 981.31464 973.038799 939.907601 0.001019041
20.91824 979.7171 970.588008 939.873093 0.001020703
20.92704 978.021 968.367583 939.839182 0.001022473
20.93584 976.23999 966.380844 939.805912 0.001024338
20.94465 974.59918 964.6332 939.773345 0.001026063
20.95345 973.82922 963.128387 939.741536 0.001026874
20.96225 973.54395 961.871322 939.710549 0.001027175
20.97105 972.76392 960.859917 939.680446 0.001027999
20.97985 971.54968 960.113608 939.651296 0.001029283
20.98866 971.14832 959.631418 939.623182 0.001029709
20.99746 971.21252 959.42043 939.596177 0.001029641
21.00626 971.51917 959.487437 939.570371 0.001029316
21.01506 972.19708 959.840199 939.545855 0.001028598
21.02386 972.38696 960.486514 939.52271 0.001028397
21.03267 973.01184 961.433528 939.501047 0.001027737
21.04147 973.77838 962.688619 939.480965 0.001026928
21.05027 974.38007 964.256801 939.462579 0.001026294
21.05907 975.19904 966.142563 939.446003 0.001025432
21.06788 977.62732 968.347362 939.431358 0.001022885
21.07668 979.59784 970.868984 939.418777 0.001020827
21.08548 981.25427 973.703186 939.408388 0.001019104
21.09428 983.28076 976.839349 939.400335 0.001017004
21.10308 985.63879 980.262938 939.394766 0.00101457
21.11189 987.53882 983.953168 939.391837 0.001012618
21.12069 990.52777 987.882164 939.391709 0.001009563
21.12949 993.43939 992.020132 939.394552 0.001006604
21.13829 995.97858 996.326788 939.400543 0.001004038
21.14709 997.87421 1000.757547 939.409868 0.00100213
21.15590 1000.4634 1005.257483 939.42272 0.000999537
21.16470 1003.5904 1009.769956 939.439302 0.000996422
21.17350 1007.2306 1014.227492 939.459822 0.000992821
21.18230 1010.5134 1018.561969 939.484501 0.000989596
21.19110 1014.6638 1022.698687 939.513563 0.000985548
21.19991 1018.7677 1026.564487 939.547254 0.000981578
21.20871 1022.5832 1030.085941 939.585822 0.000977916
21.21751 1025.843 1033.194979 939.629517 0.000974808
21.22631 1028.4611 1035.832172 939.678617 0.000972327
21.23512 1030.9735 1037.949686 939.733389 0.000969957
21.24392 1033.4545 1039.514402 939.794121 0.000967628
21.25272 1034.1284 1040.510053 939.861128 0.000966998
21.26152 1034.1931 1040.937785 939.934715 0.000966937
21.27032 1033.2314 1040.814329 940.015217 0.000967837
21.27913 1031.4518 1040.171676 940.10295 0.000969507
21.28793 1028.9612 1039.052833 940.198284 0.000971854
21.29673 1026.4371 1037.511552 940.301559 0.000974244
21.30553 1023.4846 1035.606632 940.413147 0.000977054
21.31433 1020.3309 1033.400992 940.533462 0.000980074
21.32314 1016.7528 1030.95917 940.662893 0.000983523
21.33194 1013.4198 1028.343768 940.801874 0.000986758
21.34074 1010.9736 1025.613977 940.950803 0.000989146
21.34954 1009.4193 1022.821928 941.110162 0.000990669
21.35834 1008.119 1020.013706 941.280335 0.000991946
21.36715 1006.0269 1017.223456 941.461915 0.000994009
21.37595 1004.2597 1014.480448 941.655319 0.000995758
21.38475 1003.4952 1011.803465 941.861075 0.000996517
21.39355 1003.0801 1009.203494 942.079737 0.000996929
21.40236 1002.6559 1006.687915 942.311799 0.000997351
21.41116 1001.3694 1004.256155 942.557876 0.000998632
21.41996 999.91412 1001.906998 942.818434 0.001000086
21.42876 998.97461 999.63404 943.094249 0.001001026
21.43756 997.91541 997.430589 943.38582 0.001002089
21.44637 997.12158 995.290134 943.693817 0.001002887
21.45517 996.50604 993.205121 944.018935 0.001003506
21.46397 995.40961 991.170601 944.361781 0.001004612
21.47277 994.22919 989.181907 944.723049 0.001005804
21.48157 993.09894 987.236492 945.103544 0.001006949
21.49038 992.01123 985.333315 945.504017 0.001008053
21.49918 991.54425 983.47518 945.925144 0.001008528
21.50798 991.47974 981.665456 946.367761 0.001008593
21.51678 992.30383 979.909988 946.832737 0.001007756
21.52558 992.30969 978.218031 947.32069 0.00100775
21.53439 990.8855 976.597945 947.832818 0
21.54319 989.92108 0 0 0
21.55199 989.42322 0 0 0
21.56079 988.58258 0 0 0
21.56959 987.56024 0 0 0
21.57840 986.94293 0 0 0
21.58720 986.89111 0 0 0
21.59600 986.49823 0 0 0
21.60480 986.84729 0 0 0
21.61360 986.77997 0 0 0
21.62241 986.28784 0 0 0
21.63121 986.27069 0 0 0
21.64001 986.27313 0 0 0
21.64881 986.0589 0 0 0
21.65762 986.47797 0 0 0
21.66642 986.66797 0 0 0
21.67522 985.6825 0 0 0
21.68402 984.55927 0 0 0
21.69282 983.87402 0 0 0
21.70163 983.26819 0 0 0
21.71043 983.00214 0 0 0
21.71923 981.32239 0 0 0
21.72803 978.66907 0 0 0
21.73683 976.62518 0 0 0
21.74564 975.50073 0 0 0
21.75444 975.10529 0 0 0
21.76324 974.83075 0 0 0
21.77204 973.89954 0 0 0
21.78085 972.56116 0 0 0
21.78965 971.87561 0 0 0
21.79845 971.94464 0 0 0
21.80725 971.45667 0 0 0
21.81605 971.45233 0 0 0
21.82486 972.21075 0 0 0
21.83366 972.43677 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_012rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031873'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T11:41|clau1_012rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T11:41
_pd_proc_info_datetime           2020-10-21T11:41
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     57
_refine_ls_goodness_of_fit_all   0.811
_refine_ls_shift/su_max          0.0003

# OVERALL WEIGHTED R-FACTOR
_refine_ls_wR_factor_obs         0.02792
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   4.8892(5)
_cell_length_b                   12.10248(20)
_cell_length_c                   4.2841(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.569(4)
_cell_angle_gamma                90
_cell_volume                     252.692(13)
_exptl_crystal_density_diffrn    5.2004
_cell_measurement_temperature    293
_cell_measurement_pressure       8.73e6(5)
_diffrn_ambient_pressure         8.73e6(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2651(10) 0.09020(23) 0.0625(8) 1.000 Uiso 0.0017(13) 4
As2 As 0.3327(7) 0.35734(26) 0.0240(8) 1.000 Uiso 0.0017 4
O3 O 0.4371(31) 0.2194(5) 0.114(5) 1.000 Uiso 0.0017 4
O4 O 0.6604(22) 0.4026(13) 0.1660(21) 1.000 Uiso 0.0017 4
O5 O -0.0506(26) 0.1482(17) 0.1474(26) 1.000 Uiso 0.0017 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.781(7) 1_555 1_555 yes
As1 O4 1.737(7) 1_555 4_454 yes
As1 O5 1.760(7) 1_555 1_555 yes
As2 O3 1.779(7) 1_555 1_555 yes
As2 O4 1.756(7) 1_555 1_555 yes
As2 O5 1.755(7) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 100.2(9) 1_555 1_555 4_454 yes
O3 As1 O5 92.2(9) 1_555 1_555 1_555 yes
O4 As1 O5 89.3(6) 4_454 1_555 1_555 yes
O3 As2 O4 88.8(6) 1_555 1_555 1_555 yes
O3 As2 O5 93.1(11) 1_555 1_555 4_554 yes
O4 As2 O5 88.6(6) 1_555 1_555 4_554 yes
As1 O3 As2 132.2(7) 1_555 1_555 1_555 yes
As1 O4 As2 123.0(7) 4_555 1_555 1_555 yes
As1 O5 As2 122.0(7) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.130(21); 0:0:C(4,4) = 0.700(23); 
    0:0:C(6,-2) = -0.057(29); 0:0:C(2,-2) = 0.179(13); 0:0:C(4,-4) = 0.055(20); 
    0:0:C(2,2) = 0.534(17); 0:0:C(4,0) = -0.000(19); 0:0:C(6,-6) = -0.470(30); 
    0:0:C(6,4) = 0.113(25); 0:0:C(4,2) = -0.070(19); 0:0:C(6,2) = 0.297(27); 
    0:0:C(6,-4) = -0.091(22); 0:0:C(6,0) = 0.161(31); 0:0:C(2,0) = 0.815(16); 
    0:0:C(4,-2) = -0.296(19); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    5.7(7)e2, -82(13), 4.5(6), 5.63(15), 15(4), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.06110
_refine_ls_R_Fsqd_factor         0.18398
_pd_proc_ls_prof_R_factor        0.01752
_pd_proc_ls_prof_wR_factor       0.02773
_gsas_proc_ls_prof_R_B_factor    0.03225
_gsas_proc_ls_prof_wR_B_factor   0.05268
_pd_proc_ls_prof_wR_expected     0.03493
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 15 terms:
    733.6(16), 423(7), 2.7(3)e2, -2.65(6)e3, 2.71(16)e3, 1.712(12)e4, 
    -3.246(21)e4, -45592(27), 1.0801(10)e5, 5.812(10)e4, -1.6580(18)e5, 
    -3.544(8)e4, 1.2220(22)e5, 8.28(11)e3, -3.500(22)e4, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             180
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              -3
_reflns_limit_l_max              3
_reflns_d_resolution_low         6.051
_reflns_d_resolution_high        1.138

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 105.28541 0 0 0
0.01320 105.99973 0 0 0
0.02201 104.7246 0 0 0
0.03081 106.49332 0 0 0
0.03961 110.68564 0 0 0
0.04841 109.33684 0 0 0
0.05721 107.5942 0 0 0
0.06602 107.34148 0 0 0
0.07482 109.89842 0 0 0
0.08362 109.57164 0 0 0
0.09242 108.23521 0 0 0
0.10122 107.00256 0 0 0
0.11003 107.8729 0 0 0
0.11883 107.74401 0 0 0
0.12763 105.76357 0 0 0
0.13643 103.8648 0 0 0
0.14523 102.65057 0 0 0
0.15404 101.72054 0 0 0
0.16284 102.21438 0 0 0
0.17164 102.60788 0 0 0
0.18044 102.60666 0 0 0
0.18925 101.99015 0 0 0
0.19805 102.70938 0 0 0
0.20685 103.82135 0 0 0
0.21565 105.93761 0 0 0
0.22445 107.45695 0 0 0
0.23326 107.16641 0 0 0
0.24206 105.71277 0 0 0
0.25086 106.44608 0 0 0
0.25966 107.24075 0 0 0
0.26846 107.0117 0 0 0
0.27727 107.40265 0 0 0
0.28607 109.03117 0 0 0
0.29487 108.951 0 0 0
0.30367 109.63934 0 0 0
0.31248 110.05944 0 0 0
0.32128 111.78313 0 0 0
0.33008 111.63513 0 0 0
0.33888 110.93357 0 0 0
0.34768 110.06979 0 0 0
0.35649 110.00047 0 0 0
0.36529 110.63921 0 0 0
0.37409 109.50564 0 0 0
0.38289 108.17583 0 0 0
0.39169 109.09412 0 0 0
0.40050 110.64358 0 0 0
0.40930 110.827 0 0 0
0.41810 109.80094 0 0 0
0.42690 109.91776 0 0 0
0.43570 109.4595 0 0 0
0.44451 109.73767 0 0 0
0.45331 109.16378 0 0 0
0.46211 108.61047 0 0 0
0.47091 107.33556 0 0 0
0.47972 107.25993 0 0 0
0.48852 106.47939 0 0 0
0.49732 106.42934 0 0 0
0.50612 106.70479 0 0 0
0.51492 107.96744 0 0 0
0.52373 108.18933 0 0 0
0.53253 108.14769 0 0 0
0.54133 108.37029 0 0 0
0.55013 108.31692 0 0 0
0.55893 108.68736 0 0 0
0.56774 109.18172 0 0 0
0.57654 109.79251 0 0 0
0.58534 109.20967 0 0 0
0.59414 109.41292 0 0 0
0.60295 109.94828 0 0 0
0.61175 110.34483 0 0 0
0.62055 110.68255 0 0 0
0.62935 110.30354 0 0 0
0.63815 109.51029 0 0 0
0.64696 109.52142 0 0 0
0.65576 109.54585 0 0 0
0.66456 109.38045 0 0 0
0.67336 110.21313 0 0 0
0.68216 111.09435 0 0 0
0.69097 111.09484 0 0 0
0.69977 110.99118 0 0 0
0.70857 111.44693 0 0 0
0.71737 112.74427 0 0 0
0.72617 113.38658 0 0 0
0.73498 112.68673 0 0 0
0.74378 110.91502 0 0 0
0.75258 110.96095 0 0 0
0.76138 111.17266 0 0 0
0.77019 110.4118 0 0 0
0.77899 109.78028 0 0 0
0.78779 109.9012 0 0 0
0.79659 110.01041 0 0 0
0.80539 111.30991 0 0 0
0.81420 113.4439 0 0 0
0.82300 113.79029 0 0 0
0.83180 112.90231 0 0 0
0.84060 112.03966 0 0 0
0.84940 112.97081 0 0 0
0.85821 112.97474 0 0 0
0.86701 112.86664 0 0 0
0.87581 113.6816 0 0 0
0.88461 115.20577 0 0 0
0.89342 116.0791 0 0 0
0.90222 115.65468 0 0 0
0.91102 117.71896 0 0 0
0.91982 120.17104 0 0 0
0.92862 121.6321 0 0 0
0.93743 121.73759 0 0 0
0.94623 125.72335 0 0 0
0.95503 129.28656 0 0 0
0.96383 130.24976 0 0 0
0.97263 130.28691 0 0 0
0.98144 131.82567 0 0 0
0.99024 130.59134 0 0 0
0.99904 131.65927 0 0 0
1.00784 136.25058 0 0 0
1.01664 142.41209 0 0 0
1.02545 148.99457 0 0 0
1.03425 159.6772 0 0 0
1.04305 167.93684 0 0 0
1.05185 175.97687 0 0 0
1.06066 178.87305 0 0 0
1.06946 186.92749 0 0 0
1.07826 191.33086 0 0 0
1.08706 199.1279 0 0 0
1.09586 204.73415 0 0 0
1.10467 208.77502 0 0 0
1.11347 214.01822 0 0 0
1.12227 220.42516 0 0 0
1.13107 227.38448 0 0 0
1.13987 230.75948 0 0 0
1.14868 233.28206 0 0 0
1.15748 235.63173 0 0 0
1.16628 238.12808 0 0 0
1.17508 240.90128 0 0 0
1.18389 243.72073 0 0 0
1.19269 246.58044 0 0 0
1.20149 248.8033 0 0 0
1.21029 250.2415 0 0 0
1.21909 251.15652 0 0 0
1.22790 252.97414 0 0 0
1.23670 255.95268 0 0 0
1.24550 258.99344 0 0 0
1.25430 261.2092 0 0 0
1.26310 262.59634 0 0 0
1.27191 262.88004 0 0 0
1.28071 264.09064 0 0 0
1.28951 265.9057 0 0 0
1.29831 268.02499 0 0 0
1.30711 268.88657 0 0 0
1.31592 270.74884 0 0 0
1.32472 271.71393 0 0 0
1.33352 273.38895 0 0 0
1.34232 275.13382 0 0 0
1.35113 278.14273 0 0 0
1.35993 279.3064 0 0 0
1.36873 279.99704 0 0 0
1.37753 281.03836 0 0 0
1.38633 281.77167 0 0 0
1.39514 283.08966 0 0 0
1.40394 284.92123 0 0 0
1.41274 286.49286 0 0 0
1.42154 287.34607 0 0 0
1.43034 288.63742 0 0 0
1.43915 290.13956 0 0 0
1.44795 291.22366 0 0 0
1.45675 291.40323 0 0 0
1.46555 291.7012 0 0 0
1.47436 292.27719 0 0 0
1.48316 293.27689 0 0 0
1.49196 294.88419 0 0 0
1.50076 295.43683 0 0 0
1.50956 295.89099 0 0 0
1.51837 296.81873 0 0 0
1.52717 299.00238 0 0 0
1.53597 300.68002 0 0 0
1.54477 301.60516 0 0 0
1.55357 302.39502 0 0 0
1.56238 303.29791 0 0 0
1.57118 304.55505 0 0 0
1.57998 305.43756 0 0 0
1.58878 306.19019 0 0 0
1.59758 307.10645 0 0 0
1.60639 307.50467 0 0 0
1.61519 307.90051 0 0 0
1.62399 308.71417 0 0 0
1.63279 309.17111 0 0 0
1.64160 310.51132 0 0 0
1.65040 311.75961 0 0 0
1.65920 312.13342 0 0 0
1.66800 312.08078 0 0 0
1.67680 312.81168 0 0 0
1.68561 314.54916 0 0 0
1.69441 316.04736 0 0 0
1.70321 315.82156 0 0 0
1.71201 315.91861 0 0 0
1.72081 317.18018 0 0 0
1.72962 318.88574 0 0 0
1.73842 320.25012 0 0 0
1.74722 320.47705 0 0 0
1.75602 321.45032 0 0 0
1.76483 322.3147 0 0 0
1.77363 323.03769 0 0 0
1.78243 324.21567 0 0 0
1.79123 325.68719 0 0 0
1.80003 325.19754 0 0 0
1.80884 323.92432 0 0 0
1.81764 324.47433 0 0 0
1.82644 324.93991 0 0 0
1.83524 325.64975 0 0 0
1.84404 325.79352 0 0 0
1.85285 327.09201 0 0 0
1.86165 328.09393 0 0 0
1.87045 329.10379 0 0 0
1.87925 329.92578 0 0 0
1.88805 330.43701 0 0 0
1.89686 331.5249 0 0 0
1.90566 332.95944 0 0 0
1.91446 333.60443 0 0 0
1.92326 332.79178 0 0 0
1.93207 332.83359 0 0 0
1.94087 334.10278 0 0 0
1.94967 335.28903 0 0 0
1.95847 336.11154 0 0 0
1.96727 336.0542 0 0 0
1.97608 336.41647 0 0 0
1.98488 336.5195 0 0 0
1.99368 337.96805 0 0 0
2.00248 337.60474 0 0 0
2.01128 338.3739 0 0 0
2.02009 338.7789 0 0 0
2.02889 341.2728 0 0 0
2.03769 342.53122 0 0 0
2.04649 343.55817 0 0 0
2.05530 342.88327 0 0 0
2.06410 342.96533 0 0 0
2.07290 343.24658 0 0 0
2.08170 344.12073 0 0 0
2.09050 344.86151 0 0 0
2.09931 346.45728 0 0 0
2.10811 346.38342 0 0 0
2.11691 346.54868 0 0 0
2.12571 345.36328 0 0 0
2.13451 345.22629 0 0 0
2.14332 346.26971 0 0 0
2.15212 348.87161 0 0 0
2.16092 349.94022 0 0 0
2.16972 349.34286 0 0 0
2.17852 348.98004 0 0 0
2.18733 349.99335 0 0 0
2.19613 350.8262 0 0 0
2.20493 351.39554 0 0 0
2.21373 351.69879 0 0 0
2.22254 352.20261 0 0 0
2.23134 352.81146 0 0 0
2.24014 353.55142 0 0 0
2.24894 353.68689 0 0 0
2.25774 354.35046 0 0 0
2.26655 355.02164 0 0 0
2.27535 355.92825 0 0 0
2.28415 356.39789 0 0 0
2.29295 356.96585 0 0 0
2.30175 356.74902 0 0 0
2.31056 356.42297 0 0 0
2.31936 357.28427 0 0 0
2.32816 357.5939 0 0 0
2.33696 357.4173 0 0 0
2.34576 357.76309 0 0 0
2.35457 357.90289 0 0 0
2.36337 358.16409 0 0 0
2.37217 359.58536 0 0 0
2.38097 361.25375 0 0 0
2.38978 361.49951 0 0 0
2.39858 361.68283 0 0 0
2.40738 362.44376 0 0 0
2.41618 362.74509 0 0 0
2.42498 363.03351 0 0 0
2.43379 363.03665 0 0 0
2.44259 362.76791 0 0 0
2.45139 362.78543 0 0 0
2.46019 363.18518 0 0 0
2.46899 364.0065 0 0 0
2.47780 365.25888 0 0 0
2.48660 365.56039 0 0 0
2.49540 365.96844 0 0 0
2.50420 366.94336 0 0 0
2.51301 367.35684 0 0 0
2.52181 367.46851 0 0 0
2.53061 368.16992 0 0 0
2.53941 368.11179 0 0 0
2.54821 367.9902 0 0 0
2.55702 367.73688 0 0 0
2.56582 367.90988 0 0 0
2.57462 368.28986 0 0 0
2.58342 369.815 0 0 0
2.59222 370.40695 0 0 0
2.60103 370.08286 0 0 0
2.60983 370.64215 0 0 0
2.61863 371.24637 0 0 0
2.62743 372.04153 0 0 0
2.63624 372.65988 0 0 0
2.64504 373.16583 0 0 0
2.65384 373.25095 0 0 0
2.66264 373.82272 0 0 0
2.67144 374.57202 0 0 0
2.68025 374.5199 0 0 0
2.68905 374.15103 0 0 0
2.69785 375.33969 0 0 0
2.70665 376.24933 0 0 0
2.71545 377.38098 0 0 0
2.72426 376.61218 372.563143 372.540505 0.002655251
2.73306 375.60574 373.459955 373.437158 0.002662366
2.74186 374.96323 374.316676 374.293719 0.002666928
2.75066 375.48288 375.134931 375.111812 0.002663237
2.75946 376.83798 375.916272 375.892989 0.00265366
2.76827 378.43637 376.662285 376.638836 0.002642452
2.77707 379.04379 377.374433 377.350816 0.002638218
2.78587 379.06921 378.054157 378.030371 0.002638041
2.79467 378.48941 378.702862 378.678905 0.002642082
2.80348 378.80081 379.321929 379.297799 0.00263991
2.81228 379.21289 379.912681 379.888376 0.002637041
2.82108 379.42578 380.476396 380.451914 0.002635562
2.82988 379.49155 381.014304 380.989643 0.002635105
2.83868 379.98074 381.52765 381.502809 0.002631712
2.84749 380.34219 382.017589 381.992565 0.002629211
2.85629 380.8833 382.485258 382.460048 0.002625476
2.86509 382.18146 382.931752 382.906356 0.002616558
2.87389 382.46439 383.35814 383.332555 0.002614623
2.88269 382.45914 383.765466 383.739689 0.002614658
2.89150 382.811 384.154727 384.128758 0.002612255
2.90030 383.71469 384.52689 384.500725 0.002606103
2.90910 383.392 384.882877 384.856515 0.002608296
2.91790 383.47202 385.22362 385.197058 0.002607752
2.92670 384.3963 385.549982 385.523217 0.002601482
2.93551 384.86072 385.862809 385.83584 0.002598343
2.94431 385.01093 386.16291 386.135734 0.002597329
2.95311 384.5863 386.451094 386.423708 0.002600197
2.96191 385.60538 386.728109 386.700512 0.002593325
2.97072 386.134 386.994698 386.966887 0.002589775
2.97952 385.89966 387.251567 387.223539 0.002591347
2.98832 385.66464 387.499391 387.471144 0.002592926
2.99712 386.0509 387.738845 387.710376 0.002590332
3.00592 385.74969 387.970556 387.941862 0.002592355
3.01473 386.54388 388.195134 388.166213 0.002587028
3.02353 387.48752 388.413159 388.384008 0.002580728
3.03233 388.42963 388.62521 388.595827 0.002574469
3.04113 388.18481 388.831824 388.802205 0.002576093
3.04993 387.39832 389.033518 389.00366 0.002581323
3.05874 387.49146 389.230793 389.200694 0.002580702
3.06754 387.65091 389.424134 389.39379 0.002579641
3.07634 387.56079 389.613999 389.583408 0.00258024
3.08514 388.91257 389.800827 389.769986 0.002571272
3.09395 389.32813 389.985034 389.95394 0.002568527
3.10275 390.3049 390.167034 390.135683 0.0025621
3.11155 390.27789 390.352018 390.315596 0.002562277
3.12035 390.01733 390.530761 390.494045 0.002563989
3.12915 389.27008 390.708392 390.67138 0.002568911
3.13796 390.25702 390.885247 390.847933 0.002562414
3.14676 391.80072 391.061645 391.024027 0.002552318
3.15556 392.53671 391.23789 391.199963 0.002547532
3.16436 392.86978 391.414266 391.376027 0.002545373
3.17316 392.26917 391.59104 391.552484 0.00254927
3.18197 391.03482 391.76848 391.729604 0.002557317
3.19077 390.79361 391.946824 391.907624 0.002558895
3.19957 391.13019 392.126303 392.086775 0.002556693
3.20837 392.97852 392.307128 392.267266 0.002544668
3.21717 393.22003 392.489513 392.449314 0.002543105
3.22598 394.0535 392.673643 392.633103 0.002537726
3.23478 393.4837 392.859701 392.818815 0.002541401
3.24358 393.40704 393.047853 393.006616 0.002541897
3.25238 393.08313 393.238248 393.196657 0.002543991
3.26119 393.33093 393.431046 393.389094 0.002542388
3.26999 394.04333 393.626373 393.584057 0.002537792
3.27879 395.09976 393.824355 393.781669 0.002531006
3.28759 395.78406 394.025098 393.982039 0.00252663
3.29639 396.07803 394.228722 394.185283 0.002524755
3.30520 396.30127 394.435312 394.391488 0.002523333
3.31400 396.68933 394.644959 394.600745 0.002520864
3.32280 396.22086 394.857734 394.813124 0.002523845
3.33160 396.30829 395.073712 395.028702 0.002523288
3.34040 396.40466 395.292954 395.247538 0.002522675
3.34921 397.30188 395.515512 395.469683 0.002516978
3.35801 397.47394 395.74143 395.695183 0.002515888
3.36681 397.41238 395.970738 395.924068 0.002516278
3.37561 397.97525 396.203483 396.156383 0.002512719
3.38442 398.63766 396.43968 396.392143 0.002508544
3.39322 398.80139 396.679349 396.63137 0.002507514
3.40202 399.39413 396.922496 396.874068 0.002503792
3.41082 400.23657 397.169132 397.120249 0.002498522
3.41962 400.83011 397.419258 397.369913 0.002494823
3.42843 400.67352 397.672865 397.623051 0.002495798
3.43723 399.94162 397.929933 397.879642 0.002500365
3.44603 399.69379 398.190462 398.139687 0.002501915
3.45483 399.58215 398.454421 398.403156 0.002502614
3.46363 400.20016 398.72594 398.670023 0.00249875
3.47244 400.69186 398.996696 398.940246 0.002495683
3.48124 401.54172 399.270801 399.21381 0.002490401
3.49004 401.32178 399.548202 399.490662 0.002491766
3.49884 401.33792 399.828864 399.770766 0.002491666
3.50764 400.84528 400.112737 400.054073 0.002494728
3.51645 401.30341 400.39976 400.340521 0.00249188
3.52525 402.21878 400.689901 400.630076 0.002486209
3.53405 402.94687 400.983091 400.922672 0.002481717
3.54285 403.43372 401.279273 401.21825 0.002478722
3.55166 403.47208 401.578373 401.516735 0.002478486
3.56046 403.81015 401.880347 401.818084 0.002476411
3.56926 404.42618 402.185113 402.122214 0.002472639
3.57806 405.21341 402.492609 402.429062 0.002467835
3.58686 405.50565 402.802752 402.738547 0.002466057
3.59567 405.46924 403.115478 403.050603 0.002466278
3.60447 405.41388 403.430713 403.365154 0.002466615
3.61327 405.12912 403.748374 403.682119 0.002468349
3.62207 404.45267 404.068384 404.001419 0.002472477
3.63087 404.75543 404.390649 404.32296 0.002470628
3.63968 405.45807 404.715111 404.646683 0.002466346
3.64848 405.99762 405.041671 404.972489 0.002463069
3.65728 406.33765 405.370254 405.300301 0.002461007
3.66608 406.66617 405.700763 405.630021 0.002459019
3.67489 406.54523 406.033123 405.961574 0.002459751
3.68369 406.8204 406.367249 406.294873 0.002458087
3.69249 406.18695 406.70305 406.629826 0.002461921
3.70129 406.49084 407.040428 406.966333 0.00246008
3.71009 407.23447 407.379319 407.304326 0.002455588
3.71890 408.09766 407.719623 407.643707 0.002450394
3.72770 408.93369 408.061251 407.98438 0.002445384
3.73650 409.67453 408.404117 408.326257 0.002440962
3.74530 409.5567 408.748145 408.669258 0.002441664
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33.98939 190.3102 0 0 0
33.99819 182.48071 0 0 0
34.00699 177.96605 0 0 0
34.01579 188.74168 0 0 0
34.02459 200.86108 0 0 0
34.03340 204.26515 0 0 0
34.04220 206.44989 0 0 0
34.05100 203.5183 0 0 0
34.05980 201.8223 0 0 0
34.06860 195.20741 0 0 0
34.07741 191.21857 0 0 0
34.08621 201.58588 0 0 0
34.09501 216.50185 0 0 0
34.10381 214.32927 0 0 0
34.11262 203.1114 0 0 0
34.12142 191.59108 0 0 0
34.13022 187.8033 0 0 0
34.13902 195.39806 0 0 0
34.14782 200.38635 0 0 0
34.15663 210.13269 0 0 0
34.16543 202.68283 0 0 0
34.17423 184.33072 0 0 0
34.18303 173.61069 0 0 0
34.19183 179.58276 0 0 0
34.20064 194.702 0 0 0
34.20944 210.2644 0 0 0
34.21824 216.82869 0 0 0
34.22704 218.05664 0 0 0
34.23584 214.24875 0 0 0
34.24465 204.7084 0 0 0
34.25345 201.27606 0 0 0
34.26225 202.34444 0 0 0
34.27105 207.7459 0 0 0
34.27986 222.80069 0 0 0
34.28866 220.00902 0 0 0
34.29746 212.44771 0 0 0
34.30626 199.22018 0 0 0
34.31506 200.93204 0 0 0
34.32387 196.17513 0 0 0
34.33267 196.19838 0 0 0
34.34147 200.67346 0 0 0
34.35027 197.30956 0 0 0
34.35907 197.39047 0 0 0
34.36788 199.53447 0 0 0
34.37668 202.87277 0 0 0
34.38548 204.38753 0 0 0
34.39428 208.0701 0 0 0
34.40308 207.38182 0 0 0
34.41189 197.99818 0 0 0
34.42069 196.96953 0 0 0
34.42949 199.56352 0 0 0
34.43829 200.86472 0 0 0
34.44710 199.0542 0 0 0
34.45590 195.78218 0 0 0
34.46470 193.07057 0 0 0
34.47350 202.52081 0 0 0
34.48230 208.21864 0 0 0
34.49111 202.99408 0 0 0
34.49991 194.87979 0 0 0
34.50871 197.55672 0 0 0
34.51751 205.69954 0 0 0
34.52631 217.56339 0 0 0
34.53512 210.55836 0 0 0
34.54392 208.43753 0 0 0
34.55272 213.44342 0 0 0
34.56152 211.2491 0 0 0
34.57033 204.34776 0 0 0
34.57913 194.26949 0 0 0
34.58793 195.81752 0 0 0
34.59673 202.66954 0 0 0
34.60553 201.78107 0 0 0
34.61434 210.495 0 0 0
34.62314 223.38179 0 0 0
34.63194 214.39584 0 0 0
34.64074 209.16225 0 0 0
34.64954 205.57599 0 0 0
34.65835 196.34332 0 0 0
34.66715 198.00534 0 0 0
34.67595 214.20528 0 0 0
34.68475 213.07156 0 0 0
34.69355 223.83778 0 0 0
34.70236 221.06387 0 0 0
34.71116 215.91441 0 0 0
34.71996 196.36421 0 0 0
34.72876 183.91321 0 0 0
34.73757 187.85652 0 0 0
34.74637 187.82973 0 0 0
34.75517 176.75305 0 0 0
34.76397 179.52229 0 0 0
34.77277 195.32257 0 0 0
34.78158 205.84746 0 0 0
34.79038 207.61612 0 0 0
34.79918 214.75896 0 0 0
34.80798 214.34279 0 0 0
34.81678 218.11559 0 0 0
34.82559 221.04146 0 0 0
34.83439 201.75223 0 0 0
34.84319 193.12396 0 0 0
34.85199 203.34906 0 0 0
34.86079 207.71075 0 0 0
34.86960 211.67375 0 0 0
34.87840 220.29225 0 0 0
34.88720 224.08931 0 0 0
34.89600 222.34268 0 0 0
34.90481 206.71771 0 0 0
34.91361 203.70839 0 0 0
34.92241 203.90041 0 0 0
34.93121 213.74179 0 0 0
34.94001 211.64076 0 0 0
34.94882 204.05257 0 0 0
34.95762 207.0386 0 0 0
34.96642 212.23958 0 0 0
34.97522 214.81494 0 0 0
34.98402 213.04991 0 0 0
34.99283 216.8389 0 0 0
35.00163 213.16429 0 0 0
35.01043 209.62216 0 0 0
35.01923 206.11951 0 0 0
35.02804 208.72757 0 0 0
35.03684 216.5452 0 0 0
35.04564 225.15636 0 0 0
35.05444 219.42906 0 0 0
35.06324 212.55841 0 0 0
35.07205 220.07468 0 0 0
35.08085 226.26128 0 0 0
35.08965 224.05855 0 0 0
35.09845 218.31082 0 0 0
35.10725 215.29036 0 0 0
35.11606 211.91817 0 0 0
35.12486 204.64207 0 0 0
35.13366 199.33104 0 0 0
35.14246 206.90924 0 0 0
35.15126 214.13686 0 0 0
35.16007 214.41988 0 0 0
35.16887 218.6355 0 0 0
35.17767 218.38396 0 0 0
35.18647 224.4969 0 0 0
35.19528 223.9196 0 0 0
35.20408 216.88933 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_013rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031874'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T11:47|clau1_013rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T11:47
_pd_proc_info_datetime           2020-10-21T11:47
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     57
_refine_ls_goodness_of_fit_all   0.742
_refine_ls_shift/su_max          0.0002
_refine_ls_wR_factor_obs         0.02560
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   4.8627(5)
_cell_length_b                   12.05705(19)
_cell_length_c                   4.2663(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.603(4)
_cell_angle_gamma                90
_cell_volume                     249.329(13)
_exptl_crystal_density_diffrn    5.2705
_cell_measurement_temperature    293
_cell_measurement_pressure       9.81e6(5)
_diffrn_ambient_pressure         9.81e6(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2670(9) 0.08990(21) 0.0591(7) 1.000 Uiso 0.0034(10) 4
As2 As 0.3311(7) 0.35729(23) 0.0271(7) 1.000 Uiso 0.0034 4
O3 O 0.4326(31) 0.2194(5) 0.130(4) 1.000 Uiso 0.0034 4
O4 O 0.6611(21) 0.4075(12) 0.1562(19) 1.000 Uiso 0.0034 4
O5 O -0.0532(26) 0.1473(16) 0.1455(24) 1.000 Uiso 0.0034 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.772(7) 1_555 1_555 yes
As1 O4 1.754(7) 1_555 4_454 yes
As1 O5 1.769(7) 1_555 1_555 yes
As2 O3 1.779(7) 1_555 1_555 yes
As2 O4 1.762(7) 1_555 1_555 yes
As2 O5 1.766(7) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 104.2(8) 1_555 1_555 4_454 yes
O3 As1 O5 90.8(9) 1_555 1_555 1_555 yes
O4 As1 O5 90.2(6) 4_454 1_555 1_555 yes
O3 As2 O4 90.9(6) 1_555 1_555 1_555 yes
O3 As2 O5 95.5(11) 1_555 1_555 4_554 yes
O4 As2 O5 87.1(5) 1_555 1_555 4_554 yes
As1 O3 As2 131.9(7) 1_555 1_555 1_555 yes
As1 O4 As2 120.1(6) 4_555 1_555 1_555 yes
As1 O5 As2 122.1(7) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.008(22); 0:0:C(4,4) = 0.632(24); 
    0:0:C(6,-2) = -0.124(27); 0:0:C(2,-2) = 0.284(14); 0:0:C(4,-4) = 0.137(19); 
    0:0:C(2,2) = 0.569(17); 0:0:C(4,0) = -0.011(17); 0:0:C(6,-6) = -0.303(30); 
    0:0:C(6,4) = 0.233(26); 0:0:C(4,2) = 0.060(17); 0:0:C(6,2) = 0.328(24); 
    0:0:C(6,-4) = -0.188(23); 0:0:C(6,0) = 0.138(28); 0:0:C(2,0) = 0.869(15); 
    0:0:C(4,-2) = -0.138(18); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    8.7(9)e2, -136(15), 7.0(7), 65.20(16), 9(4), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.08611
_refine_ls_R_Fsqd_factor         0.27269
_pd_proc_ls_prof_R_factor        0.01582
_pd_proc_ls_prof_wR_factor       0.02555
_gsas_proc_ls_prof_R_B_factor    0.02995
_gsas_proc_ls_prof_wR_B_factor   0.04749
_pd_proc_ls_prof_wR_expected     0.03498
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 15 terms:
    714.5(14), 386(9), 690(31), -1.92(12)e3, -3.79(17)e3, 1.80(5)e4, 
    -6.4(26)e2, -6.40(8)e4, 3.402(12)e4, 1.0640(10)e5, -7.480(19)e4, 
    -8.41(9)e4, 6.475(21)e4, 2.56(5)e4, -2.032(20)e4, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             185
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              -3
_reflns_limit_l_max              3
_reflns_d_resolution_low         6.029
_reflns_d_resolution_high        1.119

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 105.05066 0 0 0
0.01320 105.51192 0 0 0
0.02201 103.83892 0 0 0
0.03081 105.03394 0 0 0
0.03961 106.70547 0 0 0
0.04841 107.86555 0 0 0
0.05721 107.32773 0 0 0
0.06602 108.14159 0 0 0
0.07482 104.11967 0 0 0
0.08362 102.27688 0 0 0
0.09242 101.51394 0 0 0
0.10122 102.20422 0 0 0
0.11003 101.7676 0 0 0
0.11883 102.14679 0 0 0
0.12763 102.17944 0 0 0
0.13643 102.19208 0 0 0
0.14523 102.22773 0 0 0
0.15404 103.11078 0 0 0
0.16284 105.50429 0 0 0
0.17164 105.45799 0 0 0
0.18044 105.68668 0 0 0
0.18925 104.31951 0 0 0
0.19805 103.60762 0 0 0
0.20685 103.62691 0 0 0
0.21565 104.88136 0 0 0
0.22445 106.07629 0 0 0
0.23326 107.01081 0 0 0
0.24206 107.09173 0 0 0
0.25086 107.53014 0 0 0
0.25966 108.84922 0 0 0
0.26846 109.96301 0 0 0
0.27727 108.69451 0 0 0
0.28607 106.58778 0 0 0
0.29487 106.6936 0 0 0
0.30367 108.03698 0 0 0
0.31248 107.84193 0 0 0
0.32128 107.41127 0 0 0
0.33008 106.24302 0 0 0
0.33888 106.20541 0 0 0
0.34768 106.29836 0 0 0
0.35649 106.94622 0 0 0
0.36529 107.00811 0 0 0
0.37409 108.27443 0 0 0
0.38289 108.47314 0 0 0
0.39169 108.52416 0 0 0
0.40050 107.80222 0 0 0
0.40930 108.8673 0 0 0
0.41810 109.17081 0 0 0
0.42690 108.97694 0 0 0
0.43570 108.69432 0 0 0
0.44451 107.92043 0 0 0
0.45331 106.52306 0 0 0
0.46211 105.99236 0 0 0
0.47091 106.88652 0 0 0
0.47972 108.21217 0 0 0
0.48852 108.74588 0 0 0
0.49732 108.64895 0 0 0
0.50612 107.98355 0 0 0
0.51492 106.64607 0 0 0
0.52373 106.76244 0 0 0
0.53253 106.74143 0 0 0
0.54133 105.65826 0 0 0
0.55013 105.64217 0 0 0
0.55893 107.00037 0 0 0
0.56774 107.64708 0 0 0
0.57654 107.15693 0 0 0
0.58534 106.57767 0 0 0
0.59414 106.11806 0 0 0
0.60295 106.54222 0 0 0
0.61175 106.93958 0 0 0
0.62055 107.23351 0 0 0
0.62935 107.8351 0 0 0
0.63815 108.54389 0 0 0
0.64696 108.05444 0 0 0
0.65576 107.46366 0 0 0
0.66456 106.66082 0 0 0
0.67336 106.66917 0 0 0
0.68216 107.0541 0 0 0
0.69097 108.00668 0 0 0
0.69977 109.05138 0 0 0
0.70857 109.16542 0 0 0
0.71737 109.17462 0 0 0
0.72617 108.27818 0 0 0
0.73498 108.04011 0 0 0
0.74378 108.64401 0 0 0
0.75258 109.14986 0 0 0
0.76138 109.6318 0 0 0
0.77019 109.82214 0 0 0
0.77899 110.78806 0 0 0
0.78779 110.45849 0 0 0
0.79659 111.10854 0 0 0
0.80539 111.42502 0 0 0
0.81420 111.37289 0 0 0
0.82300 111.31303 0 0 0
0.83180 110.94428 0 0 0
0.84060 111.33867 0 0 0
0.84940 112.20013 0 0 0
0.85821 113.19164 0 0 0
0.86701 114.38026 0 0 0
0.87581 114.51064 0 0 0
0.88461 115.61839 0 0 0
0.89342 117.1194 0 0 0
0.90222 119.01157 0 0 0
0.91102 119.95517 0 0 0
0.91982 122.04501 0 0 0
0.92862 122.18093 0 0 0
0.93743 123.38348 0 0 0
0.94623 122.11153 0 0 0
0.95503 120.06477 0 0 0
0.96383 121.40934 0 0 0
0.97263 125.23928 0 0 0
0.98144 126.84387 0 0 0
0.99024 128.5173 0 0 0
0.99904 129.7081 0 0 0
1.00784 131.91884 0 0 0
1.01664 137.85515 0 0 0
1.02545 141.4541 0 0 0
1.03425 152.32343 0 0 0
1.04305 159.74307 0 0 0
1.05185 168.2578 0 0 0
1.06066 171.49654 0 0 0
1.06946 181.86656 0 0 0
1.07826 187.71179 0 0 0
1.08706 193.83875 0 0 0
1.09586 199.95747 0 0 0
1.10467 208.09767 0 0 0
1.11347 216.1347 0 0 0
1.12227 221.22162 0 0 0
1.13107 226.25003 0 0 0
1.13987 229.42229 0 0 0
1.14868 233.88214 0 0 0
1.15748 235.89159 0 0 0
1.16628 237.95183 0 0 0
1.17508 241.30237 0 0 0
1.18389 242.78864 0 0 0
1.19269 245.41931 0 0 0
1.20149 247.20494 0 0 0
1.21029 250.19341 0 0 0
1.21909 251.94118 0 0 0
1.22790 254.52332 0 0 0
1.23670 257.35477 0 0 0
1.24550 259.46939 0 0 0
1.25430 261.19397 0 0 0
1.26310 261.76663 0 0 0
1.27191 262.98029 0 0 0
1.28071 264.61115 0 0 0
1.28951 266.93295 0 0 0
1.29831 268.78406 0 0 0
1.30711 270.39462 0 0 0
1.31592 271.26263 0 0 0
1.32472 272.20428 0 0 0
1.33352 274.1575 0 0 0
1.34232 275.59372 0 0 0
1.35113 277.13235 0 0 0
1.35993 277.17447 0 0 0
1.36873 278.28278 0 0 0
1.37753 279.96378 0 0 0
1.38633 281.9733 0 0 0
1.39514 283.18121 0 0 0
1.40394 284.16461 0 0 0
1.41274 284.78751 0 0 0
1.42154 286.10583 0 0 0
1.43034 289.04449 0 0 0
1.43915 289.50052 0 0 0
1.44795 288.98285 0 0 0
1.45675 290.97223 0 0 0
1.46555 293.46509 0 0 0
1.47436 293.7276 0 0 0
1.48316 293.45639 0 0 0
1.49196 294.80484 0 0 0
1.50076 297.49673 0 0 0
1.50956 298.92468 0 0 0
1.51837 299.12015 0 0 0
1.52717 299.38541 0 0 0
1.53597 300.14835 0 0 0
1.54477 301.17624 0 0 0
1.55357 301.83725 0 0 0
1.56238 302.23926 0 0 0
1.57118 302.84354 0 0 0
1.57998 304.1554 0 0 0
1.58878 305.96515 0 0 0
1.59758 307.20792 0 0 0
1.60639 306.70886 0 0 0
1.61519 306.99814 0 0 0
1.62399 307.33017 0 0 0
1.63279 307.56384 0 0 0
1.64160 309.04489 0 0 0
1.65040 310.25183 0 0 0
1.65920 312.01523 0 0 0
1.66800 312.74658 0 0 0
1.67680 313.69485 0 0 0
1.68561 314.75937 0 0 0
1.69441 315.18155 0 0 0
1.70321 314.70282 0 0 0
1.71201 315.06024 0 0 0
1.72081 316.54959 0 0 0
1.72962 318.26224 0 0 0
1.73842 319.39453 0 0 0
1.74722 320.73532 0 0 0
1.75602 320.72873 0 0 0
1.76483 319.65793 0 0 0
1.77363 319.43015 0 0 0
1.78243 320.33823 0 0 0
1.79123 321.97177 0 0 0
1.80003 322.58179 0 0 0
1.80884 322.76923 0 0 0
1.81764 323.51517 0 0 0
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30.99667 868.73621 0 0 0
31.00547 869.89355 0 0 0
31.01427 872.90759 0 0 0
31.02307 875.71912 0 0 0
31.03187 874.83691 0 0 0
31.04068 874.39246 0 0 0
31.04948 874.94519 0 0 0
31.05828 876.30646 0 0 0
31.06708 879.37543 0 0 0
31.07588 881.4624 0 0 0
31.08469 882.28473 0 0 0
31.09349 883.18542 0 0 0
31.10229 883.52997 0 0 0
31.11109 885.22852 0 0 0
31.11989 887.76019 0 0 0
31.12870 888.25372 0 0 0
31.13750 886.64764 0 0 0
31.14630 887.16467 0 0 0
31.15510 889.64844 0 0 0
31.16391 891.62787 0 0 0
31.17271 893.72223 0 0 0
31.18151 895.9267 0 0 0
31.19031 896.74518 0 0 0
31.19911 896.40076 0 0 0
31.20792 898.59619 0 0 0
31.21672 900.45941 0 0 0
31.22552 901.43018 0 0 0
31.23432 906.12207 0 0 0
31.24312 911.46179 0 0 0
31.25193 914.99567 0 0 0
31.26073 919.60297 0 0 0
31.26953 925.3017 0 0 0
31.27833 929.08533 0 0 0
31.28714 933.89056 0 0 0
31.29594 937.43231 0 0 0
31.30474 940.96954 0 0 0
31.31354 943.62909 0 0 0
31.32234 943.58502 0 0 0
31.33115 942.84052 0 0 0
31.33995 941.6911 0 0 0
31.34875 942.16321 0 0 0
31.35755 938.91486 0 0 0
31.36635 936.06042 0 0 0
31.37516 938.09076 0 0 0
31.38396 936.01849 0 0 0
31.39276 930.1413 0 0 0
31.40156 925.16791 0 0 0
31.41036 921.87103 0 0 0
31.41917 921.00842 0 0 0
31.42797 913.70715 0 0 0
31.43677 905.64325 0 0 0
31.44557 903.0849 0 0 0
31.45438 903.30304 0 0 0
31.46318 904.72168 0 0 0
31.47198 904.71021 0 0 0
31.48078 903.77228 0 0 0
31.48958 903.09796 0 0 0
31.49839 905.55524 0 0 0
31.50719 904.53174 0 0 0
31.51599 901.88043 0 0 0
31.52479 900.37598 0 0 0
31.53359 895.34412 0 0 0
31.54240 889.3938 0 0 0
31.55120 886.31921 0 0 0
31.56000 884.13599 0 0 0
31.56880 884.11871 0 0 0
31.57760 884.69818 0 0 0
31.58641 885.38153 0 0 0
31.59521 884.95752 0 0 0
31.60401 884.58527 0 0 0
31.61281 885.26617 0 0 0
31.62162 887.01709 0 0 0
31.63042 882.07745 0 0 0
31.63922 875.56842 0 0 0
31.64802 874.46466 0 0 0
31.65682 871.35596 0 0 0
31.66563 868.59863 0 0 0
31.67443 867.21191 0 0 0
31.68323 864.95178 0 0 0
31.69203 865.31067 0 0 0
31.70083 863.38184 0 0 0
31.70964 862.85956 0 0 0
31.71844 868.24487 0 0 0
31.72724 869.41779 0 0 0
31.73604 865.87872 0 0 0
31.74485 862.73114 0 0 0
31.75365 861.91589 0 0 0
31.76245 860.50336 0 0 0
31.77125 860.54932 0 0 0
31.78005 860.70276 0 0 0
31.78886 862.06158 0 0 0
31.79766 866.80359 0 0 0
31.80646 870.21942 0 0 0
31.81526 868.89752 0 0 0
31.82406 869.78778 0 0 0
31.83287 871.06458 0 0 0
31.84167 867.88141 0 0 0
31.85047 868.24115 0 0 0
31.85927 868.45416 0 0 0
31.86807 865.94678 0 0 0
31.87688 868.51477 0 0 0
31.88568 868.30634 0 0 0
31.89448 862.96533 0 0 0
31.90328 858.97449 0 0 0
31.91209 856.23407 0 0 0
31.92089 854.09064 0 0 0
31.92969 853.60858 0 0 0
31.93849 851.55664 0 0 0
31.94729 848.07098 0 0 0
31.95610 846.42224 0 0 0
31.96490 842.66418 0 0 0
31.97370 843.97168 0 0 0
31.98250 844.78052 0 0 0
31.99130 842.49707 0 0 0
32.00011 840.68665 0 0 0
32.00891 835.84821 0 0 0
32.01771 838.10168 0 0 0
32.02651 839.98572 0 0 0
32.03532 839.44781 0 0 0
32.04412 839.17865 0 0 0
32.05292 835.64935 0 0 0
32.06172 835.12018 0 0 0
32.07052 839.61853 0 0 0
32.07933 843.76282 0 0 0
32.08813 846.82697 0 0 0
32.09693 847.28442 0 0 0
32.10573 849.19604 0 0 0
32.11454 849.62189 0 0 0
32.12334 847.6875 0 0 0
32.13214 844.59637 0 0 0
32.14094 840.61584 0 0 0
32.14974 842.9762 0 0 0
32.15855 842.84033 0 0 0
32.16735 846.12439 0 0 0
32.17615 851.06006 0 0 0
32.18495 846.51538 0 0 0
32.19375 848.85516 0 0 0
32.20256 852.01929 0 0 0
32.21136 851.43182 0 0 0
32.22016 844.80695 0 0 0
32.22896 845.40509 0 0 0
32.23776 844.23663 0 0 0
32.24657 841.02881 0 0 0
32.25537 844.38525 0 0 0
32.26417 840.53131 0 0 0
32.27297 839.23547 0 0 0
32.28178 840.98059 0 0 0
32.29058 842.06226 0 0 0
32.29938 837.5614 0 0 0
32.30818 838.04755 0 0 0
32.31698 838.65326 0 0 0
32.32579 836.45245 0 0 0
32.33459 844.20166 0 0 0
32.34339 844.00415 0 0 0
32.35219 843.94397 0 0 0
32.36099 842.56879 0 0 0
32.36980 842.3363 0 0 0
32.37860 846.41193 0 0 0
32.38740 843.66199 0 0 0
32.39620 833.54114 0 0 0
32.40500 831.77911 0 0 0
32.41381 829.50208 0 0 0
32.42261 825.13446 0 0 0
32.43141 823.0802 0 0 0
32.44021 822.9696 0 0 0
32.44902 832.17865 0 0 0
32.45782 836.31006 0 0 0
32.46662 828.34821 0 0 0
32.47542 824.59064 0 0 0
32.48422 827.17444 0 0 0
32.49303 823.10089 0 0 0
32.50183 816.2995 0 0 0
32.51063 812.31427 0 0 0
32.51943 814.56793 0 0 0
32.52823 817.68799 0 0 0
32.53704 814.42944 0 0 0
32.54584 808.44513 0 0 0
32.55464 801.66479 0 0 0
32.56344 795.4516 0 0 0
32.57225 794.66937 0 0 0
32.58105 792.91748 0 0 0
32.58985 789.63574 0 0 0
32.59865 784.70111 0 0 0
32.60745 781.04059 0 0 0
32.61626 782.13623 0 0 0
32.62506 767.17999 0 0 0
32.63386 757.80835 0 0 0
32.64266 768.61017 0 0 0
32.65146 776.01874 0 0 0
32.66027 777.86316 0 0 0
32.66907 777.01776 0 0 0
32.67787 773.6626 0 0 0
32.68667 761.83319 0 0 0
32.69547 744.83948 0 0 0
32.70428 741.89917 0 0 0
32.71308 747.28564 0 0 0
32.72188 744.31897 0 0 0
32.73068 718.14197 0 0 0
32.73949 705.98987 0 0 0
32.74829 709.76837 0 0 0
32.75709 700.50049 0 0 0
32.76589 687.68005 0 0 0
32.77469 671.56805 0 0 0
32.78350 646.95306 0 0 0
32.79230 620.71564 0 0 0
32.80110 591.34094 0 0 0
32.80990 547.41571 0 0 0
32.81870 464.54343 0 0 0
32.82751 381.51694 0 0 0
32.83631 251.11554 0 0 0
32.84511 172.6792 0 0 0
32.85391 189.09024 0 0 0
32.86271 191.01572 0 0 0
32.87152 195.48296 0 0 0
32.88032 199.75371 0 0 0
32.88912 194.04602 0 0 0
32.89792 183.58258 0 0 0
32.90673 178.13652 0 0 0
32.91553 170.75481 0 0 0
32.92433 170.64398 0 0 0
32.93313 182.10747 0 0 0
32.94193 197.98035 0 0 0
32.95074 201.5905 0 0 0
32.95954 196.12645 0 0 0
32.96834 198.34291 0 0 0
32.97714 200.28244 0 0 0
32.98594 195.36198 0 0 0
32.99475 186.18346 0 0 0
33.00355 186.83105 0 0 0
33.01235 182.98415 0 0 0
33.02115 183.30426 0 0 0
33.02996 186.12582 0 0 0
33.03876 192.51698 0 0 0
33.04756 198.03661 0 0 0
33.05636 195.76645 0 0 0
33.06516 197.01376 0 0 0
33.07397 196.14563 0 0 0
33.08277 198.15819 0 0 0
33.09157 194.43013 0 0 0
33.10037 180.29793 0 0 0
33.10917 171.68985 0 0 0
33.11798 177.7039 0 0 0
33.12678 180.51855 0 0 0
33.13558 183.34676 0 0 0
33.14438 184.02473 0 0 0
33.15318 185.40768 0 0 0
33.16199 195.39902 0 0 0
33.17079 201.37312 0 0 0
33.17959 195.1722 0 0 0
33.18839 190.2088 0 0 0
33.19720 194.85486 0 0 0
33.20600 193.22981 0 0 0
33.21480 191.46788 0 0 0
33.22360 190.04623 0 0 0
33.23240 189.03889 0 0 0
33.24121 193.37538 0 0 0
33.25001 196.56084 0 0 0
33.25881 195.118 0 0 0
33.26761 194.7421 0 0 0
33.27641 202.58592 0 0 0
33.28522 215.30531 0 0 0
33.29402 222.95341 0 0 0
33.30282 208.69893 0 0 0
33.31162 194.59938 0 0 0
33.32042 187.12445 0 0 0
33.32923 183.994 0 0 0
33.33803 188.18192 0 0 0
33.34683 197.26796 0 0 0
33.35563 206.3718 0 0 0
33.36444 198.29448 0 0 0
33.37324 186.58693 0 0 0
33.38204 184.40132 0 0 0
33.39084 199.72569 0 0 0
33.39964 209.19148 0 0 0
33.40845 209.70157 0 0 0
33.41725 206.16508 0 0 0
33.42605 198.23203 0 0 0
33.43485 189.27422 0 0 0
33.44365 185.43132 0 0 0
33.45246 190.59006 0 0 0
33.46126 190.81274 0 0 0
33.47006 191.95094 0 0 0
33.47886 191.51111 0 0 0
33.48766 188.39665 0 0 0
33.49647 191.29477 0 0 0
33.50527 194.70802 0 0 0
33.51407 196.89819 0 0 0
33.52287 192.77292 0 0 0
33.53168 187.93959 0 0 0
33.54048 192.00464 0 0 0
33.54928 193.08951 0 0 0
33.55808 198.9081 0 0 0
33.56688 206.98546 0 0 0
33.57569 201.53624 0 0 0
33.58449 199.90923 0 0 0
33.59329 204.49162 0 0 0
33.60209 207.54929 0 0 0
33.61089 211.50423 0 0 0
33.61970 215.4817 0 0 0
33.62850 216.72084 0 0 0
33.63730 213.7834 0 0 0
33.64610 212.96558 0 0 0
33.65491 205.53189 0 0 0
33.66371 190.21147 0 0 0
33.67251 179.27762 0 0 0
33.68131 184.64951 0 0 0
33.69011 190.61658 0 0 0
33.69892 198.77077 0 0 0
33.70772 198.81731 0 0 0
33.71652 202.15344 0 0 0
33.72532 206.79834 0 0 0
33.73412 203.61197 0 0 0
33.74293 193.32484 0 0 0
33.75173 192.99992 0 0 0
33.76053 198.00763 0 0 0
33.76933 200.86777 0 0 0
33.77813 187.47009 0 0 0
33.78694 177.04428 0 0 0
33.79574 179.92157 0 0 0
33.80454 192.77145 0 0 0
33.81334 207.01634 0 0 0
33.82215 206.74828 0 0 0
33.83095 203.47636 0 0 0
33.83975 205.10387 0 0 0
33.84855 202.5334 0 0 0
33.85735 187.77446 0 0 0
33.86616 179.09525 0 0 0
33.87496 183.33893 0 0 0
33.88376 187.58997 0 0 0
33.89256 199.35947 0 0 0
33.90136 202.90393 0 0 0
33.91017 196.15436 0 0 0
33.91897 192.45538 0 0 0
33.92777 192.77214 0 0 0
33.93657 194.25281 0 0 0
33.94537 201.90993 0 0 0
33.95418 202.08507 0 0 0
33.96298 193.65909 0 0 0
33.97178 189.35081 0 0 0
33.98058 196.24222 0 0 0
33.98939 205.89085 0 0 0
33.99819 214.39238 0 0 0
34.00699 218.33 0 0 0
34.01579 223.53917 0 0 0
34.02459 224.5529 0 0 0
34.03340 207.94312 0 0 0
34.04220 196.76382 0 0 0
34.05100 183.57532 0 0 0
34.05980 179.13211 0 0 0
34.06860 179.61617 0 0 0
34.07741 188.63086 0 0 0
34.08621 189.89299 0 0 0
34.09501 193.72621 0 0 0
34.10381 201.86086 0 0 0
34.11262 203.19325 0 0 0
34.12142 204.5887 0 0 0
34.13022 200.68764 0 0 0
34.13902 202.59656 0 0 0
34.14782 215.08075 0 0 0
34.15663 205.17528 0 0 0
34.16543 192.82802 0 0 0
34.17423 187.62738 0 0 0
34.18303 194.40356 0 0 0
34.19183 196.08969 0 0 0
34.20064 198.45441 0 0 0
34.20944 202.05353 0 0 0
34.21824 205.47076 0 0 0
34.22704 201.26819 0 0 0
34.23584 199.13208 0 0 0
34.24465 194.12558 0 0 0
34.25345 188.15451 0 0 0
34.26225 192.39322 0 0 0
34.27105 201.49156 0 0 0
34.27986 200.51373 0 0 0
34.28866 195.80397 0 0 0
34.29746 202.68645 0 0 0
34.30626 201.88036 0 0 0
34.31506 199.76091 0 0 0
34.32387 192.35641 0 0 0
34.33267 194.9184 0 0 0
34.34147 207.2928 0 0 0
34.35027 207.78871 0 0 0
34.35907 205.06641 0 0 0
34.36788 199.79921 0 0 0
34.37668 199.86888 0 0 0
34.38548 203.44804 0 0 0
34.39428 209.97334 0 0 0
34.40308 213.71307 0 0 0
34.41189 212.88052 0 0 0
34.42069 206.61537 0 0 0
34.42949 198.9624 0 0 0
34.43829 194.12094 0 0 0
34.44710 194.64026 0 0 0
34.45590 199.4761 0 0 0
34.46470 208.61577 0 0 0
34.47350 219.24661 0 0 0
34.48230 212.28757 0 0 0
34.49111 205.93213 0 0 0
34.49991 201.88849 0 0 0
34.50871 205.79779 0 0 0
34.51751 212.91911 0 0 0
34.52631 212.3326 0 0 0
34.53512 208.41704 0 0 0
34.54392 207.31119 0 0 0
34.55272 213.02954 0 0 0
34.56152 216.09053 0 0 0
34.57033 218.14252 0 0 0
34.57913 207.53056 0 0 0
34.58793 200.22643 0 0 0
34.59673 195.39128 0 0 0
34.60553 201.89906 0 0 0
34.61434 208.98242 0 0 0
34.62314 208.94676 0 0 0
34.63194 210.79144 0 0 0
34.64074 211.75853 0 0 0
34.64954 212.0472 0 0 0
34.65835 217.21323 0 0 0
34.66715 219.63989 0 0 0
34.67595 223.42401 0 0 0
34.68475 208.33737 0 0 0
34.69355 206.05324 0 0 0
34.70236 207.42024 0 0 0
34.71116 204.53842 0 0 0
34.71996 204.32631 0 0 0
34.72876 204.07671 0 0 0
34.73757 194.26649 0 0 0
34.74637 203.80617 0 0 0
34.75517 216.36015 0 0 0
34.76397 217.83638 0 0 0
34.77277 213.75752 0 0 0
34.78158 203.94534 0 0 0
34.79038 195.10561 0 0 0
34.79918 202.15044 0 0 0
34.80798 201.64436 0 0 0
34.81678 199.95277 0 0 0
34.82559 194.80626 0 0 0
34.83439 191.02982 0 0 0
34.84319 202.5849 0 0 0
34.85199 223.52319 0 0 0
34.86079 222.03523 0 0 0
34.86960 214.85147 0 0 0
34.87840 225.791 0 0 0
34.88720 213.30907 0 0 0
34.89600 208.69485 0 0 0
34.90481 199.79233 0 0 0
34.91361 200.51158 0 0 0
34.92241 225.13066 0 0 0
34.93121 248.4597 0 0 0
34.94001 265.45013 0 0 0
34.94882 251.45114 0 0 0
34.95762 223.29044 0 0 0
34.96642 218.60289 0 0 0
34.97522 217.81639 0 0 0
34.98402 210.04562 0 0 0
34.99283 202.68413 0 0 0
35.00163 203.77817 0 0 0
35.01043 213.11273 0 0 0
35.01923 219.25029 0 0 0
35.02804 218.36829 0 0 0
35.03684 216.06883 0 0 0
35.04564 216.27066 0 0 0
35.05444 209.79478 0 0 0
35.06324 214.0992 0 0 0
35.07205 212.32155 0 0 0
35.08085 210.81187 0 0 0
35.08965 205.75653 0 0 0
35.09845 205.81645 0 0 0
35.10725 213.84587 0 0 0
35.11606 209.37273 0 0 0
35.12486 202.98552 0 0 0
35.13366 203.43594 0 0 0
35.14246 211.90268 0 0 0
35.15126 212.10417 0 0 0
35.16007 203.20149 0 0 0
35.16887 193.86971 0 0 0
35.17767 199.34509 0 0 0
35.18647 205.09016 0 0 0
35.19528 214.41795 0 0 0
35.20408 216.88933 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_017rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031878'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T13:18|clau1_017rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T13:18
_pd_proc_info_datetime           2020-10-21T13:18
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     72
_refine_ls_goodness_of_fit_all   0.243
_refine_ls_shift/su_max          0.0005
_refine_ls_wR_factor_obs         0.00826
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   4.7015(4)
_cell_length_b                   11.7503(4)
_cell_length_c                   4.13870(30)
_cell_angle_alpha                90
_cell_angle_beta                 94.764(4)
_cell_angle_gamma                90
_cell_volume                     227.850(13)
_exptl_crystal_density_diffrn    5.7673
_cell_measurement_temperature    293
_cell_measurement_pressure       1.857e7(5)
_diffrn_ambient_pressure         1.857e7(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2891(5) 0.08666(20) 0.0697(8) 1.000 Uiso 0.0030(11) 4
As2 As 0.3219(5) 0.35896(23) 0.0328(8) 1.000 Uiso 0.0030 4
O3 O 0.4645(12) 0.21983(26) 0.076(4) 1.000 Uiso 0.0030 4
O4 O 0.6659(13) 0.4134(10) 0.1523(11) 1.000 Uiso 0.0030 4
O5 O -0.0512(17) 0.1404(13) 0.1418(15) 1.000 Uiso 0.0030 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.7679(24) 1_555 1_555 yes
As1 O4 1.7755(24) 1_555 4_454 yes
As1 O5 1.7685(24) 1_555 1_555 yes
As2 O3 1.7703(24) 1_555 1_555 yes
As2 O4 1.7708(24) 1_555 1_555 yes
As2 O5 1.7707(24) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 97.4(7) 1_555 1_555 4_454 yes
O3 As1 O5 96.2(7) 1_555 1_555 1_555 yes
O4 As1 O5 86.4(3) 4_454 1_555 1_555 yes
O3 As2 O4 88.6(4) 1_555 1_555 1_555 yes
O3 As2 O5 86.7(7) 1_555 1_555 4_554 yes
O4 As2 O5 83.4(3) 1_555 1_555 4_554 yes
As1 O3 As2 130.1(3) 1_555 1_555 1_555 yes
As1 O4 As2 119.2(3) 4_555 1_555 1_555 yes
As1 O5 As2 122.3(4) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(4,4) = 0.373(18); 0:0:C(6,6) = -0.168(19); 
    0:0:C(6,-2) = 0.012(22); 0:0:C(2,-2) = -0.159(11); 0:0:C(4,-4) = -0.177(17); 
    0:0:C(2,2) = 0.210(12); 0:0:C(4,0) = -0.131(14); 0:0:C(6,-6) = -0.079(22); 
    0:0:C(6,4) = -0.026(19); 0:0:C(4,2) = -0.224(14); 0:0:C(6,2) = 0.162(22); 
    0:0:C(6,-4) = -0.019(16); 0:0:C(6,0) = -0.220(21); 0:0:C(2,0) = 0.147(11); 
    0:0:C(4,-2) = 0.044(16); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    2.37(32)e3, -2.1(4)e2, 10.0(19), 8.7(3), 61(9), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.02723
_refine_ls_R_Fsqd_factor         0.05433
_pd_proc_ls_prof_R_factor        0.00562
_pd_proc_ls_prof_wR_factor       0.00825
_gsas_proc_ls_prof_R_B_factor    0.00887
_gsas_proc_ls_prof_wR_B_factor   0.01752
_pd_proc_ls_prof_wR_expected     0.03438
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 30 terms:
    906.7(9), 536.4(25), 243(5), -13020(13), -58961(12), 455429(18), 
    1.572431(3)e6, -8.836992(13)e6, -2.1397274(8)e7, 1.01372557(7)e8, 
    1.70895428(10)e8, -7.35360270(18)e8, -8.60498868(7)e8, 3.531847748(18)e9, 
    2.8696572353(30)e9, -1.1610050460(10)e10, -6.541869680(6)e9, 
    2.6688714604(5)e10, 1.0353872798(10)e10, -4.3306634631(15)e10, 
    -1.1372307564(11)e10, 4.9401439842(22)e10, 8.503308030(9)e9, 
    -3.8779304530(22)e10, -4.127560327(4)e9, 1.9952442679(13)e10, 
    1.171988033(6)e9, -6.059851363(7)e9, -1.47601791(17)e8, 8.2377813(4)e8, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             379
_reflns_limit_h_min              0
_reflns_limit_h_max              5
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              -4
_reflns_limit_l_max              4
_reflns_d_resolution_low         5.875
_reflns_d_resolution_high        0.859

# POWDER DATA TABLE
_pd_meas_number_of_points        2921

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
2.75946 374.64957 0 0 0
2.76827 375.97028 0 0 0
2.77707 376.18076 0 0 0
2.78587 376.11581 0 0 0
2.79467 376.49191 0 0 0
2.80348 377.7569 0 0 0
2.81228 377.60495 0 0 0
2.82108 377.35211 0 0 0
2.82988 377.39474 381.487485 381.390157 0.002649745
2.83868 378.36884 381.647931 381.550188 0.002642924
2.84749 378.32864 381.746564 381.648402 0.002643205
2.85629 379.28271 381.796181 381.697597 0.002636556
2.86509 379.8858 381.808152 381.709142 0.00263237
2.87389 379.57571 381.79252 381.69308 0.002634521
2.88269 378.53073 381.758174 381.658289 0.002641793
2.89150 378.4631 381.712818 381.612496 0.002642266
2.90030 380.4032 381.663256 381.562493 0.00262879
2.90910 381.55048 381.61529 381.514081 0.002620885
2.91790 381.68027 381.573885 381.472227 0.002619994
2.92670 382.21069 381.543246 381.441134 0.002616358
2.93551 382.04462 381.526889 381.424319 0.002617495
2.94431 381.87122 381.527669 381.424637 0.002618684
2.95311 381.82129 381.547907 381.444409 0.002619026
2.96191 382.12299 381.58936 381.485392 0.002616958
2.97072 382.22311 381.653351 381.548907 0.002616273
2.97952 382.9006 381.740766 381.635843 0.002611644
2.98832 383.91882 381.852146 381.746738 0.002604717
2.99712 385.14783 381.987705 381.881807 0.002596406
3.00592 385.45773 382.147349 382.040957 0.002594318
3.01473 385.56717 382.330752 382.22386 0.002593582
3.02353 385.58649 382.537329 382.429933 0.002593452
3.03233 385.54562 382.766393 382.658487 0.002593727
3.04113 385.91272 383.01701 382.908588 0.002591259
3.04993 386.26852 383.288164 383.179221 0.002588873
3.05874 385.82809 383.578703 383.469234 0.002591828
3.06754 385.00977 383.887402 383.7774 0.002597337
3.07634 385.81287 384.212989 384.102449 0.00259193
3.08514 386.79153 384.554095 384.443011 0.002585372
3.09395 387.81726 384.909343 384.797709 0.002578534
3.10275 388.24918 385.277369 385.165178 0.002575665
3.11155 388.75946 385.656733 385.543979 0.002572285
3.12035 388.68964 386.075168 385.932734 0.002572747
3.12915 388.12347 386.473153 386.330063 0.0025765
3.13796 388.0791 386.878349 386.734594 0.002576794
3.14676 387.9928 387.289466 387.14504 0.002577367
3.15556 388.22406 387.705184 387.560079 0.002575832
3.16436 389.05252 388.1243 387.978507 0.002570347
3.17316 389.86374 388.545603 388.399115 0.002564999
3.18197 390.96368 388.967989 388.820797 0.002557782
3.19077 391.53262 389.390384 389.242479 0.002554066
3.19957 390.96851 389.811788 389.663162 0.002557751
3.20837 390.43854 390.231236 390.081879 0.002561223
3.21717 390.40753 390.647873 390.497776 0.002561426
3.22598 391.10321 391.060895 390.910049 0.00255687
3.23478 392.13177 391.469544 391.317938 0.002550163
3.24358 393.35825 391.873148 391.720771 0.002542212
3.25238 393.97137 392.271097 392.11794 0.002538256
3.26119 393.41302 392.662861 392.508912 0.002541858
3.26999 392.7937 393.048187 392.893213 0.002545866
3.27879 392.04922 393.426202 393.270412 0.0025507
3.28759 393.05826 393.796782 393.640164 0.002544152
3.29639 394.76398 394.159656 394.002197 0.002533159
3.30520 394.63715 394.523001 394.356266 0.002533973
3.31400 394.06927 394.869824 394.7022 0.002537625
3.32280 394.08398 395.208395 395.039867 0.00253753
3.33160 395.20261 395.538662 395.369217 0.002530348
3.34040 395.64471 395.860593 395.690214 0.00252752
3.34921 395.1095 396.179848 396.002894 0.002530944
3.35801 394.31061 396.485266 396.307332 0.002536072
3.36681 394.46698 396.782543 396.603612 0.002535066
3.37561 394.8623 397.07186 396.891913 0.002532528
3.38442 395.77118 397.353385 397.172404 0.002526713
3.39322 396.66199 397.62735 397.445315 0.002521038
3.40202 397.22083 397.893989 397.71088 0.002517491
3.41082 396.98514 398.153584 397.969379 0.002518986
3.41962 397.22012 398.412543 398.221117 0.002517496
3.42843 398.27328 398.658992 398.466409 0.002510839
3.43723 398.47113 398.899361 398.705595 0.002509592
3.44603 398.7536 399.134008 398.939035 0.002507814
3.45483 397.56711 399.363318 399.16711 0.002515299
3.46363 396.47046 399.587664 399.390192 0.002522256
3.47244 396.65506 399.807435 399.60867 0.002521082
3.48124 398.14899 400.023047 399.822956 0.002511623
3.49004 399.05121 400.234907 400.033457 0.002505944
3.49884 398.87451 400.44342 400.240575 0.002507054
3.50764 399.28552 400.649 400.444724 0.002504473
3.51645 400.00412 400.85206 400.646312 0.002499974
3.52525 399.80615 401.053017 400.845755 0.002501212
3.53405 399.76837 401.252271 401.043451 0.002501449
3.54285 400.01587 401.450214 401.239788 0.002499901
3.55166 400.18365 401.647248 401.435165 0.002498853
3.56046 400.59033 401.843763 401.629969 0.002496316
3.56926 401.14319 402.040133 401.824571 0.002492875
3.57806 402.11041 402.236719 402.019327 0.002486879
3.58686 402.29129 402.433872 402.214583 0.002485761
3.59567 402.01038 402.631939 402.410684 0.002487498
3.60447 401.67212 402.831253 402.607954 0.002489593
3.61327 401.86166 403.033779 402.80669 0.002488419
3.62207 403.008 403.236513 403.007191 0.00248134
3.63087 403.94522 403.441352 403.209716 0.002475583
3.63968 404.42871 403.6486 403.414546 0.002472624
3.64848 404.16678 403.858493 403.621909 0.002474226
3.65728 403.7811 404.07127 403.832034 0.002476589
3.66608 403.9827 404.28714 404.045118 0.002475354
3.67489 404.78613 404.506305 404.261353 0.00247044
3.68369 405.03745 404.728956 404.480914 0.002468908
3.69249 405.14209 404.955247 404.70394 0.00246827
3.70129 405.38727 405.185324 404.93056 0.002466777
3.71009 405.96069 405.419337 405.160905 0.002463293
3.71890 406.84393 405.657392 405.395056 0.002457945
3.72770 406.50909 405.899584 405.633086 0.00245997
3.73650 406.69211 406.146007 405.875056 0.002458863
3.74530 406.56311 406.396948 406.121008 0.002459643
3.75410 406.89713 406.652042 406.370966 0.002457624
3.76291 407.57483 406.913282 406.624934 0.002453537
3.77171 407.93756 407.177251 406.882898 0.002451356
3.78051 407.62408 407.446167 407.14482 0.002453241
3.78931 407.57608 407.719133 407.410674 0.00245353
3.79811 407.84897 407.996638 407.680394 0.002451888
3.80692 407.46533 408.278703 407.953901 0.002454197
3.81572 408.24374 408.571484 408.2311 0.002449517
3.82452 409.82477 408.862784 408.511909 0.002440067
3.83332 410.05124 409.158758 408.796189 0.00243872
3.84213 409.32605 409.459497 409.083828 0.00244304
3.85093 408.94812 409.765696 409.374673 0.002445298
3.85973 409.1348 410.076343 409.668582 0.002444182
3.86853 409.81223 410.397701 409.965391 0.002440142
3.87733 409.65884 410.719202 410.264924 0.002441056
3.88614 410.39996 411.046728 410.567005 0.002436647
3.89494 411.19254 411.38089 410.87143 0.002431951
3.90374 411.86349 411.724588 411.17802 0.002427989
3.91254 412.10117 412.075346 411.486559 0.002426589
3.92134 412.62 412.437687 411.796847 0.002423537
3.93015 412.3418 412.81654 412.108653 0.002425173
3.93895 412.17297 413.221952 412.421764 0.002426166
3.94775 413.0484 413.674042 412.735961 0.002421024
3.95655 413.78381 414.209917 413.051005 0.002416721
3.96535 413.94937 414.892297 413.366658 0.002415754
3.97416 414.22705 415.812896 413.682706 0.002414135
3.98296 416.03784 417.083373 413.998902 0.002403628
3.99176 418.68286 418.80587 414.315009 0.002388443
4.00056 420.16257 421.023637 414.630797 0.002380031
4.00937 421.89133 423.658886 414.946021 0.002370279
4.01817 424.57263 426.463968 415.260469 0.00235531
4.02697 428.31152 428.983724 415.573873 0.002334749
4.03577 430.95648 430.60086 415.886028 0.00232042
4.04457 431.87576 430.819107 416.196717 0.002315481
4.05338 429.03552 429.677813 416.505683 0.002330809
4.06218 425.07309 427.713299 416.812727 0.002352537
4.07098 420.8811 425.531572 417.11765 0.002375968
4.07978 419.62192 423.559876 417.420211 0.002383098
4.08858 419.67987 422.022324 417.720234 0.002382769
4.09739 418.9859 420.977022 418.01749 0.002386715
4.10619 417.94019 420.370423 418.31181 0.002392687
4.11499 417.72406 420.095652 418.603015 0.002393925
4.12379 417.96481 420.042364 418.890898 0.002392546
4.13260 417.83572 420.121985 419.175317 0.002393285
4.14140 417.98935 420.275032 419.456108 0.002392405
4.15020 418.86081 420.466451 419.733096 0.002387428
4.15900 418.98828 420.677488 420.006165 0.002386702
4.16780 418.91162 420.898592 420.275151 0.002387138
4.17661 418.82614 421.124973 420.539935 0.002387626
4.18541 418.88553 421.355126 420.800421 0.002387287
4.19421 419.30768 421.584768 421.05647 0.002384884
4.20301 419.42331 421.814083 421.308007 0.002384226
4.21181 419.64224 422.042509 421.554922 0.002382982
4.22062 420.15704 422.270052 421.797146 0.002380062
4.22942 419.86002 422.493829 422.034627 0.002381746
4.23822 419.52957 422.714717 422.267275 0.002383622
4.24702 419.6004 422.936472 422.495059 0.00238322
4.25582 419.60092 423.150644 422.717952 0.002383217
4.26463 419.38773 423.363806 422.935904 0.002384428
4.27343 420.0347 423.570322 423.148918 0.002380756
4.28223 421.09991 423.772761 423.356966 0.002374733
4.29103 421.9165 423.972011 423.560065 0.002370137
4.29984 422.31345 424.167309 423.758236 0.002367909
4.30864 422.92151 424.356999 423.951482 0.002364505
4.31744 423.0011 424.542348 424.139859 0.00236406
4.32624 423.62564 424.723322 424.323392 0.002360575
4.33504 423.5249 424.899932 424.502141 0.002361136
4.34385 424.16284 425.07221 424.676183 0.002357585
4.35265 423.87921 425.240176 424.845573 0.002359163
4.36145 423.7518 425.403884 425.010397 0.002359872
4.37025 423.97101 425.563408 425.170758 0.002358652
4.37905 424.67422 425.718831 425.326741 0.002354746
4.38786 425.3912 425.870215 425.478473 0.002350777
4.39666 425.83725 426.018359 425.626052 0.002348315
4.40546 426.82974 426.16199 425.769615 0.002342855
4.41426 426.60138 426.301959 425.909304 0.002344109
4.42307 426.82031 426.438331 426.045248 0.002342906
4.43187 427.01498 426.571277 426.177607 0.002341838
4.44067 427.11011 426.700936 426.306526 0.002341317
4.44947 426.88257 426.82747 426.432178 0.002342565
4.45827 427.00293 426.951049 426.554738 0.002341904
4.46708 427.64841 427.071829 426.67437 0.00233837
4.47588 428.2868 427.189996 426.791265 0.002334884
4.48468 428.51227 427.305905 426.905618 0.002333655
4.49348 428.25143 427.4194 427.017607 0.002335077
4.50228 428.20663 427.530858 427.127448 0.002335321
4.51109 428.79584 427.640467 427.235334 0.002332112
4.51989 428.77579 427.748437 427.341476 0.002332221
4.52869 429.33499 427.854985 427.446092 0.002329184
4.53749 429.64365 427.960315 427.54939 0.00232751
4.54630 430.10971 428.066637 427.651599 0.002324988
4.55510 429.80807 428.1702 427.752929 0.00232662
4.56390 430.25281 428.273214 427.853613 0.002324215
4.57270 430.62442 428.375912 427.953885 0.002322209
4.58150 431.03839 428.478518 428.05396 0.002319979
4.59031 431.25491 428.581255 428.154077 0.002318814
4.59911 431.67343 428.684368 428.254474 0.002316566
4.60791 431.76492 428.788083 428.355374 0.002316075
4.61671 431.21729 428.894435 428.457019 0.002319016
4.62551 430.97516 429.000066 428.559633 0.002320319
4.63432 431.48944 429.107007 428.663457 0.002317554
4.64312 432.49423 429.2155 428.768729 0.00231217
4.65192 433.12143 429.325765 428.875669 0.002308821
4.66072 432.86319 429.438046 428.984518 0.002310199
4.66952 432.86963 429.554489 429.095508 0.002310164
4.67833 433.04636 429.671495 429.208856 0.002309222
4.68713 433.51321 429.791214 429.324803 0.002306735
4.69593 433.4585 429.91486 429.443558 0.002307026
4.70473 433.34595 430.040665 429.565348 0.002307625
4.71354 433.45499 430.170422 429.690399 0.002307045
4.72234 434.16675 430.303206 429.818911 0.002303263
4.73114 434.75119 430.439814 429.951112 0.002300166
4.73994 434.66949 430.580439 430.087191 0.002300599
4.74874 434.73965 430.725373 430.227359 0.002300227
4.75755 435.1731 430.874681 430.371826 0.002297936
4.76635 435.31 431.028623 430.520769 0.002297213
4.77515 435.53745 431.187398 430.674383 0.002296014
4.78395 436.14966 431.351209 430.832862 0.002292791
4.79275 436.26401 431.520227 430.99637 0.00229219
4.80156 436.46054 431.695842 431.165095 0.002291158
4.81036 436.99011 431.875826 431.339187 0.002288381
4.81916 437.21384 432.062833 431.518818 0.00228721
4.82796 437.70209 432.254479 431.704152 0.002284659
4.83676 437.67831 432.452182 431.895318 0.002284783
4.84557 437.65329 432.656118 432.092481 0.002284914
4.85437 437.96811 432.866432 432.295756 0.002283271
4.86317 437.55255 433.088197 432.505279 0.00228544
4.87197 437.72986 433.311717 432.721187 0.002284514
4.88078 438.48459 433.541964 432.943573 0.002280582
4.88958 438.78177 433.779113 433.172552 0.002279037
4.89838 438.39301 434.0233 433.408242 0.002281058
4.90718 438.39075 434.274609 433.650708 0.00228107
4.91598 438.63089 434.53318 433.900066 0.002279821
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26.10269 927.56543 923.241225 896.162046 0.001078091
26.11149 928.1803 923.067868 896.044202 0.001077377
26.12029 928.39362 922.921721 895.929334 0.001077129
26.12909 928.6944 922.801663 895.817472 0.00107678
26.13790 929.16614 922.705872 895.708592 0.001076234
26.14670 929.23987 922.632267 895.602714 0.001076148
26.15550 928.7785 922.578124 895.49983 0.001076683
26.16430 928.4173 922.540615 895.3999 0.001077102
26.17310 928.74182 922.516454 895.30292 0.001076725
26.18191 929.31842 922.502403 895.208855 0.001076057
26.19071 929.31396 922.495181 895.1177 0.001076063
26.19951 928.93573 922.491986 895.029399 0.001076501
26.20831 928.93225 922.490209 894.943953 0.001076505
26.21711 929.1557 922.488267 894.861271 0.001076246
26.22592 928.08063 922.484915 894.781317 0.001077493
26.23472 927.41602 922.480164 894.704052 0.001078265
26.24352 927.32617 922.474514 894.629403 0.001078369
26.25232 927.43188 922.469558 894.557321 0.001078246
26.26113 927.4256 922.467156 894.487723 0.001078254
26.26993 926.59863 922.469874 894.420564 0.001079216
26.27873 925.41846 922.479675 894.355728 0.001080592
26.28753 924.8125 922.500091 894.29314 0.0010813
26.29633 924.59467 922.532788 894.232722 0.001081555
26.30514 923.91522 922.5794 894.17437 0.00108235
26.31394 923.24371 922.640964 894.117998 0.001083138
26.32274 924.26477 922.717368 894.063498 0.001081941
26.33154 925.30939 922.807657 894.010756 0.00108072
26.34034 925.0166 922.911186 893.959659 0.001081062
26.34915 923.87848 923.025001 893.910087 0.001082393
26.35795 922.77643 923.146003 893.86193 0.001083686
26.36675 922.90045 923.270477 893.815049 0.00108354
26.37555 923.45386 923.39429 893.769327 0.001082891
26.38435 923.22241 923.513085 893.724627 0.001083163
26.39316 922.45966 923.62255 893.680802 0.001084058
26.40196 921.81793 923.718392 893.637716 0.001084813
26.41076 922.84033 923.796692 893.595219 0.001083611
26.41956 923.6814 923.854038 893.553172 0.001082624
26.42837 923.45203 923.886932 893.511413 0.001082893
26.43717 923.08417 923.893175 893.469808 0.001083325
26.44597 923.45923 923.870198 893.428172 0.001082885
26.45477 924.17987 923.816403 893.386365 0.00108204
26.46357 923.6217 923.730091 893.34422 0.001082694
26.47238 922.76282 923.610351 893.30157 0.001083702
26.48118 922.51642 923.456229 893.258259 0.001083992
26.48998 923.36646 923.267691 893.214114 0.001082994
26.49878 923.37585 923.044927 893.168985 0.001082983
26.50758 923.75641 922.789167 893.122678 0.001082536
26.51639 924.99182 922.502234 893.075043 0.001081091
26.52519 925.16022 922.187208 893.025906 0.001080894
26.53399 924.37384 921.847742 892.975097 0.001081813
26.54279 923.97974 921.488737 892.922459 0.001082275
26.55159 923.54492 921.115556 892.867829 0.001082784
26.56040 922.29639 920.733764 892.811027 0.00108425
26.56920 921.83203 920.349655 892.751892 0.001084796
26.57800 920.97247 919.968871 892.690276 0.001085809
26.58680 920.26251 919.597148 892.626021 0.001086646
26.59561 919.66071 919.239448 892.558955 0.001087358
26.60441 918.31305 918.900013 892.488948 0.001088953
26.61321 916.65179 918.58248 892.415852 0.001090927
26.62201 915.57745 918.289391 892.339509 0.001092207
26.63081 915.24493 918.022532 892.259775 0.001092604
26.63962 915.4483 917.7834 892.176542 0.001092361
26.64842 915.62164 917.572246 892.089668 0.001092154
26.65722 914.67444 917.38943 891.999017 0.001093285
26.66602 914.05652 917.234377 891.904524 0.001094024
26.67482 914.22021 917.106781 891.806008 0.001093828
26.68363 913.836 917.005488 891.703416 0.001094288
26.69243 914.02478 916.929966 891.59663 0.001094062
26.70123 914.21985 916.87869 891.485586 0.001093829
26.71003 913.33362 916.85064 891.370193 0.00109489
26.71884 913.10028 916.844237 891.250374 0.00109517
26.72764 913.30359 916.857655 891.126122 0.001094926
26.73644 913.9082 916.888342 890.997302 0.001094202
26.74524 914.02515 916.934077 890.863934 0.001094062
26.75404 914.23651 916.991264 890.725955 0.001093809
26.76285 914.41437 917.056741 890.583379 0.001093596
26.77165 914.38361 917.126073 890.436188 0.001093633
26.78045 914.18787 917.195197 890.284399 0.001093867
26.78925 913.54858 917.259284 890.127994 0.001094633
26.79805 914.27856 917.31391 889.967004 0.001093759
26.80686 914.71228 917.354381 889.801505 0.00109324
26.81566 914.25928 917.376767 889.63151 0.001093782
26.82446 914.55048 917.377465 889.457125 0.001093433
26.83326 915.11499 917.353969 889.278418 0.001092759
26.84206 914.89764 917.304767 889.095495 0.001093018
26.85087 915.28027 917.229481 888.908429 0.001092562
26.85967 915.33112 917.128896 888.717334 0.001092501
26.86847 913.86945 917.005107 888.522392 0.001094248
26.87727 913.21381 916.861061 888.323706 0.001095034
26.88608 912.98907 916.700564 888.121483 0.001095303
26.89488 913.75061 916.527959 887.915933 0.001094391
26.90368 914.07037 916.347542 887.707118 0.001094008
26.91248 912.55853 916.163814 887.495347 0.00109582
26.92128 911.63971 915.980771 887.280787 0.001096925
26.93009 912.0733 915.802032 887.063719 0.001096403
26.93889 911.79974 915.630476 886.844348 0.001096732
26.94769 911.31891 915.468407 886.622971 0.001097311
26.95649 912.10712 915.317451 886.399904 0.001096362
26.96529 912.10364 915.178647 886.175295 0.001096367
26.97410 911.36139 915.052653 885.949543 0.00109726
26.98290 911.203 914.939796 885.72292 0.00109745
26.99170 911.40381 914.840305 885.49579 0.001097208
27.00050 911.98859 914.754244 885.268444 0.001096505
27.00930 912.34656 914.681914 885.04132 0.001096075
27.01811 911.5777 914.623458 884.814653 0.001096999
27.02691 911.53906 914.579257 884.588825 0.001097046
27.03571 911.96063 914.549533 884.364265 0.001096539
27.04451 911.63586 914.534472 884.141298 0.001096929
27.05332 911.70032 914.533807 883.920368 0.001096852
27.06212 912.63818 914.546987 883.701812 0.001095724
27.07092 913.24805 914.572648 883.48613 0.001094993
27.07972 912.99817 914.609015 883.273601 0.001095292
27.08852 913.07739 914.652756 883.064654 0.001095197
27.09733 913.67828 914.701308 882.859742 0.001094477
27.10613 913.46637 914.749829 882.659228 0.001094731
27.11493 913.72333 914.793873 882.46356 0.001094423
27.12373 914.7865 914.828092 882.273148 0.001093151
27.13253 915.27802 914.847681 882.08834 0.001092564
27.14134 915.55969 914.847765 881.909559 0.001092228
27.15014 916.52441 914.824439 881.737171 0.001091078
27.15894 917.23505 914.774659 881.571593 0.001090233
27.16774 916.79962 914.696846 881.413168 0.001090751
27.17655 917.26642 914.590774 881.262284 0.001090196
27.18535 918.69025 914.457804 881.119288 0.001088506
27.19415 918.63696 914.300673 880.984473 0.001088569
27.20295 917.55298 914.123213 880.858179 0.001089855
27.21175 917.59222 913.930301 880.740677 0.001089809
27.22056 917.62244 913.72715 880.632287 0.001089773
27.22936 916.49597 913.519324 880.533215 0.001091112
27.23816 915.21771 913.311991 880.443747 0.001092636
27.24696 914.52246 913.110015 880.364026 0.001093467
27.25576 913.15381 912.917222 880.294249 0.001095106
27.26457 912.57074 912.7371 880.234567 0.001095805
27.27337 913.14581 912.57182 880.185084 0.001095115
27.28217 912.52222 912.42275 880.145891 0.001095864
27.29097 911.83948 912.290251 880.117013 0.001096684
27.29977 911.29303 912.173952 880.098471 0.001097342
27.30858 911.01257 912.07241 880.090219 0.00109768
27.31738 911.00134 911.983964 880.092189 0.001097693
27.32618 911.23938 911.905989 880.104262 0.001097406
27.33498 911.13879 911.836013 880.126276 0.001097528
27.34379 911.36786 911.770774 880.158013 0.001097252
27.35259 911.68042 911.707633 880.199227 0.001096876
27.36139 911.32587 911.643292 880.249607 0.001097302
27.37019 911.35315 911.575568 880.308821 0.001097269
27.37899 911.55823 911.501851 880.376451 0.001097023
27.38780 912.67053 911.420612 880.452036 0.001095686
27.39660 913.73322 911.33041 880.535098 0.001094411
27.40540 913.1427 911.230378 880.625049 0.001095119
27.41420 912.52216 911.119948 880.721282 0.001095864
27.42300 912.52917 910.998885 880.823174 0.001095855
27.43181 913.34674 910.866751 880.930004 0.001094874
27.44061 913.36835 910.723628 881.041011 0.001094849
27.44941 912.02136 910.568793 881.155375 0.001096466
27.45821 911.53448 910.401986 881.272282 0.001097051
27.46701 912.13531 910.222121 881.390788 0.001096329
27.47582 911.40369 910.028416 881.510019 0.001097209
27.48462 910.10986 909.819609 881.628983 0.001098768
27.49342 910.42505 909.594897 881.746683 0.001098388
27.50222 910.56805 909.353281 881.862077 0.001098216
27.51103 909.83832 909.094385 881.974129 0.001099096
27.51983 908.44952 908.817866 882.081767 0.001100777
27.52863 907.58917 908.524309 882.183879 0.00110182
27.53743 907.74506 908.213938 882.279459 0.001101631
27.54623 906.90662 907.888187 882.367381 0.001102649
27.55504 906.3183 907.548044 882.446619 0.001103365
27.56384 907.27747 907.195282 882.516113 0.001102199
27.57264 908.10406 906.831142 882.574899 0.001101195
27.58144 907.29663 906.457346 882.622025 0.001102175
27.59024 905.76764 906.074938 882.656637 0.001104036
27.59905 905.80554 905.68524 882.677927 0.00110399
27.60785 905.47375 905.289055 882.685216 0.001104394
27.61665 904.49182 904.887124 882.677912 0.001105593
27.62545 903.84882 904.479802 882.655598 0.00110638
27.63426 903.41302 904.06739 882.617983 0.001106913
27.64306 902.58929 903.649889 882.564976 0.001107924
27.65186 902.41809 903.227166 882.496663 0.001108134
27.66066 903.04626 902.799045 882.413391 0.001107363
27.66946 902.51917 902.365668 882.315791 0.00110801
27.67827 901.86823 901.926963 882.204722 0.001108809
27.68707 901.41351 901.483512 882.081455 0.001109369
27.69587 901.755 901.036103 881.947586 0.001108949
27.70467 901.63666 900.58591 881.805069 0.001109094
27.71347 900.91486 900.135027 881.656383 0.001109983
27.72228 901.25183 899.685986 881.504429 0.001109568
27.73108 900.90472 899.242326 881.352743 0.001109995
27.73988 900.69324 898.808032 881.205323 0.001110256
27.74868 900.6217 898.388239 881.066936 0.001110344
27.75748 900.39868 897.988659 880.942998 0.001110619
27.76629 899.50232 897.615633 880.839611 0.001111726
27.77509 898.68097 897.276559 880.763852 0.001112742
27.78389 898.99847 896.979471 880.723574 0.001112349
27.79269 899.07336 896.733149 880.727686 0.001112256
27.80150 899.29022 896.547181 880.786128 0.001111988
27.81030 898.77081 896.432019 880.909891 0.001112631
27.81910 898.78583 896.39899 881.111335 0.001112612
27.82790 899.51276 896.460259 881.404085 0.001111713
27.83670 900.24097 896.629321 881.803082 0.001110814
27.84551 899.71838 896.920745 882.325009 0.001111459
27.85431 897.94324 897.350652 882.987889 0.001113656
27.86311 898.15051 897.936674 883.811692 0.001113399
27.87191 898.62811 898.698375 884.818146 0.001112807
27.88071 898.43951 899.657602 886.031245 0.001113041
27.88952 898.24493 900.838675 887.477026 0.001113282
27.89832 898.26917 902.267967 889.183405 0.001113252
27.90712 898.57062 903.975661 891.18149 0.001112879
27.91592 899.18579 905.994005 893.504084 0.001112117
27.92472 900.3349 908.35916 896.187156 0
27.93353 900.92944 0 0 0
27.94233 901.02863 0 0 0
27.95113 900.98792 0 0 0
27.95993 901.22675 0 0 0
27.96874 902.41461 0 0 0
27.97754 903.14362 0 0 0
27.98634 903.69049 0 0 0
27.99514 903.32928 0 0 0
28.00394 902.72321 0 0 0
28.01275 902.86713 0 0 0
28.02155 902.47815 0 0 0
28.03035 903.0528 0 0 0
28.03915 902.6405 0 0 0
28.04796 901.90039 0 0 0
28.05676 902.3808 0 0 0
28.06556 902.79517 0 0 0
28.07436 903.7312 0 0 0
28.08316 905.20667 0 0 0
28.09196 905.56781 0 0 0
28.10077 905.56616 0 0 0
28.10957 906.56958 0 0 0
28.11837 906.73865 0 0 0
28.12717 906.28717 0 0 0
28.13598 906.53577 0 0 0
28.14478 906.12939 0 0 0
28.15358 904.63641 0 0 0
28.16238 904.25824 0 0 0
28.17119 905.52234 0 0 0
28.17999 905.41876 0 0 0
28.18879 904.54456 0 0 0
28.19759 904.15039 0 0 0
28.20639 903.5329 0 0 0
28.21520 903.66907 0 0 0
28.22400 903.21173 0 0 0
28.23280 902.95117 0 0 0
28.24160 902.95532 0 0 0
28.25040 903.36188 0 0 0
28.25921 903.36926 0 0 0
28.26801 902.88531 0 0 0
28.27681 902.39941 0 0 0
28.28561 901.3338 0 0 0
28.29442 901.79315 0 0 0
28.30322 902.73303 0 0 0
28.31202 902.67322 0 0 0
28.32082 901.49078 0 0 0
28.32962 896.1463 0 0 0
28.33843 879.84802 0 0 0
28.34723 875.17096 0 0 0
28.35603 883.15405 0 0 0
28.36483 887.20386 0 0 0
28.37363 890.35809 0 0 0
28.38244 891.15875 0 0 0
28.39124 892.70026 0 0 0
28.40004 894.10852 0 0 0
28.40884 893.72241 0 0 0
28.41765 893.57495 0 0 0
28.42645 895.2959 0 0 0
28.43525 896.70502 0 0 0
28.44405 896.54047 0 0 0
28.45285 896.12653 0 0 0
28.46166 896.18817 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_028rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031888'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T15:11|clau1_028rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T15:11
_pd_proc_info_datetime           2020-10-21T15:11
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     67
_refine_ls_goodness_of_fit_all   0.325
_refine_ls_shift/su_max          0.0012
_refine_ls_wR_factor_obs         0.01136
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   4.8883(3)
_cell_length_b                   12.1119(5)
_cell_length_c                   4.28963(21)
_cell_angle_alpha                90
_cell_angle_beta                 94.6135(25)
_cell_angle_gamma                90
_cell_volume                     253.154(13)
_exptl_crystal_density_diffrn    5.1909
_cell_measurement_temperature    293
_cell_measurement_pressure       8.63e6(5)
_diffrn_ambient_pressure         8.63e6(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2768(8) 0.09132(25) 0.0535(5) 1.000 Uiso 0.0055(14) 4
As2 As 0.3395(6) 0.35752(28) 0.0171(6) 1.000 Uiso 0.0055 4
O3 O 0.4305(27) 0.2216(3) 0.137(4) 1.000 Uiso 0.0055 4
O4 O 0.6620(17) 0.4132(12) 0.1517(12) 1.000 Uiso 0.0055 4
O5 O -0.0637(15) 0.1237(18) 0.1309(12) 1.000 Uiso 0.0055 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.7722(32) 1_555 1_555 yes
As1 O4 1.7700(31) 1_555 4_454 yes
As1 O5 1.767(3) 1_555 1_555 yes
As2 O3 1.770(3) 1_555 1_555 yes
As2 O4 1.768(3) 1_555 1_555 yes
As2 O5 1.7739(31) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 108.7(8) 1_555 1_555 4_454 yes
O3 As1 O5 98.9(9) 1_555 1_555 1_555 yes
O4 As1 O5 87.7(3) 4_454 1_555 1_555 yes
O3 As2 O4 93.6(6) 1_555 1_555 1_555 yes
O3 As2 O5 108.1(11) 1_555 1_555 4_554 yes
O4 As2 O5 87.6(3) 1_555 1_555 4_554 yes
As1 O3 As2 132.6(5) 1_555 1_555 1_555 yes
As1 O4 As2 120.7(4) 4_555 1_555 1_555 yes
As1 O5 As2 122.0(4) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = -0.078(20); 0:0:C(4,4) = 0.109(21); 
    0:0:C(6,-2) = -0.087(26); 0:0:C(2,-2) = 0.099(12); 0:0:C(4,-4) = -0.128(18); 
    0:0:C(2,2) = 0.571(14); 0:0:C(4,0) = -0.312(15); 0:0:C(6,-6) = -0.192(24); 
    0:0:C(6,4) = -0.026(24); 0:0:C(4,2) = -0.154(18); 0:0:C(6,2) = -0.091(23); 
    0:0:C(6,-4) = 0.026(20); 0:0:C(6,0) = -0.126(22); 0:0:C(2,0) = -0.234(13); 
    0:0:C(4,-2) = -0.096(17); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    3.23(20)e3, -5.6(3)e2, 26.5(15), 0.30(23), 30(6), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.02693
_refine_ls_R_Fsqd_factor         0.04497
_pd_proc_ls_prof_R_factor        0.00725
_pd_proc_ls_prof_wR_factor       0.01135
_gsas_proc_ls_prof_R_B_factor    0.01318
_gsas_proc_ls_prof_wR_B_factor   0.02487
_pd_proc_ls_prof_wR_expected     0.03549
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 25 terms:
    770.1(7), 320(3), -258(8), 4965(27), 13273(23), -1.2022(5)e5, 
    -260837(9), 1.392926(13)e6, 2.402296(20)e6, -9.44200(4)e6, 
    -1.2307983(17)e7, 3.988483(5)e7, 3.8329506(8)e7, -1.08494420(19)e8, 
    -7.6014360(13)e7, 1.92765894(28)e8, 9.7521198(20)e7, -2.2217619(6)e8, 
    -7.9844680(21)e7, 1.6001880(5)e8, 3.9604044(14)e7, -6.5428207(13)e7, 
    -1.0509871(7)e7, 1.159358(8)e7, 1.06757(3)e6, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             209
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              -3
_reflns_limit_l_max              3
_reflns_d_resolution_low         6.056
_reflns_d_resolution_high        1.078

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 97.276337 0 0 0
0.01321 112.39535 0 0 0
0.02202 111.81138 0 0 0
0.03083 110.60407 0 0 0
0.03963 111.17843 0 0 0
0.04844 111.4449 0 0 0
0.05725 110.44319 0 0 0
0.06605 110.81485 0 0 0
0.07486 109.63596 0 0 0
0.08367 107.97226 0 0 0
0.09248 105.12094 0 0 0
0.10128 103.32869 0 0 0
0.11009 102.34551 0 0 0
0.11890 102.11839 0 0 0
0.12770 102.87366 0 0 0
0.13651 103.86729 0 0 0
0.14532 103.98026 0 0 0
0.15413 104.27477 0 0 0
0.16293 105.81602 0 0 0
0.17174 108.09274 0 0 0
0.18055 108.61747 0 0 0
0.18935 107.2041 0 0 0
0.19816 106.04993 0 0 0
0.20697 105.87321 0 0 0
0.21578 105.48641 0 0 0
0.22458 106.19856 0 0 0
0.23339 107.96475 0 0 0
0.24220 109.53003 0 0 0
0.25100 110.0738 0 0 0
0.25981 111.47158 0 0 0
0.26862 112.01457 0 0 0
0.27743 110.46452 0 0 0
0.28623 109.04722 0 0 0
0.29504 109.22678 0 0 0
0.30385 108.89333 0 0 0
0.31265 108.85132 0 0 0
0.32146 109.11768 0 0 0
0.33027 109.70639 0 0 0
0.33908 110.73919 0 0 0
0.34788 111.55887 0 0 0
0.35669 111.17153 0 0 0
0.36550 110.102 0 0 0
0.37430 107.75101 0 0 0
0.38311 106.93025 0 0 0
0.39192 107.47497 0 0 0
0.40073 108.15488 0 0 0
0.40953 107.85107 0 0 0
0.41834 108.26381 0 0 0
0.42715 108.76833 0 0 0
0.43595 108.5296 0 0 0
0.44476 107.93221 0 0 0
0.45357 108.57267 0 0 0
0.46238 108.73629 0 0 0
0.47118 108.01458 0 0 0
0.47999 106.89787 0 0 0
0.48880 106.1444 0 0 0
0.49760 106.02389 0 0 0
0.50641 106.89808 0 0 0
0.51522 107.25889 0 0 0
0.52403 108.00964 0 0 0
0.53283 107.70804 0 0 0
0.54164 108.0865 0 0 0
0.55045 108.53442 0 0 0
0.55926 109.13348 0 0 0
0.56806 109.44086 0 0 0
0.57687 109.35599 0 0 0
0.58568 108.69119 0 0 0
0.59448 108.21683 0 0 0
0.60329 107.29041 0 0 0
0.61210 107.43397 0 0 0
0.62091 108.45573 0 0 0
0.62971 109.03897 0 0 0
0.63852 108.86308 0 0 0
0.64733 108.68575 0 0 0
0.65613 108.81251 0 0 0
0.66494 109.44897 0 0 0
0.67375 110.06264 0 0 0
0.68256 109.53976 0 0 0
0.69136 109.06157 0 0 0
0.70017 108.36238 0 0 0
0.70898 108.39255 0 0 0
0.71778 108.3745 0 0 0
0.72659 109.07264 0 0 0
0.73540 109.4401 0 0 0
0.74421 110.48753 0 0 0
0.75301 111.66921 0 0 0
0.76182 111.67047 0 0 0
0.77063 110.71268 0 0 0
0.77943 110.27915 0 0 0
0.78824 110.56105 0 0 0
0.79705 111.2917 0 0 0
0.80586 111.22211 0 0 0
0.81466 111.45755 0 0 0
0.82347 112.56753 0 0 0
0.83228 113.12086 0 0 0
0.84108 113.65818 0 0 0
0.84989 113.8878 0 0 0
0.85870 114.53944 0 0 0
0.86751 114.91794 0 0 0
0.87631 115.85282 0 0 0
0.88512 116.50071 0 0 0
0.89393 117.89717 0 0 0
0.90273 119.96575 0 0 0
0.91154 119.92399 0 0 0
0.92035 120.7588 0 0 0
0.92916 120.23196 0 0 0
0.93796 119.82096 0 0 0
0.94677 121.72712 0 0 0
0.95558 125.30943 0 0 0
0.96438 129.50133 0 0 0
0.97319 131.59724 0 0 0
0.98200 130.48193 0 0 0
0.99081 126.17545 0 0 0
0.99961 122.16322 0 0 0
1.00842 125.96207 0 0 0
1.01723 135.29556 0 0 0
1.02604 142.82649 0 0 0
1.03484 148.81363 0 0 0
1.04365 155.26566 0 0 0
1.05246 165.99916 0 0 0
1.06126 171.38956 0 0 0
1.07007 180.88075 0 0 0
1.07888 185.86871 0 0 0
1.08769 191.74098 0 0 0
1.09649 198.77364 0 0 0
1.10530 207.37537 0 0 0
1.11411 214.69342 0 0 0
1.12291 220.79367 0 0 0
1.13172 227.23776 0 0 0
1.14053 231.97386 0 0 0
1.14934 234.84302 0 0 0
1.15814 238.63892 0 0 0
1.16695 239.4416 0 0 0
1.17576 240.1539 0 0 0
1.18456 242.43425 0 0 0
1.19337 246.61723 0 0 0
1.20218 248.80661 0 0 0
1.21099 250.53226 0 0 0
1.21979 253.11481 0 0 0
1.22860 254.36691 0 0 0
1.23741 256.55392 0 0 0
1.24621 257.94214 0 0 0
1.25502 260.67224 0 0 0
1.26383 263.59927 0 0 0
1.27264 265.68936 0 0 0
1.28144 267.40268 0 0 0
1.29025 269.18231 0 0 0
1.29906 270.19147 0 0 0
1.30786 271.29489 0 0 0
1.31667 272.87097 0 0 0
1.32548 274.40833 0 0 0
1.33429 275.36212 0 0 0
1.34309 276.69946 0 0 0
1.35190 278.78864 0 0 0
1.36071 281.03632 0 0 0
1.36951 281.52335 0 0 0
1.37832 282.66315 0 0 0
1.38713 283.29517 0 0 0
1.39594 284.52029 0 0 0
1.40474 285.34381 0 0 0
1.41355 286.48404 0 0 0
1.42236 287.73669 0 0 0
1.43116 290.38867 0 0 0
1.43997 291.24011 0 0 0
1.44878 292.55237 0 0 0
1.45759 293.67874 0 0 0
1.46639 294.93176 0 0 0
1.47520 296.0946 0 0 0
1.48401 296.17618 0 0 0
1.49281 295.18378 0 0 0
1.50162 296.13696 0 0 0
1.51043 298.88058 0 0 0
1.51924 300.57651 0 0 0
1.52804 300.98129 0 0 0
1.53685 302.65833 0 0 0
1.54566 303.87509 0 0 0
1.55446 304.38693 0 0 0
1.56327 305.19702 0 0 0
1.57208 307.45621 0 0 0
1.58089 308.58496 0 0 0
1.58969 308.47641 0 0 0
1.59850 309.39142 0 0 0
1.60731 311.49487 0 0 0
1.61612 313.20181 0 0 0
1.62492 313.95932 0 0 0
1.63373 314.09045 0 0 0
1.64254 314.07559 0 0 0
1.65134 315.01837 0 0 0
1.66015 316.15692 0 0 0
1.66896 317.43835 0 0 0
1.67777 318.53033 0 0 0
1.68657 319.06219 0 0 0
1.69538 319.13547 0 0 0
1.70419 317.79022 0 0 0
1.71299 318.3768 0 0 0
1.72180 320.23663 0 0 0
1.73061 322.58612 0 0 0
1.73942 323.98203 0 0 0
1.74822 324.04144 0 0 0
1.75703 324.26654 0 0 0
1.76584 324.67957 0 0 0
1.77464 324.76169 0 0 0
1.78345 324.88339 0 0 0
1.79226 325.06885 0 0 0
1.80107 326.36993 0 0 0
1.80987 328.12814 0 0 0
1.81868 328.80249 0 0 0
1.82749 329.30347 0 0 0
1.83629 329.85373 0 0 0
1.84510 330.93317 0 0 0
1.85391 331.48364 0 0 0
1.86272 332.00708 0 0 0
1.87152 333.46869 0 0 0
1.88033 334.05023 0 0 0
1.88914 334.36829 0 0 0
1.89794 334.90048 0 0 0
1.90675 336.53244 0 0 0
1.91556 338.40323 0 0 0
1.92437 338.31329 0 0 0
1.93317 337.67532 0 0 0
1.94198 337.22668 0 0 0
1.95079 337.88989 0 0 0
1.95959 338.45914 0 0 0
1.96840 339.3609 0 0 0
1.97721 340.9494 0 0 0
1.98602 341.75455 0 0 0
1.99482 342.09512 0 0 0
2.00363 342.46301 0 0 0
2.01244 343.43259 0 0 0
2.02124 343.50919 0 0 0
2.03005 344.04138 0 0 0
2.03886 344.21783 0 0 0
2.04767 344.59018 0 0 0
2.05647 345.58939 0 0 0
2.06528 346.3812 0 0 0
2.07409 346.89688 0 0 0
2.08289 347.33487 0 0 0
2.09170 348.56482 0 0 0
2.10051 348.83905 0 0 0
2.10932 348.79013 0 0 0
2.11812 350.45975 0 0 0
2.12693 351.40302 0 0 0
2.13574 351.81052 0 0 0
2.14455 350.42361 0 0 0
2.15335 350.59003 0 0 0
2.16216 352.08566 0 0 0
2.17097 353.38281 0 0 0
2.17977 354.01285 0 0 0
2.18858 354.09103 0 0 0
2.19739 354.58426 0 0 0
2.20620 355.9762 0 0 0
2.21500 356.01004 0 0 0
2.22381 355.88049 0 0 0
2.23262 355.60843 0 0 0
2.24142 357.04095 0 0 0
2.25023 357.83057 0 0 0
2.25904 358.90933 0 0 0
2.26785 359.85962 0 0 0
2.27665 360.6618 0 0 0
2.28546 360.48697 0 0 0
2.29427 360.8616 0 0 0
2.30307 361.27087 0 0 0
2.31188 361.52774 0 0 0
2.32069 360.6069 0 0 0
2.32950 360.98877 0 0 0
2.33830 361.56607 0 0 0
2.34711 362.25974 0 0 0
2.35592 362.23318 0 0 0
2.36472 362.61716 0 0 0
2.37353 363.00546 0 0 0
2.38234 364.79248 0 0 0
2.39115 366.47281 0 0 0
2.39995 366.28928 0 0 0
2.40876 365.76779 0 0 0
2.41757 366.46619 0 0 0
2.42637 367.50674 0 0 0
2.43518 367.87958 0 0 0
2.44399 368.61761 0 0 0
2.45280 368.11737 0 0 0
2.46160 366.78943 0 0 0
2.47041 366.34583 0 0 0
2.47922 367.30386 0 0 0
2.48802 368.46286 0 0 0
2.49683 369.42752 0 0 0
2.50564 369.79144 0 0 0
2.51445 370.66113 0 0 0
2.52325 371.42844 0 0 0
2.53206 372.02081 0 0 0
2.54087 372.15665 0 0 0
2.54967 373.35791 0 0 0
2.55848 374.02841 0 0 0
2.56729 375.24521 0 0 0
2.57610 374.30392 0 0 0
2.58490 373.57095 0 0 0
2.59371 373.11731 0 0 0
2.60252 374.42969 0 0 0
2.61132 376.38773 0 0 0
2.62013 377.32001 0 0 0
2.62894 377.40799 0 0 0
2.63775 377.07141 0 0 0
2.64655 376.42581 0 0 0
2.65536 377.25986 0 0 0
2.66417 378.16605 0 0 0
2.67298 378.65402 0 0 0
2.68178 378.33832 0 0 0
2.69059 378.8063 0 0 0
2.69940 379.14395 0 0 0
2.70820 379.12415 0 0 0
2.71701 380.4024 0 0 0
2.72582 381.75073 0 0 0
2.73463 382.30029 0 0 0
2.74343 382.27106 0 0 0
2.75224 381.93814 0 0 0
2.76105 381.49734 0 0 0
2.76985 382.2655 0 0 0
2.77866 382.90137 0 0 0
2.78747 383.61319 0 0 0
2.79628 383.55725 0 0 0
2.80508 383.36816 0 0 0
2.81389 383.4144 0 0 0
2.82270 383.905 0 0 0
2.83150 385.02283 0 0 0
2.84031 385.89029 0 0 0
2.84912 386.29999 0 0 0
2.85793 386.3338 0 0 0
2.86673 385.83124 0 0 0
2.87554 385.23752 0 0 0
2.88435 386.0173 0 0 0
2.89315 386.78708 0 0 0
2.90196 387.46835 0 0 0
2.91077 387.35367 0 0 0
2.91958 387.96259 0 0 0
2.92838 388.06256 0 0 0
2.93719 388.41492 0 0 0
2.94600 388.33408 0 0 0
2.95480 388.88446 0 0 0
2.96361 389.85245 0 0 0
2.97242 390.20428 0 0 0
2.98123 390.81116 0 0 0
2.99003 391.48801 0 0 0
2.99884 392.01691 0 0 0
3.00765 391.29474 0 0 0
3.01645 390.31421 0 0 0
3.02526 390.26871 0 0 0
3.03407 391.06442 0 0 0
3.04288 391.01978 0 0 0
3.05168 391.93188 0 0 0
3.06049 393.76608 0 0 0
3.06930 394.58539 0 0 0
3.07810 394.40668 0 0 0
3.08691 394.75699 0 0 0
3.09572 395.11377 0 0 0
3.10453 395.75186 0 0 0
3.11333 394.91544 0 0 0
3.12214 395.34732 0 0 0
3.13095 395.35391 0 0 0
3.13976 395.41782 0 0 0
3.14856 395.55585 0 0 0
3.15737 396.35254 0 0 0
3.16618 397.03421 0 0 0
3.17498 396.8559 0 0 0
3.18379 397.01944 0 0 0
3.19260 397.27881 0 0 0
3.20140 397.22794 0 0 0
3.21021 396.71429 0 0 0
3.21902 396.68631 0 0 0
3.22783 397.52832 0 0 0
3.23663 397.64127 0 0 0
3.24544 398.32608 0 0 0
3.25425 398.72464 0 0 0
3.26306 398.77985 0 0 0
3.27186 399.28915 0 0 0
3.28067 400.0748 0 0 0
3.28948 400.26166 0 0 0
3.29828 400.8096 0 0 0
3.30709 401.33392 0 0 0
3.31590 401.07602 0 0 0
3.32471 400.43045 0 0 0
3.33351 401.73322 0 0 0
3.34232 402.89847 0 0 0
3.35113 403.18011 0 0 0
3.35993 402.79974 0 0 0
3.36874 402.99316 0 0 0
3.37755 403.36563 395.71744 395.611653 0.00247914
3.38636 403.59595 398.37299 398.26642 0.00247773
3.39516 404.11154 400.679571 400.572202 0.00247456
3.40397 404.08725 402.66925 402.561066 0.00247471
3.41278 404.76868 404.371991 404.262974 0.00247055
3.42158 405.70306 405.815733 405.705865 0.00246486
3.43039 405.63486 407.02646 406.915721 0.00246527
3.43920 405.58481 408.028455 407.916826 0.00246558
3.44801 405.80515 408.844155 408.731614 0.00246424
3.45681 405.69522 409.494413 409.380937 0.0024649
3.46562 405.90689 409.998534 409.884099 0.00246362
3.47443 406.17889 410.374387 410.258968 0.00246197
3.48323 406.2608 410.638446 410.522015 0.00246147
3.49204 406.72116 410.805895 410.688424 0.00245869
3.50085 407.16498 410.890696 410.772153 0.00245601
3.50966 407.31799 410.905658 410.786011 0.00245508
3.51846 407.30481 410.862506 410.741718 0.00245516
3.52727 407.88092 410.771943 410.649977 0.0024517
3.53608 407.38147 410.643715 410.520531 0.0024547
3.54488 407.28378 410.486668 410.362221 0.00245529
3.55369 407.40494 410.308805 410.183048 0.00245456
3.56250 408.72202 410.127972 409.990225 0.00244665
3.57131 409.22928 409.929417 409.790209 0.00244362
3.58011 409.4176 409.729514 409.588781 0.00244249
3.58892 409.08862 409.533398 409.391075 0.00244446
3.59773 409.33261 409.345608 409.20162 0.002443
3.60653 410.01804 409.170117 409.024384 0.00243892
3.61534 410.3056 409.010384 408.862816 0.00243721
3.62415 409.91104 408.869385 408.719884 0.00243955
3.63296 410.03873 408.749649 408.598105 0.00243879
3.64176 410.72192 408.653294 408.499585 0.00243474
3.65057 411.38556 408.582056 408.426046 0.00243081
3.65938 411.7706 408.537325 408.37886 0.00242854
3.66818 412.12323 408.549033 408.359076 0.00242646
3.67699 411.86343 408.560347 408.367447 0.00242799
3.68580 411.78436 408.600522 408.404457 0.00242846
3.69461 412.54718 408.669824 408.470338 0.00242397
3.70341 413.18091 408.768309 408.56511 0.00242025
3.71222 413.28079 408.895835 408.688582 0.00241966
3.72103 413.33914 409.052088 408.840385 0.00241932
3.72984 413.23923 409.236608 409.019983 0.00241991
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33.62136 180.77139 0 0 0
33.63016 197.27585 0 0 0
33.63897 195.27542 0 0 0
33.64778 189.74449 0 0 0
33.65659 190.81068 0 0 0
33.66539 195.62903 0 0 0
33.67420 194.957 0 0 0
33.68301 188.45293 0 0 0
33.69181 185.08913 0 0 0
33.70062 179.05615 0 0 0
33.70943 167.35541 0 0 0
33.71824 174.18617 0 0 0
33.72704 187.70404 0 0 0
33.73585 192.57094 0 0 0
33.74466 189.97437 0 0 0
33.75347 187.86293 0 0 0
33.76227 175.43547 0 0 0
33.77108 171.72484 0 0 0
33.77989 179.76431 0 0 0
33.78870 195.34209 0 0 0
33.79750 194.53381 0 0 0
33.80631 190.98463 0 0 0
33.81512 196.9894 0 0 0
33.82393 194.27478 0 0 0
33.83273 183.2973 0 0 0
33.84154 188.79503 0 0 0
33.85035 192.85016 0 0 0
33.85915 198.66209 0 0 0
33.86796 199.26801 0 0 0
33.87677 190.60341 0 0 0
33.88557 185.15895 0 0 0
33.89438 184.71323 0 0 0
33.90319 185.48845 0 0 0
33.91199 198.28758 0 0 0
33.92080 210.29672 0 0 0
33.92961 199.55597 0 0 0
33.93842 188.5826 0 0 0
33.94722 182.75859 0 0 0
33.95603 184.28075 0 0 0
33.96484 182.35164 0 0 0
33.97364 181.30914 0 0 0
33.98245 182.06599 0 0 0
33.99126 187.47203 0 0 0
34.00007 193.11348 0 0 0
34.00887 194.07112 0 0 0
34.01768 185.96072 0 0 0
34.02649 180.20097 0 0 0
34.03530 179.63115 0 0 0
34.04410 171.4514 0 0 0
34.05291 174.57153 0 0 0
34.06172 182.4175 0 0 0
34.07053 187.85909 0 0 0
34.07933 188.84645 0 0 0
34.08814 184.36322 0 0 0
34.09695 181.69008 0 0 0
34.10575 180.9901 0 0 0
34.11456 185.29477 0 0 0
34.12337 184.6076 0 0 0
34.13217 193.19417 0 0 0
34.14098 197.68982 0 0 0
34.14979 202.60223 0 0 0
34.15860 208.13675 0 0 0
34.16740 199.13908 0 0 0
34.17621 196.33682 0 0 0
34.18502 206.70955 0 0 0
34.19382 208.88647 0 0 0
34.20263 211.48529 0 0 0
34.21144 210.27695 0 0 0
34.22024 204.79733 0 0 0
34.22905 189.04761 0 0 0
34.23786 177.18683 0 0 0
34.24667 175.86545 0 0 0
34.25547 178.494 0 0 0
34.26428 183.9823 0 0 0
34.27309 194.33362 0 0 0
34.28189 204.41028 0 0 0
34.29070 201.43996 0 0 0
34.29951 192.45857 0 0 0
34.30832 187.27853 0 0 0
34.31712 185.0464 0 0 0
34.32593 191.13759 0 0 0
34.33474 199.5197 0 0 0
34.34355 213.09436 0 0 0
34.35235 217.83954 0 0 0
34.36116 208.1795 0 0 0
34.36997 201.55736 0 0 0
34.37878 197.7059 0 0 0
34.38758 197.78119 0 0 0
34.39639 203.64238 0 0 0
34.40520 212.22015 0 0 0
34.41401 217.42236 0 0 0
34.42281 215.19534 0 0 0
34.43162 200.32637 0 0 0
34.44043 190.26907 0 0 0
34.44923 192.58295 0 0 0
34.45804 194.44415 0 0 0
34.46685 200.80363 0 0 0
34.47566 213.34595 0 0 0
34.48446 219.81587 0 0 0
34.49327 213.53835 0 0 0
34.50207 207.90244 0 0 0
34.51088 207.87341 0 0 0
34.51969 203.62337 0 0 0
34.52850 201.18063 0 0 0
34.53730 196.79553 0 0 0
34.54611 196.99858 0 0 0
34.55492 202.03392 0 0 0
34.56372 201.88393 0 0 0
34.57253 198.53972 0 0 0
34.58134 194.33215 0 0 0
34.59015 191.7451 0 0 0
34.59895 192.70892 0 0 0
34.60776 196.43799 0 0 0
34.61657 203.58727 0 0 0
34.62538 216.58521 0 0 0
34.63418 218.12341 0 0 0
34.64299 211.0071 0 0 0
34.65180 208.13683 0 0 0
34.66060 207.4265 0 0 0
34.66941 202.29907 0 0 0
34.67822 209.01732 0 0 0
34.68703 223.06946 0 0 0
34.69583 232.83189 0 0 0
34.70464 242.40933 0 0 0
34.71345 241.09576 0 0 0
34.72226 243.02122 0 0 0
34.73106 238.18167 0 0 0
34.73987 231.92346 0 0 0
34.74868 224.65962 0 0 0
34.75748 219.84673 0 0 0
34.76629 214.93884 0 0 0
34.77510 208.98291 0 0 0
34.78390 214.16721 0 0 0
34.79271 219.5574 0 0 0
34.80152 209.22038 0 0 0
34.81033 201.54349 0 0 0
34.81913 201.66675 0 0 0
34.82794 197.03604 0 0 0
34.83675 193.73293 0 0 0
34.84555 201.39055 0 0 0
34.85436 208.5022 0 0 0
34.86317 211.5094 0 0 0
34.87197 200.62346 0 0 0
34.88078 192.11095 0 0 0
34.88959 196.92249 0 0 0
34.89840 204.90587 0 0 0
34.90720 208.31227 0 0 0
34.91601 215.75047 0 0 0
34.92482 221.76099 0 0 0
34.93363 218.92867 0 0 0
34.94243 216.73524 0 0 0
34.95124 220.27565 0 0 0
34.96005 215.11372 0 0 0
34.96886 214.14853 0 0 0
34.97766 210.93021 0 0 0
34.98647 213.05347 0 0 0
34.99528 212.09773 0 0 0
35.00409 204.24089 0 0 0
35.01289 201.15976 0 0 0
35.02170 204.09369 0 0 0
35.03051 209.54002 0 0 0
35.03931 212.22374 0 0 0
35.04812 216.92874 0 0 0
35.05693 220.29684 0 0 0
35.06573 217.04341 0 0 0
35.07454 207.19839 0 0 0
35.08335 199.12619 0 0 0
35.09215 191.67673 0 0 0
35.10096 189.43987 0 0 0
35.10977 193.80753 0 0 0
35.11858 204.8069 0 0 0
35.12738 220.41429 0 0 0
35.13619 227.47655 0 0 0
35.14500 223.88559 0 0 0
35.15380 218.69911 0 0 0
35.16261 216.9057 0 0 0
35.17142 220.97964 0 0 0
35.18023 221.97491 0 0 0
35.18903 214.33783 0 0 0
35.19784 214.74669 0 0 0
35.20665 226.65814 0 0 0
35.21545 228.02654 0 0 0
35.22426 234.11229 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_005rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031866'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T10:52|clau1_005rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T10:52
_pd_proc_info_datetime           2020-10-21T10:52
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     62
_refine_ls_goodness_of_fit_all   0.782
_refine_ls_shift/su_max          0.0057
_refine_ls_wR_factor_obs         0.02743
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   5.1811(4)
_cell_length_b                   12.63631(18)
_cell_length_c                   4.46609(28)
_cell_angle_alpha                90
_cell_angle_beta                 94.516(4)
_cell_angle_gamma                90
_cell_volume                     291.485(12)
_exptl_crystal_density_diffrn    4.5083
_cell_measurement_temperature    293
_cell_measurement_pressure       1.75e6(5)
_diffrn_ambient_pressure         1.75e6(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2583(10) 0.09646(18) 0.0474(5) 1.000 Uiso 0.0097(11) 4
As2 As 0.3489(8) 0.35284(20) 0.0105(5) 1.000 Uiso 0.0097 4
O3 O 0.4154(29) 0.2189(5) 0.0816(27) 1.000 Uiso 0.0097 4
O4 O 0.6585(20) 0.4010(11) 0.1508(16) 1.000 Uiso 0.0097 4
O5 O -0.0481(21) 0.1413(12) 0.1398(19) 1.000 Uiso 0.0097 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.750(7) 1_555 1_555 yes
As1 O4 1.806(6) 1_555 4_454 yes
As1 O5 1.765(7) 1_555 1_555 yes
As2 O3 1.751(7) 1_555 1_555 yes
As2 O4 1.783(7) 1_555 1_555 yes
As2 O5 1.781(7) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 99.5(6) 1_555 1_555 4_454 yes
O3 As1 O5 96.7(8) 1_555 1_555 1_555 yes
O4 As1 O5 91.7(5) 4_454 1_555 1_555 yes
O3 As2 O4 96.2(6) 1_555 1_555 1_555 yes
O3 As2 O5 98.0(7) 1_555 1_555 4_554 yes
O4 As2 O5 89.2(5) 1_555 1_555 4_554 yes
As1 O3 As2 139.0(8) 1_555 1_555 1_555 yes
As1 O4 As2 122.1(6) 4_555 1_555 1_555 yes
As1 O5 As2 124.9(7) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(4,4) = 1.015(19); 0:0:C(6,6) = 0.533(15); 
    0:0:C(6,-2) = 0.188(19); 0:0:C(2,-2) = 0.367(10); 0:0:C(4,-4) = 0.169(15); 
    0:0:C(2,2) = 0.901(11); 0:0:C(4,0) = 0.240(15); 0:0:C(6,-6) = -0.455(21); 
    0:0:C(6,4) = -0.080(22); 0:0:C(4,2) = -0.116(16); 0:0:C(6,2) = 0.129(18); 
    0:0:C(6,-4) = -0.030(18); 0:0:C(6,0) = -0.051(20); 0:0:C(2,0) = 0.515(13); 
    0:0:C(4,-2) = -0.068(15); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    6.0(4)e2, -99(7), 5.5(3), 0.49(9), 1.5(23), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.08434
_refine_ls_R_Fsqd_factor         0.26726
_pd_proc_ls_prof_R_factor        0.01719
_pd_proc_ls_prof_wR_factor       0.02716
_gsas_proc_ls_prof_R_B_factor    0.03090
_gsas_proc_ls_prof_wR_B_factor   0.04010
_pd_proc_ls_prof_wR_expected     0.03564
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 20 terms:
    704.0(14), 366(7), -773(23), -1.76(7)e3, 1.813(9)e4, 3.287(19)e4, 
    -1.4947(7)e5, -2.7552(7)e5, 5.9993(9)e5, 1.23604(19)e6, -1.346420(28)e6, 
    -3.23637(9)e6, 1.77392(8)e6, 5.09685(11)e6, -1.35750(10)e6, 
    -4.75263(21)e6, 5.5468(4)e5, 2.41667(12)e6, -9.254(13)e4, 
    -5.1624(24)e5, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             180
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              -3
_reflns_limit_l_max              3
_reflns_d_resolution_low         6.318
_reflns_d_resolution_high        1.193

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 106.44714 0 0 0
0.01320 106.62825 0 0 0
0.02201 107.37715 0 0 0
0.03081 108.03072 0 0 0
0.03961 108.72736 0 0 0
0.04841 107.95171 0 0 0
0.05721 105.95028 0 0 0
0.06602 104.39085 0 0 0
0.07482 104.77921 0 0 0
0.08362 105.2752 0 0 0
0.09242 105.71353 0 0 0
0.10122 106.61003 0 0 0
0.11003 106.56859 0 0 0
0.11883 106.06676 0 0 0
0.12763 105.58132 0 0 0
0.13643 105.80892 0 0 0
0.14523 106.67789 0 0 0
0.15404 106.56346 0 0 0
0.16284 106.2136 0 0 0
0.17164 106.22623 0 0 0
0.18044 106.89117 0 0 0
0.18925 105.79659 0 0 0
0.19805 104.52452 0 0 0
0.20685 103.9572 0 0 0
0.21565 105.45891 0 0 0
0.22445 107.85892 0 0 0
0.23326 107.8208 0 0 0
0.24206 107.14878 0 0 0
0.25086 106.06794 0 0 0
0.25966 106.27171 0 0 0
0.26846 108.38245 0 0 0
0.27727 109.61588 0 0 0
0.28607 110.47453 0 0 0
0.29487 109.61125 0 0 0
0.30367 109.60117 0 0 0
0.31248 108.29148 0 0 0
0.32128 108.23658 0 0 0
0.33008 108.4261 0 0 0
0.33888 110.14986 0 0 0
0.34768 110.13625 0 0 0
0.35649 110.7526 0 0 0
0.36529 110.55099 0 0 0
0.37409 110.07289 0 0 0
0.38289 110.36261 0 0 0
0.39169 111.02518 0 0 0
0.40050 110.72581 0 0 0
0.40930 110.74089 0 0 0
0.41810 110.09605 0 0 0
0.42690 110.72466 0 0 0
0.43570 110.67216 0 0 0
0.44451 110.64748 0 0 0
0.45331 110.50221 0 0 0
0.46211 110.9978 0 0 0
0.47091 111.25694 0 0 0
0.47972 110.80293 0 0 0
0.48852 110.65495 0 0 0
0.49732 110.296 0 0 0
0.50612 109.8959 0 0 0
0.51492 110.07954 0 0 0
0.52373 109.83144 0 0 0
0.53253 109.74389 0 0 0
0.54133 109.3093 0 0 0
0.55013 109.38037 0 0 0
0.55893 109.7749 0 0 0
0.56774 109.88516 0 0 0
0.57654 110.38721 0 0 0
0.58534 110.04546 0 0 0
0.59414 110.26441 0 0 0
0.60295 110.3979 0 0 0
0.61175 110.33178 0 0 0
0.62055 109.66057 0 0 0
0.62935 108.99536 0 0 0
0.63815 108.91147 0 0 0
0.64696 108.64598 0 0 0
0.65576 109.25201 0 0 0
0.66456 108.7949 0 0 0
0.67336 109.21896 0 0 0
0.68216 109.66179 0 0 0
0.69097 109.88924 0 0 0
0.69977 111.14584 0 0 0
0.70857 111.49648 0 0 0
0.71737 111.02839 0 0 0
0.72617 110.41104 0 0 0
0.73498 111.00807 0 0 0
0.74378 111.86946 0 0 0
0.75258 111.98662 0 0 0
0.76138 111.17324 0 0 0
0.77019 111.50202 0 0 0
0.77899 113.18913 0 0 0
0.78779 113.21508 0 0 0
0.79659 112.56186 0 0 0
0.80539 111.80667 0 0 0
0.81420 111.77613 0 0 0
0.82300 112.32295 0 0 0
0.83180 111.7956 0 0 0
0.84060 112.38802 0 0 0
0.84940 114.29701 0 0 0
0.85821 114.92941 0 0 0
0.86701 116.18843 0 0 0
0.87581 117.0826 0 0 0
0.88461 116.87823 0 0 0
0.89342 116.80706 0 0 0
0.90222 118.41957 0 0 0
0.91102 119.41426 0 0 0
0.91982 121.45313 0 0 0
0.92862 124.5145 0 0 0
0.93743 126.83016 0 0 0
0.94623 128.13806 0 0 0
0.95503 130.04411 0 0 0
0.96383 129.922 0 0 0
0.97263 129.23125 0 0 0
0.98144 131.19354 0 0 0
0.99024 134.18796 0 0 0
0.99904 136.74854 0 0 0
1.00784 139.42142 0 0 0
1.01664 144.40425 0 0 0
1.02545 149.7939 0 0 0
1.03425 156.48891 0 0 0
1.04305 161.70221 0 0 0
1.05185 169.70773 0 0 0
1.06066 173.0484 0 0 0
1.06946 180.7998 0 0 0
1.07826 187.08994 0 0 0
1.08706 193.0269 0 0 0
1.09586 200.63594 0 0 0
1.10467 209.16142 0 0 0
1.11347 218.05815 0 0 0
1.12227 224.94353 0 0 0
1.13107 231.0177 0 0 0
1.13987 234.25853 0 0 0
1.14868 237.16916 0 0 0
1.15748 240.88985 0 0 0
1.16628 242.36705 0 0 0
1.17508 244.32452 0 0 0
1.18389 246.58522 0 0 0
1.19269 248.96956 0 0 0
1.20149 250.91388 0 0 0
1.21029 253.51474 0 0 0
1.21909 255.82968 0 0 0
1.22790 256.79105 0 0 0
1.23670 259.19995 0 0 0
1.24550 262.41736 0 0 0
1.25430 264.49243 0 0 0
1.26310 265.50745 0 0 0
1.27191 267.59195 0 0 0
1.28071 269.76968 0 0 0
1.28951 271.80988 0 0 0
1.29831 273.90442 0 0 0
1.30711 275.51425 0 0 0
1.31592 276.6142 0 0 0
1.32472 276.19263 0 0 0
1.33352 278.21387 0 0 0
1.34232 279.93631 0 0 0
1.35113 282.14114 0 0 0
1.35993 283.52875 0 0 0
1.36873 285.41113 0 0 0
1.37753 287.59738 0 0 0
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31.62162 904.26233 0 0 0
31.63042 904.81586 0 0 0
31.63922 902.53839 0 0 0
31.64802 903.56812 0 0 0
31.65682 905.54718 0 0 0
31.66563 905.63623 0 0 0
31.67443 903.36517 0 0 0
31.68323 901.48425 0 0 0
31.69203 899.06415 0 0 0
31.70083 896.18481 0 0 0
31.70964 892.7807 0 0 0
31.71844 890.54285 0 0 0
31.72724 891.8457 0 0 0
31.73604 890.79486 0 0 0
31.74485 887.34039 0 0 0
31.75365 883.5672 0 0 0
31.76245 880.45587 0 0 0
31.77125 878.06702 0 0 0
31.78005 876.55603 0 0 0
31.78886 874.91071 0 0 0
31.79766 873.8905 0 0 0
31.80646 870.89594 0 0 0
31.81526 869.75702 0 0 0
31.82406 870.4624 0 0 0
31.83287 869.89929 0 0 0
31.84167 868.72375 0 0 0
31.85047 867.84985 0 0 0
31.85927 865.00464 0 0 0
31.86807 866.67224 0 0 0
31.87688 867.96313 0 0 0
31.88568 867.69415 0 0 0
31.89448 867.26074 0 0 0
31.90328 866.27789 0 0 0
31.91209 866.04413 0 0 0
31.92089 867.12927 0 0 0
31.92969 866.9469 0 0 0
31.93849 866.90674 0 0 0
31.94729 868.85333 0 0 0
31.95610 870.58734 0 0 0
31.96490 875.69141 0 0 0
31.97370 878.6543 0 0 0
31.98250 874.78162 0 0 0
31.99130 871.0094 0 0 0
32.00011 869.18158 0 0 0
32.00891 872.25128 0 0 0
32.01771 869.82709 0 0 0
32.02651 871.74512 0 0 0
32.03532 873.10327 0 0 0
32.04412 864.9718 0 0 0
32.05292 867.15582 0 0 0
32.06172 873.94537 0 0 0
32.07052 866.6983 0 0 0
32.07933 860.40875 0 0 0
32.08813 862.26447 0 0 0
32.09693 863.76575 0 0 0
32.10573 856.94537 0 0 0
32.11454 853.64142 0 0 0
32.12334 857.06146 0 0 0
32.13214 855.43188 0 0 0
32.14094 853.7074 0 0 0
32.14974 853.50867 0 0 0
32.15855 853.52795 0 0 0
32.16735 854.92578 0 0 0
32.17615 851.50092 0 0 0
32.18495 846.28455 0 0 0
32.19375 838.63165 0 0 0
32.20256 841.53015 0 0 0
32.21136 849.11084 0 0 0
32.22016 843.29987 0 0 0
32.22896 844.65802 0 0 0
32.23776 849.98706 0 0 0
32.24657 846.05682 0 0 0
32.25537 846.76892 0 0 0
32.26417 844.74207 0 0 0
32.27297 842.36542 0 0 0
32.28178 837.58606 0 0 0
32.29058 833.88806 0 0 0
32.29938 831.4209 0 0 0
32.30818 835.52411 0 0 0
32.31698 832.18018 0 0 0
32.32579 829.78882 0 0 0
32.33459 838.64423 0 0 0
32.34339 839.28479 0 0 0
32.35219 835.47174 0 0 0
32.36099 834.52667 0 0 0
32.36980 839.27625 0 0 0
32.37860 844.7663 0 0 0
32.38740 846 0 0 0
32.39620 837.78192 0 0 0
32.40500 834.91705 0 0 0
32.41381 834.70056 0 0 0
32.42261 831.53656 0 0 0
32.43141 835.07648 0 0 0
32.44021 842.01422 0 0 0
32.44902 843.44653 0 0 0
32.45782 846.38531 0 0 0
32.46662 836.99274 0 0 0
32.47542 829.85815 0 0 0
32.48422 832.37732 0 0 0
32.49303 830.18604 0 0 0
32.50183 829.28857 0 0 0
32.51063 830.91144 0 0 0
32.51943 825.14569 0 0 0
32.52823 823.47888 0 0 0
32.53704 831.05591 0 0 0
32.54584 824.32397 0 0 0
32.55464 819.34662 0 0 0
32.56344 817.81659 0 0 0
32.57225 813.16791 0 0 0
32.58105 815.03662 0 0 0
32.58985 812.52625 0 0 0
32.59865 806.24347 0 0 0
32.60745 805.38947 0 0 0
32.61626 803.80121 0 0 0
32.62506 799.93488 0 0 0
32.63386 793.91986 0 0 0
32.64266 794.87842 0 0 0
32.65146 794.54431 0 0 0
32.66027 789.46613 0 0 0
32.66907 784.78888 0 0 0
32.67787 776.13165 0 0 0
32.68667 767.26758 0 0 0
32.69547 767.08051 0 0 0
32.70428 777.461 0 0 0
32.71308 776.70026 0 0 0
32.72188 782.10156 0 0 0
32.73068 775.00696 0 0 0
32.73949 744.91418 0 0 0
32.74829 721.98706 0 0 0
32.75709 718.90894 0 0 0
32.76589 709.91357 0 0 0
32.77469 675.1778 0 0 0
32.78350 659.39307 0 0 0
32.79230 626.74225 0 0 0
32.80110 585.15503 0 0 0
32.80990 560.28253 0 0 0
32.81870 493.66531 0 0 0
32.82751 407.99606 0 0 0
32.83631 273.93311 0 0 0
32.84511 183.63116 0 0 0
32.85391 181.17621 0 0 0
32.86271 185.28017 0 0 0
32.87152 194.69733 0 0 0
32.88032 194.28046 0 0 0
32.88912 193.69464 0 0 0
32.89792 192.91364 0 0 0
32.90673 185.10828 0 0 0
32.91553 184.09119 0 0 0
32.92433 190.19211 0 0 0
32.93313 193.31207 0 0 0
32.94193 199.12794 0 0 0
32.95074 195.00819 0 0 0
32.95954 185.2867 0 0 0
32.96834 178.70163 0 0 0
32.97714 175.77158 0 0 0
32.98594 178.98654 0 0 0
32.99475 182.20764 0 0 0
33.00355 186.60899 0 0 0
33.01235 188.37819 0 0 0
33.02115 178.42737 0 0 0
33.02996 172.51778 0 0 0
33.03876 185.84283 0 0 0
33.04756 192.22038 0 0 0
33.05636 187.326 0 0 0
33.06516 186.86867 0 0 0
33.07397 193.48824 0 0 0
33.08277 196.20067 0 0 0
33.09157 193.08427 0 0 0
33.10037 196.84999 0 0 0
33.10917 194.30925 0 0 0
33.11798 192.32043 0 0 0
33.12678 189.42079 0 0 0
33.13558 186.24799 0 0 0
33.14438 188.84305 0 0 0
33.15318 190.70667 0 0 0
33.16199 192.58522 0 0 0
33.17079 201.09804 0 0 0
33.17959 212.02251 0 0 0
33.18839 210.12587 0 0 0
33.19720 202.68773 0 0 0
33.20600 199.66772 0 0 0
33.21480 186.21254 0 0 0
33.22360 182.52991 0 0 0
33.23240 183.13414 0 0 0
33.24121 187.47308 0 0 0
33.25001 187.69923 0 0 0
33.25881 185.80074 0 0 0
33.26761 179.33527 0 0 0
33.27641 180.56956 0 0 0
33.28522 199.44299 0 0 0
33.29402 214.85379 0 0 0
33.30282 199.38205 0 0 0
33.31162 181.0697 0 0 0
33.32042 173.62718 0 0 0
33.32923 177.86447 0 0 0
33.33803 191.95706 0 0 0
33.34683 194.42146 0 0 0
33.35563 186.08481 0 0 0
33.36444 191.19862 0 0 0
33.37324 200.69724 0 0 0
33.38204 193.79532 0 0 0
33.39084 188.27721 0 0 0
33.39964 186.19002 0 0 0
33.40845 195.93082 0 0 0
33.41725 202.92386 0 0 0
33.42605 209.08548 0 0 0
33.43485 201.94432 0 0 0
33.44365 192.78094 0 0 0
33.45246 197.58759 0 0 0
33.46126 199.80064 0 0 0
33.47006 191.65076 0 0 0
33.47886 187.91696 0 0 0
33.48766 194.64694 0 0 0
33.49647 202.91763 0 0 0
33.50527 206.93576 0 0 0
33.51407 202.9304 0 0 0
33.52287 198.57227 0 0 0
33.53168 200.85027 0 0 0
33.54048 206.24873 0 0 0
33.54928 215.58633 0 0 0
33.55808 215.80685 0 0 0
33.56688 193.84323 0 0 0
33.57569 183.99568 0 0 0
33.58449 194.03381 0 0 0
33.59329 194.96005 0 0 0
33.60209 192.3838 0 0 0
33.61089 192.04538 0 0 0
33.61970 190.26173 0 0 0
33.62850 190.54587 0 0 0
33.63730 191.15814 0 0 0
33.64610 191.96077 0 0 0
33.65491 190.94189 0 0 0
33.66371 194.38696 0 0 0
33.67251 193.77339 0 0 0
33.68131 201.07108 0 0 0
33.69011 204.85957 0 0 0
33.69892 190.28082 0 0 0
33.70772 182.99397 0 0 0
33.71652 182.17117 0 0 0
33.72532 188.64412 0 0 0
33.73412 188.55374 0 0 0
33.74293 188.60394 0 0 0
33.75173 188.07758 0 0 0
33.76053 184.04968 0 0 0
33.76933 174.69011 0 0 0
33.77813 184.1102 0 0 0
33.78694 208.74794 0 0 0
33.79574 224.83966 0 0 0
33.80454 222.73499 0 0 0
33.81334 217.55861 0 0 0
33.82215 202.32649 0 0 0
33.83095 192.90225 0 0 0
33.83975 191.35023 0 0 0
33.84855 196.33424 0 0 0
33.85735 202.52318 0 0 0
33.86616 196.0631 0 0 0
33.87496 181.07921 0 0 0
33.88376 182.67125 0 0 0
33.89256 185.121 0 0 0
33.90136 176.9928 0 0 0
33.91017 176.98708 0 0 0
33.91897 180.88077 0 0 0
33.92777 190.72147 0 0 0
33.93657 194.91269 0 0 0
33.94537 197.13947 0 0 0
33.95418 201.73875 0 0 0
33.96298 194.79968 0 0 0
33.97178 186.54596 0 0 0
33.98058 177.36844 0 0 0
33.98939 172.2587 0 0 0
33.99819 177.89842 0 0 0
34.00699 192.49501 0 0 0
34.01579 194.93306 0 0 0
34.02459 195.52049 0 0 0
34.03340 203.36682 0 0 0
34.04220 206.50575 0 0 0
34.05100 208.25145 0 0 0
34.05980 208.2365 0 0 0
34.06860 204.0381 0 0 0
34.07741 206.27037 0 0 0
34.08621 204.65034 0 0 0
34.09501 203.13838 0 0 0
34.10381 208.29189 0 0 0
34.11262 208.96838 0 0 0
34.12142 211.56693 0 0 0
34.13022 207.44749 0 0 0
34.13902 208.74147 0 0 0
34.14782 212.608 0 0 0
34.15663 215.30508 0 0 0
34.16543 211.03694 0 0 0
34.17423 203.12189 0 0 0
34.18303 199.9368 0 0 0
34.19183 211.2352 0 0 0
34.20064 211.25829 0 0 0
34.20944 207.16861 0 0 0
34.21824 204.37561 0 0 0
34.22704 206.82164 0 0 0
34.23584 205.96025 0 0 0
34.24465 201.8819 0 0 0
34.25345 206.69485 0 0 0
34.26225 203.81596 0 0 0
34.27105 190.93929 0 0 0
34.27986 192.89958 0 0 0
34.28866 199.36597 0 0 0
34.29746 202.26329 0 0 0
34.30626 214.57805 0 0 0
34.31506 227.84785 0 0 0
34.32387 223.10829 0 0 0
34.33267 220.33783 0 0 0
34.34147 213.72655 0 0 0
34.35027 214.99461 0 0 0
34.35907 221.03384 0 0 0
34.36788 217.60777 0 0 0
34.37668 213.01593 0 0 0
34.38548 210.49982 0 0 0
34.39428 207.71828 0 0 0
34.40308 202.82227 0 0 0
34.41189 197.02116 0 0 0
34.42069 194.37729 0 0 0
34.42949 192.64758 0 0 0
34.43829 194.25676 0 0 0
34.44710 199.24277 0 0 0
34.45590 198.00002 0 0 0
34.46470 204.2856 0 0 0
34.47350 213.13142 0 0 0
34.48230 211.79987 0 0 0
34.49111 207.87511 0 0 0
34.49991 208.82117 0 0 0
34.50871 209.87912 0 0 0
34.51751 219.99806 0 0 0
34.52631 221.11003 0 0 0
34.53512 218.84956 0 0 0
34.54392 218.54384 0 0 0
34.55272 210.94594 0 0 0
34.56152 200.17581 0 0 0
34.57033 200.9225 0 0 0
34.57913 201.55884 0 0 0
34.58793 203.27345 0 0 0
34.59673 195.53023 0 0 0
34.60553 183.00977 0 0 0
34.61434 183.74434 0 0 0
34.62314 190.22461 0 0 0
34.63194 192.70456 0 0 0
34.64074 206.37653 0 0 0
34.64954 212.68767 0 0 0
34.65835 221.08556 0 0 0
34.66715 214.46709 0 0 0
34.67595 190.37753 0 0 0
34.68475 180.10452 0 0 0
34.69355 181.93414 0 0 0
34.70236 193.17015 0 0 0
34.71116 205.0961 0 0 0
34.71996 204.59058 0 0 0
34.72876 203.47453 0 0 0
34.73757 200.05054 0 0 0
34.74637 199.22501 0 0 0
34.75517 205.02516 0 0 0
34.76397 208.4425 0 0 0
34.77277 221.18179 0 0 0
34.78158 227.64285 0 0 0
34.79038 217.99344 0 0 0
34.79918 212.43832 0 0 0
34.80798 217.60709 0 0 0
34.81678 217.345 0 0 0
34.82559 218.93205 0 0 0
34.83439 218.9176 0 0 0
34.84319 232.20586 0 0 0
34.85199 234.09937 0 0 0
34.86079 214.98363 0 0 0
34.86960 199.55379 0 0 0
34.87840 188.84981 0 0 0
34.88720 194.407 0 0 0
34.89600 214.63393 0 0 0
34.90481 218.24455 0 0 0
34.91361 218.31316 0 0 0
34.92241 216.24561 0 0 0
34.93121 208.85915 0 0 0
34.94001 210.83122 0 0 0
34.94882 213.21355 0 0 0
34.95762 210.26663 0 0 0
34.96642 208.30916 0 0 0
34.97522 207.86444 0 0 0
34.98402 209.91731 0 0 0
34.99283 208.26775 0 0 0
35.00163 207.74315 0 0 0
35.01043 202.72427 0 0 0
35.01923 192.91272 0 0 0
35.02804 188.00227 0 0 0
35.03684 185.77599 0 0 0
35.04564 193.46899 0 0 0
35.05444 201.71207 0 0 0
35.06324 207.11346 0 0 0
35.07205 208.82008 0 0 0
35.08085 207.03986 0 0 0
35.08965 218.62125 0 0 0
35.09845 235.50603 0 0 0
35.10725 238.97787 0 0 0
35.11606 221.31941 0 0 0
35.12486 215.39888 0 0 0
35.13366 215.48703 0 0 0
35.14246 218.62671 0 0 0
35.15126 220.31255 0 0 0
35.16007 213.29976 0 0 0
35.16887 203.93985 0 0 0
35.17767 206.71848 0 0 0
35.18647 201.85304 0 0 0
35.19528 190.60054 0 0 0
35.20408 187.12019 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_023rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031883'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T14:43|clau1_023rietveld||id09b
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T14:43
_pd_proc_info_datetime           2020-10-21T14:43
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     78
_refine_ls_goodness_of_fit_all   0.278
_refine_ls_shift/su_max          0.0079
_refine_ls_wR_factor_obs         0.00979
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   4.5713(5)
_cell_length_b                   11.4696(7)
_cell_length_c                   4.0070(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.792(4)
_cell_angle_gamma                90
_cell_volume                     209.358(15)
_exptl_crystal_density_diffrn    6.2768
_cell_measurement_temperature    293
_cell_measurement_pressure       2.991e7(5)
_diffrn_ambient_pressure         2.991e7(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2896(7) 0.08350(29) 0.0854(7) 1.000 Uiso 0.0163(16) 4
As2 As 0.3108(6) 0.3565(3) 0.0420(7) 1.000 Uiso 0.0163 4
O3 O 0.4764(19) 0.2187(3) 0.122(5) 1.000 Uiso 0.0163 4
O4 O 0.6510(21) 0.4249(12) 0.1600(14) 1.000 Uiso 0.0163 4
O5 O -0.0796(16) 0.1231(20) 0.1319(12) 1.000 Uiso 0.0163 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.7706(27) 1_555 1_555 yes
As1 O4 1.7710(27) 1_555 4_454 yes
As1 O5 1.7726(27) 1_555 1_555 yes
As2 O3 1.7698(27) 1_555 1_555 yes
As2 O4 1.7710(27) 1_555 1_555 yes
As2 O5 1.7729(27) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 105.1(9) 1_555 1_555 4_454 yes
O3 As1 O5 102.9(9) 1_555 1_555 1_555 yes
O4 As1 O5 81.3(3) 4_454 1_555 1_555 yes
O3 As2 O4 89.7(5) 1_555 1_555 1_555 yes
O3 As2 O5 97.9(12) 1_555 1_555 4_554 yes
O4 As2 O5 83.1(4) 1_555 1_555 4_554 yes
As1 O3 As2 124.8(4) 1_555 1_555 1_555 yes
As1 O4 As2 117.9(3) 4_555 1_555 1_555 yes
As1 O5 As2 118.5(4) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = -0.123(23); 0:0:C(4,4) = 0.207(20); 
    0:0:C(6,-2) = 0.066(25); 0:0:C(2,-2) = 0.026(16); 0:0:C(4,-4) = -0.186(19); 
    0:0:C(2,2) = 0.375(13); 0:0:C(4,0) = 0.045(19); 0:0:C(6,-6) = -0.158(26); 
    0:0:C(6,4) = -0.081(25); 0:0:C(4,2) = -0.015(18); 0:0:C(6,2) = 0.029(26); 
    0:0:C(6,-4) = 0.009(17); 0:0:C(6,0) = -0.238(26); 0:0:C(2,0) = -0.374(13); 
    0:0:C(4,-2) = 0.023(22); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    4.9(5)e3, -6.2(8)e2, 26(4), 3.8(4), -6(12), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.02172
_refine_ls_R_Fsqd_factor         0.03785
_pd_proc_ls_prof_R_factor        0.00640
_pd_proc_ls_prof_wR_factor       0.00978
_gsas_proc_ls_prof_R_B_factor    0.01025
_gsas_proc_ls_prof_wR_B_factor   0.01970
_pd_proc_ls_prof_wR_expected     0.03584
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 36 terms:
    739.5(8), 568.3(25), 246(9), -18520(16), 2.732(3)e4, 760270(20), 
    -1.701090(19)e6, -1.7960600(14)e7, 4.365050(3)e7, 2.52008875(9)e8, 
    -6.16616102(17)e8, -2.253956149(15)e9, 5.417623816(15)e9, 
    1.3699140890(16)e10, -3.1920693341(31)e10, -5.9211716996(13)e10, 
    1.3232117405(3)e11, 1.87561929225(10)e11, -3.97695635359(25)e11, 
    -4.43568516508(9)e11, 8.81828511978(10)e11, 7.90636157300(11)e11, 
    -1.452872671178(17)e12, -1.063728737919(15)e12, 1.77409040462(3)e12, 
    1.072921755561(17)e12, -1.58395027067(4)e12, -7.97705727907(17)e11, 
    1.00468485637(4)e12, 4.23594644540(13)e11, -4.28744516851(20)e11, 
    -1.51770630242(7)e11, 1.10362893038(16)e11, 3.2819870535(12)e10, 
    -1.294703744(7)e10, -3.229002626(30)e9, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             161
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              -3
_reflns_limit_l_max              3
_reflns_d_resolution_low         5.735
_reflns_d_resolution_high        1.112

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 95.524864 0 0 0
0.01320 103.02696 0 0 0
0.02201 104.31866 0 0 0
0.03081 103.2064 0 0 0
0.03961 104.65709 0 0 0
0.04841 106.20078 0 0 0
0.05721 108.35927 0 0 0
0.06602 105.78908 0 0 0
0.07482 104.25505 0 0 0
0.08362 104.83366 0 0 0
0.09242 105.2725 0 0 0
0.10122 105.23575 0 0 0
0.11003 105.45938 0 0 0
0.11883 106.82294 0 0 0
0.12763 107.92567 0 0 0
0.13643 106.56269 0 0 0
0.14523 104.04794 0 0 0
0.15404 103.05857 0 0 0
0.16284 103.57489 0 0 0
0.17164 103.94489 0 0 0
0.18044 103.18652 0 0 0
0.18925 102.73659 0 0 0
0.19805 102.63361 0 0 0
0.20685 103.27813 0 0 0
0.21565 103.23989 0 0 0
0.22445 103.2403 0 0 0
0.23326 103.61095 0 0 0
0.24206 103.83231 0 0 0
0.25086 104.97433 0 0 0
0.25966 107.03839 0 0 0
0.26846 108.58363 0 0 0
0.27727 109.39164 0 0 0
0.28607 109.14308 0 0 0
0.29487 109.71113 0 0 0
0.30367 110.26747 0 0 0
0.31248 112.48012 0 0 0
0.32128 113.54959 0 0 0
0.33008 112.60326 0 0 0
0.33888 112.14464 0 0 0
0.34768 110.9668 0 0 0
0.35649 109.81675 0 0 0
0.36529 110.06441 0 0 0
0.37409 110.88988 0 0 0
0.38289 111.13554 0 0 0
0.39169 110.79829 0 0 0
0.40050 109.61102 0 0 0
0.40930 109.97478 0 0 0
0.41810 110.23029 0 0 0
0.42690 109.32365 0 0 0
0.43570 108.6346 0 0 0
0.44451 107.96569 0 0 0
0.45331 108.02777 0 0 0
0.46211 107.98222 0 0 0
0.47091 108.55309 0 0 0
0.47972 107.71623 0 0 0
0.48852 107.73545 0 0 0
0.49732 107.60883 0 0 0
0.50612 108.55103 0 0 0
0.51492 108.9343 0 0 0
0.52373 109.90749 0 0 0
0.53253 110.7861 0 0 0
0.54133 112.13705 0 0 0
0.55013 111.45277 0 0 0
0.55893 110.59183 0 0 0
0.56774 109.37689 0 0 0
0.57654 109.32433 0 0 0
0.58534 109.77191 0 0 0
0.59414 109.71748 0 0 0
0.60295 109.34055 0 0 0
0.61175 108.53143 0 0 0
0.62055 108.86305 0 0 0
0.62935 108.57357 0 0 0
0.63815 109.49001 0 0 0
0.64696 109.62348 0 0 0
0.65576 109.86954 0 0 0
0.66456 109.60497 0 0 0
0.67336 109.76912 0 0 0
0.68216 109.57886 0 0 0
0.69097 109.29729 0 0 0
0.69977 109.03514 0 0 0
0.70857 109.87283 0 0 0
0.71737 110.25163 0 0 0
0.72617 111.06288 0 0 0
0.73498 110.88171 0 0 0
0.74378 110.19349 0 0 0
0.75258 110.30465 0 0 0
0.76138 111.42386 0 0 0
0.77019 110.89861 0 0 0
0.77899 110.36984 0 0 0
0.78779 110.46142 0 0 0
0.79659 111.1848 0 0 0
0.80539 111.72149 0 0 0
0.81420 112.93638 0 0 0
0.82300 114.4275 0 0 0
0.83180 114.78034 0 0 0
0.84060 114.55882 0 0 0
0.84940 114.42881 0 0 0
0.85821 114.33478 0 0 0
0.86701 115.73683 0 0 0
0.87581 116.27716 0 0 0
0.88461 116.19932 0 0 0
0.89342 117.56718 0 0 0
0.90222 119.51996 0 0 0
0.91102 121.33525 0 0 0
0.91982 121.83204 0 0 0
0.92862 125.42686 0 0 0
0.93743 128.08565 0 0 0
0.94623 129.53102 0 0 0
0.95503 129.83376 0 0 0
0.96383 127.09517 0 0 0
0.97263 127.07951 0 0 0
0.98144 128.39383 0 0 0
0.99024 131.44267 0 0 0
0.99904 131.78238 0 0 0
1.00784 139.90106 0 0 0
1.01664 145.08635 0 0 0
1.02545 149.67017 0 0 0
1.03425 157.64597 0 0 0
1.04305 165.2812 0 0 0
1.05185 172.72932 0 0 0
1.06066 177.61014 0 0 0
1.06946 187.67146 0 0 0
1.07826 193.2728 0 0 0
1.08706 199.76308 0 0 0
1.09586 205.8566 0 0 0
1.10467 211.48419 0 0 0
1.11347 218.7188 0 0 0
1.12227 223.81149 0 0 0
1.13107 228.08575 0 0 0
1.13987 232.20209 0 0 0
1.14868 236.0636 0 0 0
1.15748 240.24915 0 0 0
1.16628 242.72801 0 0 0
1.17508 245.20108 0 0 0
1.18389 246.03979 0 0 0
1.19269 248.50905 0 0 0
1.20149 250.16475 0 0 0
1.21029 251.73074 0 0 0
1.21909 254.53667 0 0 0
1.22790 256.76456 0 0 0
1.23670 258.4021 0 0 0
1.24550 260.34555 0 0 0
1.25430 263.39822 0 0 0
1.26310 264.72739 0 0 0
1.27191 265.77448 0 0 0
1.28071 266.94568 0 0 0
1.28951 267.06015 0 0 0
1.29831 267.17545 0 0 0
1.30711 269.60974 0 0 0
1.31592 272.81323 0 0 0
1.32472 274.83447 0 0 0
1.33352 276.49084 0 0 0
1.34232 278.39954 0 0 0
1.35113 279.91388 0 0 0
1.35993 280.67654 0 0 0
1.36873 282.37793 0 0 0
1.37753 284.19516 0 0 0
1.38633 284.81305 0 0 0
1.39514 286.14304 0 0 0
1.40394 286.50012 0 0 0
1.41274 287.01505 0 0 0
1.42154 288.14685 0 0 0
1.43034 289.57465 0 0 0
1.43915 290.32056 0 0 0
1.44795 291.39255 0 0 0
1.45675 292.95261 0 0 0
1.46555 293.6937 0 0 0
1.47436 295.26877 0 0 0
1.48316 295.89523 0 0 0
1.49196 297.18771 0 0 0
1.50076 297.586 0 0 0
1.50956 298.51682 0 0 0
1.51837 299.34109 0 0 0
1.52717 299.97122 0 0 0
1.53597 300.98529 0 0 0
1.54477 303.48959 0 0 0
1.55357 304.98334 0 0 0
1.56238 305.08078 0 0 0
1.57118 305.29025 0 0 0
1.57998 306.01364 0 0 0
1.58878 307.48218 0 0 0
1.59758 308.73911 0 0 0
1.60639 309.03799 0 0 0
1.61519 309.0657 0 0 0
1.62399 309.51132 0 0 0
1.63279 310.0639 0 0 0
1.64160 311.14758 0 0 0
1.65040 312.56467 0 0 0
1.65920 313.30786 0 0 0
1.66800 314.49881 0 0 0
1.67680 314.41873 0 0 0
1.68561 314.59756 0 0 0
1.69441 315.32129 0 0 0
1.70321 316.81543 0 0 0
1.71201 317.88406 0 0 0
1.72081 318.72656 0 0 0
1.72962 319.87112 0 0 0
1.73842 320.19235 0 0 0
1.74722 320.37738 0 0 0
1.75602 321.45901 0 0 0
1.76483 323.54318 0 0 0
1.77363 324.16171 0 0 0
1.78243 324.44714 0 0 0
1.79123 324.90292 0 0 0
1.80003 325.08588 0 0 0
1.80884 325.69034 0 0 0
1.81764 327.41687 0 0 0
1.82644 327.82498 0 0 0
1.83524 328.26373 0 0 0
1.84404 329.25345 0 0 0
1.85285 330.81018 0 0 0
1.86165 330.62262 0 0 0
1.87045 330.48642 0 0 0
1.87925 331.44574 0 0 0
1.88805 331.78815 0 0 0
1.89686 331.94498 0 0 0
1.90566 332.62616 0 0 0
1.91446 333.50967 0 0 0
1.92326 334.51407 0 0 0
1.93207 335.02515 0 0 0
1.94087 335.35684 0 0 0
1.94967 336.43945 0 0 0
1.95847 337.17639 0 0 0
1.96727 337.95941 0 0 0
1.97608 338.75165 0 0 0
1.98488 339.68613 0 0 0
1.99368 339.61032 0 0 0
2.00248 339.80954 0 0 0
2.01128 340.24799 0 0 0
2.02009 340.93552 0 0 0
2.02889 341.12247 0 0 0
2.03769 341.46515 0 0 0
2.04649 342.71115 0 0 0
2.05530 343.66068 0 0 0
2.06410 344.45764 0 0 0
2.07290 344.90186 0 0 0
2.08170 344.47443 0 0 0
2.09050 344.92087 0 0 0
2.09931 345.13376 0 0 0
2.10811 345.63498 0 0 0
2.11691 346.93729 0 0 0
2.12571 347.58231 0 0 0
2.13451 347.87976 0 0 0
2.14332 348.14581 0 0 0
2.15212 349.27002 0 0 0
2.16092 349.55865 0 0 0
2.16972 349.64499 0 0 0
2.17852 350.25623 0 0 0
2.18733 350.20798 0 0 0
2.19613 350.34137 0 0 0
2.20493 351.8089 0 0 0
2.21373 353.2056 0 0 0
2.22254 353.92175 0 0 0
2.23134 355.38147 0 0 0
2.24014 355.77161 0 0 0
2.24894 355.29749 0 0 0
2.25774 354.63751 0 0 0
2.26655 354.51642 351.858512 351.709848 0.00282074
2.27535 354.59735 354.25034 354.101129 0.0028201
2.28415 354.68539 356.0666 355.916837 0.0028194
2.29295 356.02448 357.421347 357.271029 0.0028088
2.30175 357.776 358.411699 358.260821 0.00279504
2.31056 359.3981 359.118486 358.967045 0.00278243
2.31936 360.01456 359.611811 359.459803 0.00277767
2.32816 359.91299 359.950405 359.797826 0.00277845
2.33696 359.15991 360.181613 360.028459 0.00278428
2.34576 360.32541 360.345012 360.191278 0.00277527
2.35457 360.75537 360.472215 360.317898 0.00277196
2.36337 361.79987 360.589407 360.434503 0.00276396
2.37217 361.93927 360.715399 360.559904 0.00276289
2.38097 361.99527 360.865825 360.709734 0.00276247
2.38978 361.66275 361.050506 360.893815 0.00276501
2.39858 362.73941 361.276788 361.119493 0.0027568
2.40738 362.8349 361.549114 361.39121 0.00275607
2.41618 362.94998 361.869389 361.710871 0.0027552
2.42498 362.53671 362.237509 362.078373 0.00275834
2.43379 362.60968 362.664633 362.491429 0.00275779
2.44259 363.56699 363.131735 362.948002 0.00275052
2.45139 363.99927 363.628077 363.443656 0.00274726
2.46019 364.41443 364.158893 363.97378 0.00274413
2.46899 365.18341 364.71972 364.533909 0.00273835
2.47780 365.70837 365.304666 365.118152 0.00273442
2.48660 365.87363 365.90831 365.721087 0.00273318
2.49540 365.96039 366.52615 366.338214 0.00273254
2.50420 366.39862 367.151996 366.963341 0.00272927
2.51301 366.67465 367.781305 367.591925 0.00272721
2.52181 368.06076 368.409152 368.219043 0.00271694
2.53061 368.75256 369.031704 368.84086 0.00271185
2.53941 368.51892 369.643989 369.452404 0.00271356
2.54821 369.22687 370.243088 370.050756 0.00270836
2.55702 369.73099 370.825431 370.632347 0.00270467
2.56582 369.75076 371.388915 371.195072 0.00270452
2.57462 369.74228 371.930569 371.735963 0.00270459
2.58342 370.0878 372.448745 372.253368 0.00270206
2.59222 370.5296 372.942129 372.745975 0.00269884
2.60103 371.64774 373.409337 373.2124 0.00269072
2.60983 372.09613 373.850261 373.652535 0.00268748
2.61863 372.591 374.264339 374.065818 0.00268391
2.62743 372.52451 374.651184 374.45186 0.00268439
2.63624 373.16635 375.011926 374.811794 0.00267977
2.64504 373.74802 375.346293 375.145345 0.0026756
2.65384 374.19019 375.655797 375.454026 0.00267244
2.66264 374.95172 375.941258 375.738658 0.00266701
2.67144 375.45847 376.204177 376.000741 0.00266341
2.68025 375.41864 376.446597 376.241534 0.00266369
2.68905 374.84552 376.668462 376.462546 0.00266777
2.69785 374.37186 376.872409 376.665633 0.00267114
2.70665 375.51782 377.060178 376.852533 0.00266299
2.71545 376.78601 377.233522 377.025002 0.00265403
2.72426 376.70309 377.394322 377.184918 0.00265461
2.73306 376.54623 377.54464 377.334345 0.00265572
2.74186 377.46298 377.68627 377.475076 0.00264927
2.75066 377.9093 377.830875 377.608948 0.00264614
2.75946 377.77411 377.960727 377.737861 0.00264708
2.76827 377.65198 378.087673 377.863859 0.00264794
2.77707 378.62003 378.212938 377.988168 0.00264117
2.78587 378.9888 378.338555 378.112819 0.0026386
2.79467 378.66968 378.466227 378.239517 0.00264082
2.80348 377.82925 378.597174 378.36948 0.0026467
2.81228 377.98422 378.740851 378.504187 0.00264561
2.82108 379.03488 378.882559 378.644874 0.00263828
2.82988 379.82309 379.031511 378.792795 0.0026328
2.83868 380.20651 379.18889 378.949133 0.00263015
2.84749 381.84589 379.355492 379.114683 0.00261886
2.85629 382.2814 379.532037 379.290166 0.00261587
2.86509 382.13654 379.71948 379.476536 0.00261687
2.87389 381.80795 379.918582 379.674554 0.00261912
2.88269 383.08984 380.129187 379.884065 0.00261035
2.89150 383.21378 380.352329 380.1061 0.00260951
2.90030 383.33508 380.587874 380.340527 0.00260868
2.90910 382.84625 380.836225 380.587749 0.00261201
2.91790 384.16211 381.09743 380.847812 0.00260307
2.92670 384.33566 381.376842 381.120386 0.00260189
2.93551 383.93573 381.663374 381.405738 0.0026046
2.94431 384.39246 381.962096 381.703267 0.00260151
2.95311 386.08588 382.273074 382.013039 0.0025901
2.96191 386.76517 382.595579 382.334325 0.00258555
2.97072 386.32144 382.929455 382.666968 0.00258852
2.97952 386.14703 383.27409 383.010355 0.00258969
2.98832 385.7905 383.628915 383.363918 0.00259208
2.99712 386.17276 383.993267 383.726993 0.00258951
3.00592 386.86331 384.366535 384.098969 0.00258489
3.01473 387.79614 384.74805 384.479176 0.00257867
3.02353 387.84021 385.136966 384.866768 0.00257838
3.03233 387.21118 385.532711 385.261174 0.00258257
3.04113 387.45612 385.934261 385.661367 0.00258094
3.04993 388.47751 386.341063 386.066795 0.00257415
3.05874 389.74887 386.752239 386.47658 0.00256575
3.06754 389.25916 387.166815 386.889747 0.00256898
3.07634 388.75668 387.584263 387.305767 0.0025723
3.08514 388.91977 388.003598 387.723655 0.00257122
3.09395 389.19122 388.423993 388.142583 0.00256943
3.10275 389.26089 388.844805 388.561909 0.00256897
3.11155 389.86374 389.265241 388.980837 0.002565
3.12035 390.2139 389.684571 389.398639 0.0025627
3.12915 390.78058 390.101923 389.814441 0.00255898
3.13796 390.96097 390.51675 390.227695 0.0025578
3.14676 391.16638 390.928413 390.637762 0.00255646
3.15556 390.81174 391.336283 391.044012 0.00255878
3.16436 391.16205 391.739684 391.445769 0.00255649
3.17316 391.12708 392.138139 391.842554 0.00255671
3.18197 391.77936 392.531106 392.233827 0.00255246
3.19077 392.63968 392.918091 392.61909 0.00254686
3.19957 393.78915 393.298742 392.997991 0.00253943
3.20837 394.01306 393.672619 393.37009 0.00253799
3.21717 393.28979 394.03938 393.735043 0.00254265
3.22598 392.50201 394.398687 394.092513 0.00254776
3.23478 392.79697 394.750328 394.442284 0.00254584
3.24358 392.8215 395.095298 394.784091 0.00254569
3.25238 393.13245 395.430907 395.117761 0.00254367
3.26119 393.81033 395.758289 395.443171 0.00253929
3.26999 394.10291 396.07738 395.760253 0.00253741
3.27879 394.62622 396.388108 396.068936 0.00253404
3.28759 394.8515 396.690428 396.369171 0.0025326
3.29639 395.017 396.984374 396.660994 0.00253154
3.30520 395.06451 397.269994 396.944448 0.00253123
3.31400 394.75833 397.547377 397.219622 0.0025332
3.32280 395.11465 397.816714 397.486707 0.00253091
3.33160 395.4292 398.07804 397.745733 0.0025289
3.34040 396.28912 398.331625 397.996971 0.00252341
3.34921 396.19492 398.577689 398.240638 0.00252401
3.35801 396.14459 398.816447 398.476947 0.00252433
3.36681 396.37723 399.048122 398.706118 0.00252285
3.37561 396.37943 399.273057 398.928493 0.00252284
3.38442 397.14319 399.491567 399.144385 0.00251798
3.39322 397.71548 399.70396 399.354099 0.00251436
3.40202 397.58987 399.910541 399.557936 0.00251515
3.41082 398.21902 400.111729 399.756315 0.00251118
3.41962 398.91559 400.30804 399.949562 0.0025068
3.42843 399.23441 400.499478 400.138048 0.00250479
3.43723 399.45514 400.686637 400.322179 0.00250341
3.44603 400.07477 400.869872 400.502306 0.00249953
3.45483 400.37851 401.04965 400.678892 0.00249764
3.46363 400.6557 401.228029 400.852223 0.00249591
3.47244 400.58524 401.401986 401.022806 0.00249635
3.48124 400.9762 401.573627 401.190977 0.00249391
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33.75173 186.95335 0 0 0
33.76053 183.25893 0 0 0
33.76933 197.16681 0 0 0
33.77813 207.45911 0 0 0
33.78694 210.26794 0 0 0
33.79574 202.97542 0 0 0
33.80454 191.86653 0 0 0
33.81334 186.27484 0 0 0
33.82215 191.49051 0 0 0
33.83095 199.80992 0 0 0
33.83975 209.96185 0 0 0
33.84855 213.45628 0 0 0
33.85735 211.91589 0 0 0
33.86616 194.99486 0 0 0
33.87496 188.15558 0 0 0
33.88376 188.47981 0 0 0
33.89256 194.82686 0 0 0
33.90136 202.63655 0 0 0
33.91017 196.32149 0 0 0
33.91897 185.94612 0 0 0
33.92777 183.41042 0 0 0
33.93657 185.61337 0 0 0
33.94537 194.16289 0 0 0
33.95418 196.46211 0 0 0
33.96298 202.43575 0 0 0
33.97178 210.35582 0 0 0
33.98058 202.38956 0 0 0
33.98939 195.45085 0 0 0
33.99819 192.49713 0 0 0
34.00699 188.05287 0 0 0
34.01579 192.12741 0 0 0
34.02459 195.81573 0 0 0
34.03340 196.96991 0 0 0
34.04220 194.03546 0 0 0
34.05100 194.31868 0 0 0
34.05980 199.53549 0 0 0
34.06860 204.71039 0 0 0
34.07741 204.12154 0 0 0
34.08621 206.74263 0 0 0
34.09501 213.89101 0 0 0
34.10381 202.23268 0 0 0
34.11262 187.54031 0 0 0
34.12142 178.73334 0 0 0
34.13022 180.57169 0 0 0
34.13902 192.80644 0 0 0
34.14782 193.66013 0 0 0
34.15663 205.33585 0 0 0
34.16543 207.87503 0 0 0
34.17423 195.79424 0 0 0
34.18303 189.42387 0 0 0
34.19183 192.06566 0 0 0
34.20064 199.08926 0 0 0
34.20944 204.67491 0 0 0
34.21824 211.73123 0 0 0
34.22704 211.48395 0 0 0
34.23584 204.18033 0 0 0
34.24465 193.48401 0 0 0
34.25345 182.8327 0 0 0
34.26225 183.89091 0 0 0
34.27105 192.00761 0 0 0
34.27986 209.3694 0 0 0
34.28866 209.96667 0 0 0
34.29746 200.92477 0 0 0
34.30626 208.4975 0 0 0
34.31506 204.22383 0 0 0
34.32387 200.26721 0 0 0
34.33267 199.59552 0 0 0
34.34147 202.1288 0 0 0
34.35027 203.74908 0 0 0
34.35907 198.72467 0 0 0
34.36788 193.47061 0 0 0
34.37668 189.87607 0 0 0
34.38548 190.65582 0 0 0
34.39428 198.8006 0 0 0
34.40308 203.91165 0 0 0
34.41189 203.01479 0 0 0
34.42069 192.94543 0 0 0
34.42949 190.43655 0 0 0
34.43829 203.40422 0 0 0
34.44710 215.78629 0 0 0
34.45590 212.72339 0 0 0
34.46470 199.10956 0 0 0
34.47350 195.88515 0 0 0
34.48230 197.4379 0 0 0
34.49111 201.31123 0 0 0
34.49991 211.44731 0 0 0
34.50871 216.61969 0 0 0
34.51751 218.06955 0 0 0
34.52631 208.25323 0 0 0
34.53512 207.1899 0 0 0
34.54392 212.54012 0 0 0
34.55272 214.36192 0 0 0
34.56152 212.64371 0 0 0
34.57033 214.98157 0 0 0
34.57913 215.18159 0 0 0
34.58793 207.06891 0 0 0
34.59673 198.97571 0 0 0
34.60553 195.77441 0 0 0
34.61434 193.0289 0 0 0
34.62314 198.46378 0 0 0
34.63194 201.95906 0 0 0
34.64074 198.45401 0 0 0
34.64954 197.48047 0 0 0
34.65835 202.99162 0 0 0
34.66715 203.51886 0 0 0
34.67595 196.58788 0 0 0
34.68475 199.2618 0 0 0
34.69355 210.79553 0 0 0
34.70236 221.38554 0 0 0
34.71116 219.93289 0 0 0
34.71996 219.33305 0 0 0
34.72876 214.13214 0 0 0
34.73757 186.79074 0 0 0
34.74637 172.6716 0 0 0
34.75517 184.83305 0 0 0
34.76397 190.68495 0 0 0
34.77277 191.76317 0 0 0
34.78158 203.6133 0 0 0
34.79038 214.10388 0 0 0
34.79918 203.98979 0 0 0
34.80798 192.29996 0 0 0
34.81678 199.2977 0 0 0
34.82559 214.67528 0 0 0
34.83439 213.23004 0 0 0
34.84319 195.78632 0 0 0
34.85199 197.67174 0 0 0
34.86079 200.13042 0 0 0
34.86960 197.0208 0 0 0
34.87840 199.06169 0 0 0
34.88720 202.76657 0 0 0
34.89600 222.01871 0 0 0
34.90481 230.51768 0 0 0
34.91361 232.95673 0 0 0
34.92241 223.46333 0 0 0
34.93121 214.15761 0 0 0
34.94001 219.41507 0 0 0
34.94882 222.45355 0 0 0
34.95762 217.22035 0 0 0
34.96642 210.47404 0 0 0
34.97522 203.13741 0 0 0
34.98402 196.84781 0 0 0
34.99283 200.25604 0 0 0
35.00163 205.62408 0 0 0
35.01043 208.59055 0 0 0
35.01923 209.67601 0 0 0
35.02804 211.84383 0 0 0
35.03684 210.75725 0 0 0
35.04564 206.87979 0 0 0
35.05444 198.06523 0 0 0
35.06324 205.90271 0 0 0
35.07205 212.43581 0 0 0
35.08085 213.5907 0 0 0
35.08965 213.75685 0 0 0
35.09845 223.19142 0 0 0
35.10725 226.82002 0 0 0
35.11606 226.2093 0 0 0
35.12486 224.94536 0 0 0
35.13366 221.64099 0 0 0
35.14246 214.96097 0 0 0
35.15126 218.21695 0 0 0
35.16007 214.92023 0 0 0
35.16887 216.53397 0 0 0
35.17767 218.36627 0 0 0
35.18647 209.80695 0 0 0
35.19528 207.10396 0 0 0
35.20408 208.38385 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_029rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031889'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T15:18|clau1_029rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T15:18
_pd_proc_info_datetime           2020-10-21T15:18
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     62
_refine_ls_goodness_of_fit_all   0.279
_refine_ls_shift/su_max          0.0007
_refine_ls_wR_factor_obs         0.00982
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   5.07859(27)
_cell_length_b                   12.4595(4)
_cell_length_c                   4.41318(20)
_cell_angle_alpha                90
_cell_angle_beta                 94.5756(23)
_cell_angle_gamma                90
_cell_volume                     278.360(11)
_exptl_crystal_density_diffrn    4.7208
_cell_measurement_temperature    293
_cell_measurement_pressure       3.55e6(5)
_diffrn_ambient_pressure         3.55e6(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2722(8) 0.09360(23) 0.0456(6) 1.000 Uiso 0.0061(14) 4
As2 As 0.3459(6) 0.35536(28) 0.0090(6) 1.000 Uiso 0.0061 4
O3 O 0.4274(20) 0.2204(3) 0.099(3) 1.000 Uiso 0.0061 4
O4 O 0.6504(16) 0.4098(11) 0.1592(11) 1.000 Uiso 0.0061 4
O5 O -0.0517(14) 0.1248(17) 0.1384(12) 1.000 Uiso 0.0061 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.7725(27) 1_555 1_555 yes
As1 O4 1.7678(27) 1_555 4_454 yes
As1 O5 1.7694(27) 1_555 1_555 yes
As2 O3 1.7701(27) 1_555 1_555 yes
As2 O4 1.7685(27) 1_555 1_555 yes
As2 O5 1.7731(27) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 105.5(7) 1_555 1_555 4_454 yes
O3 As1 O5 100.7(8) 1_555 1_555 1_555 yes
O4 As1 O5 88.2(3) 4_454 1_555 1_555 yes
O3 As2 O4 95.6(5) 1_555 1_555 1_555 yes
O3 As2 O5 105.1(10) 1_555 1_555 4_554 yes
O4 As2 O5 88.8(4) 1_555 1_555 4_554 yes
As1 O3 As2 136.3(5) 1_555 1_555 1_555 yes
As1 O4 As2 125.5(4) 4_555 1_555 1_555 yes
As1 O5 As2 126.2(4) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = -0.085(18); 0:0:C(4,4) = 0.095(22); 
    0:0:C(6,-2) = 0.091(23); 0:0:C(2,-2) = -0.012(11); 0:0:C(4,-4) = -0.029(18); 
    0:0:C(2,2) = 0.505(13); 0:0:C(4,0) = -0.312(17); 0:0:C(6,-6) = -0.221(23); 
    0:0:C(6,4) = -0.054(22); 0:0:C(4,2) = -0.130(18); 0:0:C(6,2) = -0.196(21); 
    0:0:C(6,-4) = 0.153(19); 0:0:C(6,0) = -0.078(22); 0:0:C(2,0) = -0.118(12); 
    0:0:C(4,-2) = -0.113(15); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    1.09(10)e3, -210(16), 11.1(8), 1.76(29), 34(4), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.03257
_refine_ls_R_Fsqd_factor         0.05251
_pd_proc_ls_prof_R_factor        0.00600
_pd_proc_ls_prof_wR_factor       0.00981
_gsas_proc_ls_prof_R_B_factor    0.01157
_gsas_proc_ls_prof_wR_B_factor   0.02416
_pd_proc_ls_prof_wR_expected     0.03573
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 20 terms:
    764.1(6), 297(4), 569(16), 4.26(6)e3, -1.557(11)e4, -5.710(30)e4, 
    1.5029(25)e5, 3.315(5)e5, -7.2673(9)e5, -1.05190(7)e6, 1.97033(22)e6, 
    1.9913(5)e6, -3.14721(7)e6, -2.31231(26)e6, 2.94678(20)e6, 
    1.6149(3)e6, -1.49795(23)e6, -6.219(5)e5, 3.1940(23)e5, 1.013(5)e5, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             233
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              11
_reflns_limit_l_min              -4
_reflns_limit_l_max              4
_reflns_d_resolution_low         6.230
_reflns_d_resolution_high        1.074

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 100.75845 0 0 0
0.01321 110.62768 0 0 0
0.02202 109.40588 0 0 0
0.03083 109.69585 0 0 0
0.03963 110.99357 0 0 0
0.04844 110.91217 0 0 0
0.05725 107.62251 0 0 0
0.06605 106.5927 0 0 0
0.07486 107.58067 0 0 0
0.08367 108.31599 0 0 0
0.09248 108.42114 0 0 0
0.10128 106.03639 0 0 0
0.11009 107.02193 0 0 0
0.11890 107.33437 0 0 0
0.12770 106.86934 0 0 0
0.13651 107.37309 0 0 0
0.14532 107.54374 0 0 0
0.15413 107.28796 0 0 0
0.16293 106.91314 0 0 0
0.17174 106.59943 0 0 0
0.18055 106.10571 0 0 0
0.18935 105.31667 0 0 0
0.19816 103.71181 0 0 0
0.20697 104.49519 0 0 0
0.21578 105.45851 0 0 0
0.22458 106.37366 0 0 0
0.23339 107.92869 0 0 0
0.24220 109.30499 0 0 0
0.25100 110.10573 0 0 0
0.25981 109.63831 0 0 0
0.26862 109.33415 0 0 0
0.27743 109.09738 0 0 0
0.28623 109.96307 0 0 0
0.29504 110.36289 0 0 0
0.30385 110.43073 0 0 0
0.31265 110.31303 0 0 0
0.32146 109.70024 0 0 0
0.33027 108.73019 0 0 0
0.33908 108.15937 0 0 0
0.34788 108.45841 0 0 0
0.35669 107.88749 0 0 0
0.36550 109.00582 0 0 0
0.37430 110.13367 0 0 0
0.38311 110.66382 0 0 0
0.39192 109.92699 0 0 0
0.40073 110.39819 0 0 0
0.40953 110.60381 0 0 0
0.41834 111.22238 0 0 0
0.42715 112.22823 0 0 0
0.43595 112.60011 0 0 0
0.44476 111.07389 0 0 0
0.45357 109.72212 0 0 0
0.46238 108.3295 0 0 0
0.47118 108.33279 0 0 0
0.47999 108.56266 0 0 0
0.48880 109.01538 0 0 0
0.49760 109.24879 0 0 0
0.50641 109.83434 0 0 0
0.51522 109.28172 0 0 0
0.52403 109.19344 0 0 0
0.53283 108.37974 0 0 0
0.54164 107.86329 0 0 0
0.55045 108.06152 0 0 0
0.55926 108.59525 0 0 0
0.56806 108.74227 0 0 0
0.57687 108.7486 0 0 0
0.58568 108.42285 0 0 0
0.59448 108.23148 0 0 0
0.60329 107.73553 0 0 0
0.61210 107.06027 0 0 0
0.62091 107.55668 0 0 0
0.62971 108.36401 0 0 0
0.63852 108.75269 0 0 0
0.64733 109.65694 0 0 0
0.65613 110.78925 0 0 0
0.66494 111.24673 0 0 0
0.67375 111.19603 0 0 0
0.68256 110.66197 0 0 0
0.69136 110.83573 0 0 0
0.70017 111.63578 0 0 0
0.70898 111.56534 0 0 0
0.71778 110.90141 0 0 0
0.72659 110.20465 0 0 0
0.73540 109.43844 0 0 0
0.74421 109.4985 0 0 0
0.75301 109.94555 0 0 0
0.76182 110.23193 0 0 0
0.77063 110.87274 0 0 0
0.77943 111.67504 0 0 0
0.78824 111.69198 0 0 0
0.79705 111.07571 0 0 0
0.80586 111.11874 0 0 0
0.81466 110.88461 0 0 0
0.82347 112.46339 0 0 0
0.83228 113.77583 0 0 0
0.84108 114.59903 0 0 0
0.84989 115.62339 0 0 0
0.85870 115.34979 0 0 0
0.86751 115.69702 0 0 0
0.87631 116.03985 0 0 0
0.88512 117.0688 0 0 0
0.89393 118.39039 0 0 0
0.90273 119.17799 0 0 0
0.91154 120.29529 0 0 0
0.92035 121.91985 0 0 0
0.92916 121.56551 0 0 0
0.93796 121.49149 0 0 0
0.94677 120.31722 0 0 0
0.95558 119.39126 0 0 0
0.96438 117.4484 0 0 0
0.97319 118.61462 0 0 0
0.98200 120.63895 0 0 0
0.99081 123.84518 0 0 0
0.99961 125.931 0 0 0
1.00842 128.74002 0 0 0
1.01723 135.41801 0 0 0
1.02604 138.17719 0 0 0
1.03484 145.31287 0 0 0
1.04365 155.64018 0 0 0
1.05246 168.62816 0 0 0
1.06126 173.51508 0 0 0
1.07007 183.24454 0 0 0
1.07888 188.02678 0 0 0
1.08769 192.70276 0 0 0
1.09649 198.8213 0 0 0
1.10530 206.37006 0 0 0
1.11411 215.25081 0 0 0
1.12291 221.61661 0 0 0
1.13172 226.93608 0 0 0
1.14053 229.89061 0 0 0
1.14934 233.21228 0 0 0
1.15814 237.34462 0 0 0
1.16695 239.93504 0 0 0
1.17576 241.33112 0 0 0
1.18456 242.92418 0 0 0
1.19337 246.54175 0 0 0
1.20218 249.16672 0 0 0
1.21099 250.21651 0 0 0
1.21979 252.69705 0 0 0
1.22860 255.16264 0 0 0
1.23741 257.82544 0 0 0
1.24621 259.09204 0 0 0
1.25502 260.73001 0 0 0
1.26383 263.03229 0 0 0
1.27264 266.51035 0 0 0
1.28144 268.14215 0 0 0
1.29025 270.11221 0 0 0
1.29906 271.414 0 0 0
1.30786 272.74707 0 0 0
1.31667 272.43729 0 0 0
1.32548 273.55313 0 0 0
1.33429 276.11404 0 0 0
1.34309 278.5903 0 0 0
1.35190 278.97681 0 0 0
1.36071 279.93207 0 0 0
1.36951 281.01053 0 0 0
1.37832 282.75214 0 0 0
1.38713 283.86115 0 0 0
1.39594 285.32477 0 0 0
1.40474 286.18869 0 0 0
1.41355 287.10849 0 0 0
1.42236 288.06326 0 0 0
1.43116 289.8877 0 0 0
1.43997 291.67068 0 0 0
1.44878 292.9064 0 0 0
1.45759 293.76559 0 0 0
1.46639 294.41879 0 0 0
1.47520 296.59479 0 0 0
1.48401 297.81161 0 0 0
1.49281 299.72321 0 0 0
1.50162 300.18961 0 0 0
1.51043 300.66223 0 0 0
1.51924 302.28802 0 0 0
1.52804 303.9614 0 0 0
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_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_019rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031879'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T13:57|clau1_019rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T13:57
_pd_proc_info_datetime           2020-10-21T13:57
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     57
_refine_ls_goodness_of_fit_all   0.390
_refine_ls_shift/su_max          0.0014
_refine_ls_wR_factor_obs         0.01360
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   4.6442(3)
_cell_length_b                   11.6134(4)
_cell_length_c                   4.07822(22)
_cell_angle_alpha                90
_cell_angle_beta                 94.7902(27)
_cell_angle_gamma                90
_cell_volume                     219.188(9)
_exptl_crystal_density_diffrn    5.9953
_cell_measurement_temperature    293
_cell_measurement_pressure       2.276e7(5)
_diffrn_ambient_pressure         2.276e7(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2825(7) 0.08471(22) 0.0748(6) 1.000 Uiso 0.0079(12) 4
As2 As 0.3174(5) 0.35722(27) 0.0292(6) 1.000 Uiso 0.0079 4
O3 O 0.4602(17) 0.2186(3) 0.100(3) 1.000 Uiso 0.0079 4
O4 O 0.6514(18) 0.4239(10) 0.1564(14) 1.000 Uiso 0.0079 4
O5 O -0.0801(15) 0.1221(15) 0.1234(13) 1.000 Uiso 0.0079 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.759(4) 1_555 1_555 yes
As1 O4 1.766(4) 1_555 4_454 yes
As1 O5 1.766(4) 1_555 1_555 yes
As2 O3 1.756(4) 1_555 1_555 yes
As2 O4 1.772(4) 1_555 1_555 yes
As2 O5 1.776(4) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 103.2(6) 1_555 1_555 4_454 yes
O3 As1 O5 102.9(6) 1_555 1_555 1_555 yes
O4 As1 O5 82.4(3) 4_454 1_555 1_555 yes
O3 As2 O4 92.5(5) 1_555 1_555 1_555 yes
O3 As2 O5 98.7(9) 1_555 1_555 4_554 yes
O4 As2 O5 85.3(3) 1_555 1_555 4_554 yes
As1 O3 As2 129.2(4) 1_555 1_555 1_555 yes
As1 O4 As2 118.7(4) 4_555 1_555 1_555 yes
As1 O5 As2 118.0(4) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.110(18); 0:0:C(4,4) = 0.347(17); 
    0:0:C(6,-2) = 0.062(22); 0:0:C(2,-2) = 0.051(12); 0:0:C(4,-4) = -0.146(16); 
    0:0:C(2,2) = 0.402(12); 0:0:C(4,0) = -0.377(15); 0:0:C(6,-6) = -0.140(22); 
    0:0:C(6,4) = -0.240(21); 0:0:C(4,2) = -0.378(16); 0:0:C(6,2) = -0.051(21); 
    0:0:C(6,-4) = 0.086(16); 0:0:C(6,0) = -0.057(19); 0:0:C(2,0) = -0.274(11); 
    0:0:C(4,-2) = -0.084(18); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    4.22(25)e3, -6.6(4)e2, 29.9(18), 3.26(29), 8(7), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.02254
_refine_ls_R_Fsqd_factor         0.03647
_pd_proc_ls_prof_R_factor        0.00884
_pd_proc_ls_prof_wR_factor       0.01352
_gsas_proc_ls_prof_R_B_factor    0.01478
_gsas_proc_ls_prof_wR_B_factor   0.02477
_pd_proc_ls_prof_wR_expected     0.03534
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 15 terms:
    755.3(9), 400(4), -193(16), -692(31), 2.11(8)e3, 6.38(6)e3, 
    -1.331(10)e4, -23835(12), 3.657(5)e4, 4.032(5)e4, -5.012(9)e4, 
    -3.210(4)e4, 3.382(11)e4, 9.81(6)e3, -8.97(11)e3, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             184
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              -3
_reflns_limit_l_max              3
_reflns_d_resolution_low         5.807
_reflns_d_resolution_high        1.075

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 108.56238 0 0 0
0.01320 105.6742 0 0 0
0.02201 105.97122 0 0 0
0.03081 105.56593 0 0 0
0.03961 104.96508 0 0 0
0.04841 104.65704 0 0 0
0.05721 105.29057 0 0 0
0.06602 105.11808 0 0 0
0.07482 103.98846 0 0 0
0.08362 104.24463 0 0 0
0.09242 105.46873 0 0 0
0.10122 107.29554 0 0 0
0.11003 107.96948 0 0 0
0.11883 107.0472 0 0 0
0.12763 104.48574 0 0 0
0.13643 103.19267 0 0 0
0.14523 102.83678 0 0 0
0.15404 104.03154 0 0 0
0.16284 104.47717 0 0 0
0.17164 104.15057 0 0 0
0.18044 103.72358 0 0 0
0.18925 103.85849 0 0 0
0.19805 105.15442 0 0 0
0.20685 105.01537 0 0 0
0.21565 105.968 0 0 0
0.22445 106.26803 0 0 0
0.23326 106.13245 0 0 0
0.24206 105.22614 0 0 0
0.25086 106.50852 0 0 0
0.25966 108.46779 0 0 0
0.26846 109.12488 0 0 0
0.27727 108.71268 0 0 0
0.28607 107.92706 0 0 0
0.29487 108.36202 0 0 0
0.30367 108.22986 0 0 0
0.31248 108.66679 0 0 0
0.32128 109.46313 0 0 0
0.33008 109.67529 0 0 0
0.33888 109.07983 0 0 0
0.34768 108.38263 0 0 0
0.35649 107.09619 0 0 0
0.36529 108.1059 0 0 0
0.37409 109.16544 0 0 0
0.38289 108.87514 0 0 0
0.39169 107.41896 0 0 0
0.40050 108.30423 0 0 0
0.40930 108.33077 0 0 0
0.41810 108.9987 0 0 0
0.42690 108.36639 0 0 0
0.43570 108.7835 0 0 0
0.44451 108.49641 0 0 0
0.45331 108.39822 0 0 0
0.46211 107.88007 0 0 0
0.47091 106.55833 0 0 0
0.47972 105.7188 0 0 0
0.48852 105.49575 0 0 0
0.49732 106.89581 0 0 0
0.50612 108.09106 0 0 0
0.51492 109.19527 0 0 0
0.52373 109.0592 0 0 0
0.53253 108.81855 0 0 0
0.54133 108.06443 0 0 0
0.55013 107.89927 0 0 0
0.55893 108.15273 0 0 0
0.56774 108.01586 0 0 0
0.57654 108.08515 0 0 0
0.58534 108.16534 0 0 0
0.59414 108.79286 0 0 0
0.60295 108.73172 0 0 0
0.61175 109.3441 0 0 0
0.62055 109.23632 0 0 0
0.62935 109.54756 0 0 0
0.63815 109.21485 0 0 0
0.64696 109.76171 0 0 0
0.65576 110.06131 0 0 0
0.66456 109.8401 0 0 0
0.67336 109.17464 0 0 0
0.68216 109.00216 0 0 0
0.69097 109.36903 0 0 0
0.69977 109.47163 0 0 0
0.70857 109.49057 0 0 0
0.71737 109.74869 0 0 0
0.72617 110.48663 0 0 0
0.73498 111.29036 0 0 0
0.74378 111.62447 0 0 0
0.75258 112.07484 0 0 0
0.76138 111.79097 0 0 0
0.77019 110.94129 0 0 0
0.77899 110.97435 0 0 0
0.78779 110.52331 0 0 0
0.79659 110.92474 0 0 0
0.80539 111.47697 0 0 0
0.81420 111.99084 0 0 0
0.82300 112.37794 0 0 0
0.83180 112.68162 0 0 0
0.84060 112.51654 0 0 0
0.84940 111.78715 0 0 0
0.85821 111.91814 0 0 0
0.86701 112.55602 0 0 0
0.87581 112.92494 0 0 0
0.88461 115.36749 0 0 0
0.89342 118.6445 0 0 0
0.90222 120.14384 0 0 0
0.91102 118.90803 0 0 0
0.91982 117.75785 0 0 0
0.92862 118.01474 0 0 0
0.93743 121.45532 0 0 0
0.94623 123.98097 0 0 0
0.95503 122.92755 0 0 0
0.96383 122.21278 0 0 0
0.97263 122.72551 0 0 0
0.98144 123.03294 0 0 0
0.99024 120.52274 0 0 0
0.99904 120.08214 0 0 0
1.00784 126.18934 0 0 0
1.01664 135.66315 0 0 0
1.02545 142.14484 0 0 0
1.03425 147.70758 0 0 0
1.04305 154.46144 0 0 0
1.05185 163.95624 0 0 0
1.06066 170.81859 0 0 0
1.06946 179.97771 0 0 0
1.07826 186.25085 0 0 0
1.08706 193.48955 0 0 0
1.09586 201.90025 0 0 0
1.10467 211.20804 0 0 0
1.11347 219.45697 0 0 0
1.12227 222.81032 0 0 0
1.13107 227.93521 0 0 0
1.13987 233.0925 0 0 0
1.14868 237.89064 0 0 0
1.15748 240.06522 0 0 0
1.16628 243.15536 0 0 0
1.17508 245.53215 0 0 0
1.18389 248.54057 0 0 0
1.19269 250.54649 0 0 0
1.20149 252.23708 0 0 0
1.21029 254.10089 0 0 0
1.21909 257.23276 0 0 0
1.22790 259.42291 0 0 0
1.23670 261.24231 0 0 0
1.24550 262.78534 0 0 0
1.25430 264.02039 0 0 0
1.26310 265.04105 0 0 0
1.27191 267.46884 0 0 0
1.28071 268.97409 0 0 0
1.28951 270.77603 0 0 0
1.29831 272.65717 0 0 0
1.30711 274.66806 0 0 0
1.31592 276.59204 0 0 0
1.32472 277.87219 0 0 0
1.33352 279.36658 0 0 0
1.34232 280.59698 0 0 0
1.35113 282.2045 0 0 0
1.35993 282.97086 0 0 0
1.36873 284.23499 0 0 0
1.37753 285.79773 0 0 0
1.38633 285.92947 0 0 0
1.39514 287.48331 0 0 0
1.40394 289.66061 0 0 0
1.41274 292.53033 0 0 0
1.42154 293.87546 0 0 0
1.43034 295.62833 0 0 0
1.43915 296.63855 0 0 0
1.44795 297.39929 0 0 0
1.45675 297.19385 0 0 0
1.46555 297.46436 0 0 0
1.47436 299.14066 0 0 0
1.48316 299.81219 0 0 0
1.49196 301.11853 0 0 0
1.50076 302.27142 0 0 0
1.50956 303.52789 0 0 0
1.51837 304.08112 0 0 0
1.52717 305.91843 0 0 0
1.53597 307.10663 0 0 0
1.54477 307.21542 0 0 0
1.55357 307.75229 0 0 0
1.56238 308.46198 0 0 0
1.57118 310.55145 0 0 0
1.57998 311.30072 0 0 0
1.58878 312.66324 0 0 0
1.59758 313.84073 0 0 0
1.60639 313.57449 0 0 0
1.61519 313.90109 0 0 0
1.62399 313.4866 0 0 0
1.63279 314.01312 0 0 0
1.64160 315.49997 0 0 0
1.65040 318.01117 0 0 0
1.65920 319.57394 0 0 0
1.66800 319.33362 0 0 0
1.67680 319.76901 0 0 0
1.68561 320.42084 0 0 0
1.69441 321.11548 0 0 0
1.70321 320.80215 0 0 0
1.71201 321.09598 0 0 0
1.72081 321.63541 0 0 0
1.72962 322.35751 0 0 0
1.73842 323.64246 0 0 0
1.74722 325.13721 0 0 0
1.75602 325.22614 0 0 0
1.76483 325.54529 0 0 0
1.77363 326.57944 0 0 0
1.78243 327.90549 0 0 0
1.79123 328.71548 0 0 0
1.80003 330.42813 0 0 0
1.80884 331.76727 0 0 0
1.81764 333.18085 0 0 0
1.82644 332.49985 0 0 0
1.83524 332.20316 0 0 0
1.84404 333.39069 0 0 0
1.85285 334.56439 0 0 0
1.86165 334.85904 0 0 0
1.87045 334.9162 0 0 0
1.87925 336.22888 0 0 0
1.88805 337.54303 0 0 0
1.89686 338.13904 0 0 0
1.90566 337.87711 0 0 0
1.91446 337.71198 0 0 0
1.92326 338.07932 0 0 0
1.93207 339.65204 0 0 0
1.94087 340.68033 0 0 0
1.94967 341.42838 0 0 0
1.95847 341.95377 0 0 0
1.96727 342.80417 0 0 0
1.97608 344.26532 0 0 0
1.98488 345.21179 0 0 0
1.99368 345.69003 0 0 0
2.00248 344.48111 0 0 0
2.01128 344.45081 0 0 0
2.02009 344.95255 0 0 0
2.02889 345.73465 0 0 0
2.03769 346.81924 0 0 0
2.04649 347.60388 0 0 0
2.05530 347.91705 0 0 0
2.06410 348.96286 0 0 0
2.07290 350.52271 0 0 0
2.08170 350.97763 0 0 0
2.09050 350.97253 0 0 0
2.09931 351.86859 0 0 0
2.10811 352.92886 0 0 0
2.11691 353.86075 0 0 0
2.12571 354.25446 0 0 0
2.13451 354.91083 0 0 0
2.14332 355.14755 0 0 0
2.15212 354.93558 0 0 0
2.16092 355.26569 0 0 0
2.16972 355.5488 0 0 0
2.17852 356.71915 0 0 0
2.18733 357.6514 0 0 0
2.19613 358.64273 0 0 0
2.20493 358.43832 0 0 0
2.21373 358.50073 0 0 0
2.22254 359.46487 0 0 0
2.23134 359.63742 0 0 0
2.24014 359.61542 0 0 0
2.24894 359.42627 0 0 0
2.25774 361.082 0 0 0
2.26655 362.0722 0 0 0
2.27535 362.5563 0 0 0
2.28415 362.04303 0 0 0
2.29295 362.85272 0 0 0
2.30175 363.77109 0 0 0
2.31056 364.27588 0 0 0
2.31936 364.09268 0 0 0
2.32816 364.01651 0 0 0
2.33696 364.1445 0 0 0
2.34576 365.38766 0 0 0
2.35457 365.42361 0 0 0
2.36337 365.61145 0 0 0
2.37217 365.69547 0 0 0
2.38097 365.96899 0 0 0
2.38978 366.54834 0 0 0
2.39858 367.36111 0 0 0
2.40738 368.09573 0 0 0
2.41618 369.35849 0 0 0
2.42498 370.32367 0 0 0
2.43379 370.40619 0 0 0
2.44259 370.16882 0 0 0
2.45139 369.71555 0 0 0
2.46019 370.70825 0 0 0
2.46899 370.81497 0 0 0
2.47780 371.84085 0 0 0
2.48660 372.93991 0 0 0
2.49540 374.32193 0 0 0
2.50420 374.49155 0 0 0
2.51301 373.53775 0 0 0
2.52181 374.52402 0 0 0
2.53061 375.63147 0 0 0
2.53941 376.45126 0 0 0
2.54821 376.08768 0 0 0
2.55702 376.11267 0 0 0
2.56582 376.62494 0 0 0
2.57462 376.21097 0 0 0
2.58342 376.46164 0 0 0
2.59222 377.10486 0 0 0
2.60103 378.33478 0 0 0
2.60983 378.5639 0 0 0
2.61863 378.73813 0 0 0
2.62743 378.26874 0 0 0
2.63624 377.7854 0 0 0
2.64504 378.57562 0 0 0
2.65384 380.07611 0 0 0
2.66264 381.43893 0 0 0
2.67144 381.04312 0 0 0
2.68025 380.21259 0 0 0
2.68905 380.73941 0 0 0
2.69785 381.46912 0 0 0
2.70665 382.32593 0 0 0
2.71545 383.14056 0 0 0
2.72426 383.13873 379.011328 378.971041 0.002610021
2.73306 382.76907 379.78406 379.743471 0.002612541
2.74186 383.63635 380.532925 380.492029 0.002606635
2.75066 384.48676 381.293856 381.217455 0.00260087
2.75946 384.62067 381.997289 381.920448 0.002599964
2.76827 384.23489 382.679047 382.601762 0.002602575
2.77707 383.99188 383.339798 383.262063 0.002604222
2.78587 384.16998 383.980206 383.902016 0.002603014
2.79467 384.70386 384.600931 384.522281 0.002599402
2.80348 385.25647 385.202631 385.123515 0.002595673
2.81228 385.34119 385.78593 385.706344 0.002595103
2.82108 386.28696 386.351436 386.271373 0.002588749
2.82988 386.5632 386.899728 386.819182 0.002586899
2.83868 387.95575 387.431426 387.350391 0.002577614
2.84749 388.46155 387.947081 387.865552 0.002574257
2.85629 387.96848 388.447248 388.365219 0.002577529
2.86509 388.11322 388.932464 388.849928 0.002576568
2.87389 388.61722 389.403258 389.320209 0.002573226
2.88269 389.47055 389.860156 389.776587 0.002567588
2.89150 389.53058 390.30366 390.219564 0.002567193
2.90030 389.07483 390.734255 390.649625 0.0025702
2.90910 389.11581 391.152403 391.067233 0.002569929
2.91790 389.57867 391.558598 391.472881 0.002566876
2.92670 390.12036 391.95328 391.867008 0.002563311
2.93551 390.633 392.33689 392.250055 0.002559948
2.94431 391.24612 392.709845 392.62244 0.002555936
2.95311 391.88617 393.072589 392.984606 0.002551761
2.96191 392.37888 393.425514 393.336945 0.002548557
2.97072 392.37277 393.769023 393.67986 0.002548597
2.97952 392.99713 394.1035 394.013734 0.002544548
2.98832 393.53558 394.429308 394.338931 0.002541066
2.99712 394.55371 394.746836 394.655838 0.002534509
3.00592 394.63608 395.056427 394.964799 0.00253398
3.01473 395.1106 395.358427 395.266161 0.002530937
3.02353 395.54132 395.653161 395.560247 0.002528181
3.03233 395.61731 395.940977 395.847405 0.002527695
3.04113 395.00476 396.222182 396.127941 0.002531615
3.04993 394.42078 396.49708 396.402159 0.002535363
3.05874 394.61209 396.770424 396.67036 0.002534134
3.06754 395.05759 397.033619 396.932839 0.002531277
3.07634 396.08859 397.291385 397.189877 0.002524688
3.08514 396.73178 397.543993 397.441744 0.002520595
3.09395 396.33511 397.791698 397.688698 0.002523117
3.10275 396.51651 398.034775 397.931012 0.002521963
3.11155 396.56711 398.273466 398.168926 0.002521641
3.12035 397.03076 398.508012 398.402681 0.002518697
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31.95610 870.22229 0 0 0
31.96490 871.77234 0 0 0
31.97370 872.7135 0 0 0
31.98250 871.716 0 0 0
31.99130 873.30957 0 0 0
32.00011 870.28027 0 0 0
32.00891 865.57422 0 0 0
32.01771 864.62268 0 0 0
32.02651 867.85925 0 0 0
32.03532 867.3772 0 0 0
32.04412 863.07135 0 0 0
32.05292 859.75775 0 0 0
32.06172 861.30963 0 0 0
32.07052 866.04767 0 0 0
32.07933 868.3335 0 0 0
32.08813 866.52454 0 0 0
32.09693 861.02417 0 0 0
32.10573 858.76697 0 0 0
32.11454 858.04944 0 0 0
32.12334 861.37317 0 0 0
32.13214 860.98224 0 0 0
32.14094 853.4574 0 0 0
32.14974 851.26135 0 0 0
32.15855 852.55359 0 0 0
32.16735 854.03619 0 0 0
32.17615 854.19287 0 0 0
32.18495 851.60083 0 0 0
32.19375 852.33698 0 0 0
32.20256 856.98499 0 0 0
32.21136 857.65582 0 0 0
32.22016 857.23779 0 0 0
32.22896 856.02069 0 0 0
32.23776 851.48151 0 0 0
32.24657 848.22388 0 0 0
32.25537 846.1001 0 0 0
32.26417 849.73151 0 0 0
32.27297 850.47174 0 0 0
32.28178 852.19299 0 0 0
32.29058 854.26776 0 0 0
32.29938 850.15936 0 0 0
32.30818 853.34393 0 0 0
32.31698 849.33307 0 0 0
32.32579 843.27502 0 0 0
32.33459 848.01764 0 0 0
32.34339 845.77289 0 0 0
32.35219 845.18701 0 0 0
32.36099 849.14789 0 0 0
32.36980 851.87231 0 0 0
32.37860 847.25323 0 0 0
32.38740 842.98578 0 0 0
32.39620 843.14166 0 0 0
32.40500 840.19409 0 0 0
32.41381 842.13672 0 0 0
32.42261 841.57825 0 0 0
32.43141 842.92657 0 0 0
32.44021 846.177 0 0 0
32.44902 848.74219 0 0 0
32.45782 849.47272 0 0 0
32.46662 837.00897 0 0 0
32.47542 828.41705 0 0 0
32.48422 831.81042 0 0 0
32.49303 831.40619 0 0 0
32.50183 836.72406 0 0 0
32.51063 838.40472 0 0 0
32.51943 822.63074 0 0 0
32.52823 822.70709 0 0 0
32.53704 834.58795 0 0 0
32.54584 822.229 0 0 0
32.55464 809.68683 0 0 0
32.56344 818.75586 0 0 0
32.57225 820.63348 0 0 0
32.58105 822.53796 0 0 0
32.58985 825.90442 0 0 0
32.59865 809.66034 0 0 0
32.60745 806.16901 0 0 0
32.61626 815.68958 0 0 0
32.62506 809.85022 0 0 0
32.63386 800.16302 0 0 0
32.64266 783.68451 0 0 0
32.65146 772.89899 0 0 0
32.66027 792.14001 0 0 0
32.66907 810.66455 0 0 0
32.67787 800.36688 0 0 0
32.68667 781.39728 0 0 0
32.69547 771.11682 0 0 0
32.70428 763.52649 0 0 0
32.71308 765.17609 0 0 0
32.72188 759.24188 0 0 0
32.73068 745.83716 0 0 0
32.73949 743.27393 0 0 0
32.74829 733.11847 0 0 0
32.75709 709.52087 0 0 0
32.76589 701.74701 0 0 0
32.77469 689.80585 0 0 0
32.78350 676.9798 0 0 0
32.79230 648.37732 0 0 0
32.80110 597.14282 0 0 0
32.80990 554.51349 0 0 0
32.81870 493.08829 0 0 0
32.82751 408.50317 0 0 0
32.83631 275.63547 0 0 0
32.84511 174.25877 0 0 0
32.85391 168.87932 0 0 0
32.86271 182.82751 0 0 0
32.87152 189.7961 0 0 0
32.88032 181.86334 0 0 0
32.88912 173.37309 0 0 0
32.89792 166.54079 0 0 0
32.90673 165.89273 0 0 0
32.91553 174.30037 0 0 0
32.92433 181.05684 0 0 0
32.93313 186.16039 0 0 0
32.94193 189.91803 0 0 0
32.95074 192.02766 0 0 0
32.95954 175.80722 0 0 0
32.96834 153.52545 0 0 0
32.97714 155.43536 0 0 0
32.98594 164.93556 0 0 0
32.99475 166.25797 0 0 0
33.00355 168.17191 0 0 0
33.01235 177.46678 0 0 0
33.02115 187.17377 0 0 0
33.02996 185.11525 0 0 0
33.03876 178.21254 0 0 0
33.04756 180.57817 0 0 0
33.05636 182.34883 0 0 0
33.06516 182.59035 0 0 0
33.07397 179.55232 0 0 0
33.08277 180.95808 0 0 0
33.09157 192.46378 0 0 0
33.10037 193.70876 0 0 0
33.10917 185.72453 0 0 0
33.11798 185.74565 0 0 0
33.12678 185.11722 0 0 0
33.13558 176.74544 0 0 0
33.14438 166.9342 0 0 0
33.15318 166.85527 0 0 0
33.16199 179.00778 0 0 0
33.17079 184.51938 0 0 0
33.17959 183.96617 0 0 0
33.18839 189.55659 0 0 0
33.19720 191.71753 0 0 0
33.20600 190.74394 0 0 0
33.21480 182.97459 0 0 0
33.22360 172.7868 0 0 0
33.23240 170.21635 0 0 0
33.24121 169.07201 0 0 0
33.25001 172.70473 0 0 0
33.25881 174.8277 0 0 0
33.26761 183.62187 0 0 0
33.27641 192.3705 0 0 0
33.28522 196.83051 0 0 0
33.29402 194.5623 0 0 0
33.30282 182.64259 0 0 0
33.31162 167.71236 0 0 0
33.32042 174.91444 0 0 0
33.32923 191.66553 0 0 0
33.33803 190.83279 0 0 0
33.34683 181.83717 0 0 0
33.35563 175.93924 0 0 0
33.36444 174.90736 0 0 0
33.37324 174.58839 0 0 0
33.38204 173.19507 0 0 0
33.39084 182.10799 0 0 0
33.39964 200.55984 0 0 0
33.40845 199.66061 0 0 0
33.41725 184.88393 0 0 0
33.42605 178.66516 0 0 0
33.43485 182.61102 0 0 0
33.44365 196.10527 0 0 0
33.45246 203.0257 0 0 0
33.46126 202.76709 0 0 0
33.47006 201.36984 0 0 0
33.47886 199.15401 0 0 0
33.48766 185.73427 0 0 0
33.49647 177.03561 0 0 0
33.50527 188.75603 0 0 0
33.51407 198.65477 0 0 0
33.52287 195.48602 0 0 0
33.53168 181.95007 0 0 0
33.54048 177.49754 0 0 0
33.54928 179.79506 0 0 0
33.55808 185.75954 0 0 0
33.56688 200.72617 0 0 0
33.57569 193.98352 0 0 0
33.58449 185.69734 0 0 0
33.59329 194.67339 0 0 0
33.60209 198.19318 0 0 0
33.61089 181.67564 0 0 0
33.61970 160.59895 0 0 0
33.62850 160.10168 0 0 0
33.63730 171.57497 0 0 0
33.64610 189.06804 0 0 0
33.65491 192.49582 0 0 0
33.66371 183.3553 0 0 0
33.67251 174.40422 0 0 0
33.68131 181.8703 0 0 0
33.69011 189.29553 0 0 0
33.69892 175.66519 0 0 0
33.70772 166.56075 0 0 0
33.71652 175.38243 0 0 0
33.72532 189.23325 0 0 0
33.73412 199.82185 0 0 0
33.74293 194.22331 0 0 0
33.75173 187.75603 0 0 0
33.76053 188.76199 0 0 0
33.76933 184.31006 0 0 0
33.77813 183.70149 0 0 0
33.78694 195.56012 0 0 0
33.79574 201.87051 0 0 0
33.80454 188.66742 0 0 0
33.81334 192.63736 0 0 0
33.82215 202.6922 0 0 0
33.83095 201.93651 0 0 0
33.83975 191.38248 0 0 0
33.84855 182.11722 0 0 0
33.85735 185.84065 0 0 0
33.86616 195.74321 0 0 0
33.87496 193.06381 0 0 0
33.88376 187.89406 0 0 0
33.89256 177.76108 0 0 0
33.90136 172.82773 0 0 0
33.91017 181.89259 0 0 0
33.91897 190.20111 0 0 0
33.92777 186.6826 0 0 0
33.93657 181.78589 0 0 0
33.94537 191.19403 0 0 0
33.95418 198.67149 0 0 0
33.96298 197.37007 0 0 0
33.97178 194.43196 0 0 0
33.98058 188.03905 0 0 0
33.98939 184.1806 0 0 0
33.99819 192.06427 0 0 0
34.00699 194.82523 0 0 0
34.01579 185.00328 0 0 0
34.02459 181.45198 0 0 0
34.03340 194.07062 0 0 0
34.04220 193.53302 0 0 0
34.05100 186.90202 0 0 0
34.05980 193.21193 0 0 0
34.06860 202.68732 0 0 0
34.07741 206.04538 0 0 0
34.08621 204.50409 0 0 0
34.09501 202.74222 0 0 0
34.10381 195.93059 0 0 0
34.11262 190.17424 0 0 0
34.12142 183.85423 0 0 0
34.13022 181.47197 0 0 0
34.13902 180.08272 0 0 0
34.14782 185.13475 0 0 0
34.15663 190.74741 0 0 0
34.16543 185.34329 0 0 0
34.17423 182.57008 0 0 0
34.18303 185.90013 0 0 0
34.19183 187.15366 0 0 0
34.20064 189.8998 0 0 0
34.20944 200.09595 0 0 0
34.21824 211.80385 0 0 0
34.22704 214.87233 0 0 0
34.23584 210.75414 0 0 0
34.24465 192.9146 0 0 0
34.25345 187.1449 0 0 0
34.26225 185.58603 0 0 0
34.27105 181.44354 0 0 0
34.27986 179.68181 0 0 0
34.28866 189.39551 0 0 0
34.29746 197.94005 0 0 0
34.30626 207.11754 0 0 0
34.31506 199.41551 0 0 0
34.32387 187.9698 0 0 0
34.33267 187.14838 0 0 0
34.34147 191.55119 0 0 0
34.35027 197.76579 0 0 0
34.35907 196.96603 0 0 0
34.36788 199.45792 0 0 0
34.37668 197.90581 0 0 0
34.38548 195.73415 0 0 0
34.39428 198.46758 0 0 0
34.40308 196.25551 0 0 0
34.41189 192.35971 0 0 0
34.42069 198.80316 0 0 0
34.42949 201.03816 0 0 0
34.43829 201.38776 0 0 0
34.44710 199.20425 0 0 0
34.45590 200.21788 0 0 0
34.46470 197.96434 0 0 0
34.47350 191.75038 0 0 0
34.48230 196.37305 0 0 0
34.49111 204.66113 0 0 0
34.49991 198.97731 0 0 0
34.50871 197.71362 0 0 0
34.51751 195.713 0 0 0
34.52631 189.32191 0 0 0
34.53512 193.74759 0 0 0
34.54392 201.89778 0 0 0
34.55272 211.1488 0 0 0
34.56152 215.68843 0 0 0
34.57033 213.10965 0 0 0
34.57913 207.12639 0 0 0
34.58793 202.26851 0 0 0
34.59673 198.32159 0 0 0
34.60553 191.35303 0 0 0
34.61434 188.72707 0 0 0
34.62314 188.80434 0 0 0
34.63194 193.91693 0 0 0
34.64074 207.06372 0 0 0
34.64954 214.81535 0 0 0
34.65835 208.52481 0 0 0
34.66715 202.74893 0 0 0
34.67595 191.45561 0 0 0
34.68475 184.2254 0 0 0
34.69355 186.00838 0 0 0
34.70236 192.0524 0 0 0
34.71116 191.98943 0 0 0
34.71996 198.23158 0 0 0
34.72876 216.24413 0 0 0
34.73757 215.01991 0 0 0
34.74637 201.63501 0 0 0
34.75517 195.18645 0 0 0
34.76397 198.4527 0 0 0
34.77277 206.60634 0 0 0
34.78158 205.38806 0 0 0
34.79038 188.93671 0 0 0
34.79918 192.94653 0 0 0
34.80798 196.39049 0 0 0
34.81678 199.87822 0 0 0
34.82559 220.62599 0 0 0
34.83439 229.57185 0 0 0
34.84319 224.02338 0 0 0
34.85199 210.85001 0 0 0
34.86079 207.8324 0 0 0
34.86960 216.90982 0 0 0
34.87840 236.61421 0 0 0
34.88720 238.01364 0 0 0
34.89600 233.89912 0 0 0
34.90481 217.75348 0 0 0
34.91361 204.72871 0 0 0
34.92241 199.39238 0 0 0
34.93121 196.8707 0 0 0
34.94001 203.18672 0 0 0
34.94882 206.40349 0 0 0
34.95762 208.6832 0 0 0
34.96642 210.57689 0 0 0
34.97522 207.85495 0 0 0
34.98402 206.27777 0 0 0
34.99283 211.4664 0 0 0
35.00163 215.19148 0 0 0
35.01043 210.60207 0 0 0
35.01923 195.37401 0 0 0
35.02804 188.96242 0 0 0
35.03684 199.17041 0 0 0
35.04564 208.14981 0 0 0
35.05444 208.65622 0 0 0
35.06324 206.5952 0 0 0
35.07205 205.52773 0 0 0
35.08085 206.45195 0 0 0
35.08965 204.70157 0 0 0
35.09845 205.22362 0 0 0
35.10725 213.26903 0 0 0
35.11606 213.59482 0 0 0
35.12486 209.23 0 0 0
35.13366 198.68068 0 0 0
35.14246 203.75021 0 0 0
35.15126 213.43677 0 0 0
35.16007 215.52328 0 0 0
35.16887 216.19958 0 0 0
35.17767 206.95207 0 0 0
35.18647 204.57703 0 0 0
35.19528 212.98026 0 0 0
35.20408 219.01569 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_016rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031877'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-22T09:33|clau1_016rietveld||id09b
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-22T09:33
_pd_proc_info_datetime           2020-10-22T09:33
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     72
_refine_ls_goodness_of_fit_all   0.292
_refine_ls_shift/su_max          0.0002
_refine_ls_wR_factor_obs         0.00989
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   4.7371(3)
_cell_length_b                   11.82822(30)
_cell_length_c                   4.16968(24)
_cell_angle_alpha                90
_cell_angle_beta                 94.711(3)
_cell_angle_gamma                90
_cell_volume                     232.844(12)
_exptl_crystal_density_diffrn    5.6437
_cell_measurement_temperature    293
_cell_measurement_pressure       1.609e7(5)
_diffrn_ambient_pressure         1.609e7(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2818(6) 0.08769(19) 0.0676(7) 1.000 Uiso 0.0044(11) 4
As2 As 0.3223(5) 0.35802(21) 0.0296(7) 1.000 Uiso 0.0044 4
O3 O 0.4591(13) 0.21959(27) 0.0810(32) 1.000 Uiso 0.0044 4
O4 O 0.6612(13) 0.4138(9) 0.1533(11) 1.000 Uiso 0.0044 4
O5 O -0.0668(15) 0.1293(14) 0.1362(13) 1.000 Uiso 0.0044 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.7704(28) 1_555 1_555 yes
As1 O4 1.7746(28) 1_555 4_454 yes
As1 O5 1.7690(28) 1_555 1_555 yes
As2 O3 1.7675(28) 1_555 1_555 yes
As2 O4 1.7728(28) 1_555 1_555 yes
As2 O5 1.7694(28) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 98.8(6) 1_555 1_555 4_454 yes
O3 As1 O5 101.3(7) 1_555 1_555 1_555 yes
O4 As1 O5 85.98(30) 4_454 1_555 1_555 yes
O3 As2 O4 89.7(4) 1_555 1_555 1_555 yes
O3 As2 O5 93.3(8) 1_555 1_555 4_554 yes
O4 As2 O5 84.7(3) 1_555 1_555 4_554 yes
As1 O3 As2 130.1(4) 1_555 1_555 1_555 yes
As1 O4 As2 119.4(3) 4_555 1_555 1_555 yes
As1 O5 As2 121.7(4) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(2,-2) = -0.115(11); 0:0:C(2,0) = 0.287(11); 
    0:0:C(2,2) = 0.374(12); 0:0:C(4,-4) = -0.265(16); 0:0:C(4,-2) = -0.202(17); 
    0:0:C(4,0) = -0.087(13); 0:0:C(4,2) = -0.092(15); 0:0:C(4,4) = 0.381(17); 
    0:0:C(6,-6) = 0.008(21); 0:0:C(6,-4) = -0.084(16); 0:0:C(6,-2) = -0.092(22); 
    0:0:C(6,0) = -0.295(20); 0:0:C(6,2) = 0.072(21); 0:0:C(6,4) = -0.043(19); 
    0:0:C(6,6) = -0.128(17); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    1.15(18)e3, -141(30), 9.0(15), 154.43(29), 31(7), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.03038
_refine_ls_R_Fsqd_factor         0.05286
_pd_proc_ls_prof_R_factor        0.00635
_pd_proc_ls_prof_wR_factor       0.00989
_gsas_proc_ls_prof_R_B_factor    0.01115
_gsas_proc_ls_prof_wR_B_factor   0.02561
_pd_proc_ls_prof_wR_expected     0.03435
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 30 terms:
    890.9(9), 575(4), 848(10), -1.066(4)e4, -7.289(4)e4, 3.0948(10)e5, 
    1.70875(5)e6, -5.81267(5)e6, -2.189691(4)e7, 6.810419(10)e7, 
    1.70279153(17)e8, -5.1116394(4)e8, -8.4971461(5)e8, 2.53689117(6)e9, 
    2.83569757(5)e9, -8.57689258(10)e9, -6.506691178(28)e9, 2.018352589(8)e10, 
    1.0406196855(18)e10, -3.3398760689(25)e10, -1.158467337(5)e10, 
    3.873559204(6)e10, 8.80284481(6)e9, -3.084163377(11)e10, 
    -4.35365505(5)e9, 1.606518972(11)e10, 1.262985214(10)e9, 
    -4.932287156(27)e9, -1.6300944(9)e8, 6.7694865(16)e8, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             361
_reflns_limit_h_min              0
_reflns_limit_h_max              5
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              -4
_reflns_limit_l_max              4
_reflns_d_resolution_low         5.914
_reflns_d_resolution_high        0.879

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 107.75108 0 0 0
0.01320 108.54211 0 0 0
0.02201 108.17374 0 0 0
0.03081 106.15993 0 0 0
0.03961 104.45514 0 0 0
0.04841 103.31006 0 0 0
0.05721 102.56638 0 0 0
0.06602 101.58092 0 0 0
0.07482 102.01049 0 0 0
0.08362 102.40111 0 0 0
0.09242 104.80543 0 0 0
0.10122 105.22634 0 0 0
0.11003 104.48672 0 0 0
0.11883 104.79964 0 0 0
0.12763 105.69397 0 0 0
0.13643 107.20174 0 0 0
0.14523 109.0219 0 0 0
0.15404 112.08065 0 0 0
0.16284 112.42067 0 0 0
0.17164 109.28347 0 0 0
0.18044 108.68594 0 0 0
0.18925 107.97119 0 0 0
0.19805 106.20763 0 0 0
0.20685 105.7574 0 0 0
0.21565 106.02465 0 0 0
0.22445 107.84001 0 0 0
0.23326 109.74282 0 0 0
0.24206 110.39722 0 0 0
0.25086 110.68694 0 0 0
0.25966 109.38561 0 0 0
0.26846 109.73376 0 0 0
0.27727 109.62036 0 0 0
0.28607 110.99065 0 0 0
0.29487 110.16995 0 0 0
0.30367 110.22374 0 0 0
0.31248 111.13649 0 0 0
0.32128 112.27939 0 0 0
0.33008 113.00645 0 0 0
0.33888 113.08012 0 0 0
0.34768 113.27007 0 0 0
0.35649 112.24192 0 0 0
0.36529 112.31813 0 0 0
0.37409 111.88613 0 0 0
0.38289 111.91282 0 0 0
0.39169 112.0389 0 0 0
0.40050 112.90716 0 0 0
0.40930 113.19648 0 0 0
0.41810 113.01541 0 0 0
0.42690 111.93633 0 0 0
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0.46211 111.05241 0 0 0
0.47091 112.2476 0 0 0
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0.48852 111.32698 0 0 0
0.49732 110.32323 0 0 0
0.50612 110.87949 0 0 0
0.51492 110.96875 0 0 0
0.52373 110.92505 0 0 0
0.53253 110.48537 0 0 0
0.54133 109.99883 0 0 0
0.55013 110.18255 0 0 0
0.55893 111.25217 0 0 0
0.56774 111.96506 0 0 0
0.57654 111.63033 0 0 0
0.58534 111.06818 0 0 0
0.59414 110.03263 0 0 0
0.60295 110.3914 0 0 0
0.61175 110.98837 0 0 0
0.62055 111.05203 0 0 0
0.62935 110.42471 0 0 0
0.63815 110.1176 0 0 0
0.64696 109.7342 0 0 0
0.65576 109.9818 0 0 0
0.66456 110.61607 0 0 0
0.67336 110.68476 0 0 0
0.68216 111.1069 0 0 0
0.69097 111.85219 0 0 0
0.69977 112.19557 0 0 0
0.70857 111.98454 0 0 0
0.71737 112.19837 0 0 0
0.72617 112.02582 0 0 0
0.73498 112.19144 0 0 0
0.74378 111.98128 0 0 0
0.75258 112.3677 0 0 0
0.76138 112.4603 0 0 0
0.77019 113.35229 0 0 0
0.77899 113.90072 0 0 0
0.78779 114.33303 0 0 0
0.79659 114.05229 0 0 0
0.80539 113.41315 0 0 0
0.81420 111.97289 0 0 0
0.82300 112.7485 0 0 0
0.83180 113.64659 0 0 0
0.84060 114.41408 0 0 0
0.84940 115.07836 0 0 0
0.85821 114.56661 0 0 0
0.86701 114.88599 0 0 0
0.87581 116.38628 0 0 0
0.88461 118.39961 0 0 0
0.89342 117.97363 0 0 0
0.90222 118.0604 0 0 0
0.91102 118.72357 0 0 0
0.91982 119.28777 0 0 0
0.92862 120.83405 0 0 0
0.93743 123.39874 0 0 0
0.94623 127.28095 0 0 0
0.95503 130.8251 0 0 0
0.96383 133.79494 0 0 0
0.97263 136.15591 0 0 0
0.98144 135.15581 0 0 0
0.99024 136.37677 0 0 0
0.99904 136.48801 0 0 0
1.00784 143.15115 0 0 0
1.01664 150.79364 0 0 0
1.02545 156.56824 0 0 0
1.03425 160.10651 0 0 0
1.04305 167.56047 0 0 0
1.05185 178.20537 0 0 0
1.06066 184.51894 0 0 0
1.06946 190.43477 0 0 0
1.07826 196.04416 0 0 0
1.08706 200.72244 0 0 0
1.09586 204.26631 0 0 0
1.10467 208.71016 0 0 0
1.11347 214.2845 0 0 0
1.12227 220.40044 0 0 0
1.13107 227.81422 0 0 0
1.13987 234.20825 0 0 0
1.14868 236.41164 0 0 0
1.15748 237.01286 0 0 0
1.16628 238.84453 0 0 0
1.17508 242.04543 0 0 0
1.18389 244.89101 0 0 0
1.19269 247.63042 0 0 0
1.20149 249.28145 0 0 0
1.21029 251.21864 0 0 0
1.21909 254.11708 0 0 0
1.22790 257.12125 0 0 0
1.23670 259.06134 0 0 0
1.24550 260.37723 0 0 0
1.25430 260.72488 0 0 0
1.26310 261.76346 0 0 0
1.27191 263.79297 0 0 0
1.28071 265.22284 0 0 0
1.28951 266.09189 0 0 0
1.29831 267.29431 0 0 0
1.30711 269.65152 0 0 0
1.31592 271.85431 0 0 0
1.32472 273.48935 0 0 0
1.33352 274.73767 0 0 0
1.34232 275.83566 0 0 0
1.35113 278.00757 0 0 0
1.35993 280.60458 0 0 0
1.36873 282.23209 0 0 0
1.37753 284.18445 0 0 0
1.38633 284.01102 0 0 0
1.39514 284.72678 0 0 0
1.40394 285.82437 0 0 0
1.41274 288.63483 0 0 0
1.42154 288.84558 0 0 0
1.43034 288.9241 0 0 0
1.43915 289.14847 0 0 0
1.44795 290.00974 0 0 0
1.45675 290.86008 0 0 0
1.46555 291.61685 0 0 0
1.47436 294.14667 0 0 0
1.48316 295.33606 0 0 0
1.49196 296.73358 0 0 0
1.50076 297.20633 0 0 0
1.50956 298.50964 0 0 0
1.51837 299.18195 0 0 0
1.52717 299.62421 0 0 0
1.53597 301.09317 0 0 0
1.54477 302.5307 0 0 0
1.55357 303.1174 0 0 0
1.56238 303.36957 0 0 0
1.57118 304.66043 0 0 0
1.57998 306.47995 0 0 0
1.58878 307.15488 0 0 0
1.59758 307.39355 0 0 0
1.60639 307.54758 0 0 0
1.61519 308.38425 0 0 0
1.62399 310.00916 0 0 0
1.63279 311.18948 0 0 0
1.64160 312.01767 0 0 0
1.65040 312.48541 0 0 0
1.65920 314.10486 0 0 0
1.66800 314.72491 0 0 0
1.67680 314.49384 0 0 0
1.68561 315.14017 0 0 0
1.69441 317.38315 0 0 0
1.70321 319.26685 0 0 0
1.71201 320.12119 0 0 0
1.72081 320.44406 0 0 0
1.72962 320.81149 0 0 0
1.73842 320.65756 0 0 0
1.74722 319.95319 0 0 0
1.75602 319.21628 0 0 0
1.76483 319.53537 0 0 0
1.77363 321.0174 0 0 0
1.78243 323.52194 0 0 0
1.79123 324.86633 0 0 0
1.80003 324.87091 0 0 0
1.80884 325.33386 0 0 0
1.81764 325.28265 0 0 0
1.82644 325.83957 0 0 0
1.83524 327.22641 0 0 0
1.84404 329.5531 0 0 0
1.85285 330.38263 0 0 0
1.86165 330.42532 0 0 0
1.87045 330.08478 0 0 0
1.87925 330.5694 0 0 0
1.88805 331.34857 0 0 0
1.89686 331.54556 0 0 0
1.90566 331.48721 0 0 0
1.91446 332.12192 0 0 0
1.92326 333.59555 0 0 0
1.93207 334.37692 0 0 0
1.94087 334.4595 0 0 0
1.94967 334.733 0 0 0
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1.96727 336.56085 0 0 0
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1.99368 337.75375 0 0 0
2.00248 338.91943 0 0 0
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2.16092 348.25543 0 0 0
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2.19613 349.64902 0 0 0
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2.68905 374.10995 0 0 0
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2.76827 376.70526 0 0 0
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2.80348 377.74918 0 0 0
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2.85629 380.97089 0 0 0
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2.90030 381.13791 0 0 0
2.90910 381.33286 0 0 0
2.91790 382.00085 388.718734 388.695605 0.002617795
2.92670 382.08627 388.413256 388.389903 0.00261721
2.93551 381.77954 388.071087 388.047506 0.002619313
2.94431 381.3688 387.705132 387.68132 0.002622134
2.95311 381.62842 387.337952 387.302603 0.00262035
2.96191 382.71906 386.956883 386.921251 0.002612883
2.97072 384.35446 386.581741 386.545821 0.002601765
2.97952 385.3793 386.219892 386.183678 0.002594846
2.98832 385.4975 385.877594 385.841082 0.002594051
2.99712 386.09457 385.560129 385.523314 0.002590039
3.00592 385.96844 385.271819 385.234695 0.002590885
3.01473 385.72116 385.016213 384.978775 0.002592546
3.02353 386.04761 384.796093 384.758335 0.002590354
3.03233 385.72186 384.613547 384.575463 0.002592542
3.04113 385.38028 384.47008 384.431664 0.00259484
3.04993 386.09134 384.366644 384.32789 0.002590061
3.05874 387.56845 384.303713 384.264615 0.002580189
3.06754 388.0423 384.281348 384.241899 0.002577039
3.07634 388.09961 384.299203 384.259395 0.002576658
3.08514 388.14093 384.356617 384.316445 0.002576384
3.09395 388.28278 384.452646 384.412102 0.002575443
3.10275 387.74335 384.586098 384.545174 0.002579026
3.11155 388.00516 384.755561 384.714249 0.002577285
3.12035 388.64999 384.959477 384.91777 0.002573009
3.12915 389.8844 385.196085 385.153975 0.002564863
3.13796 390.40036 385.463568 385.421045 0.002561473
3.14676 390.01071 385.759995 385.717051 0.002564032
3.15556 389.59265 386.083367 386.039993 0.002566784
3.16436 389.63763 386.431629 386.387814 0.002566487
3.17316 390.33426 386.80743 386.758452 0.002561907
3.18197 390.98355 387.199284 387.149828 0.002557652
3.19077 390.8811 387.609808 387.559862 0.002558323
3.19957 391.5694 388.036954 387.986508 0.002553826
3.20837 392.52478 388.47866 388.427703 0.00254761
3.21717 392.56836 388.933007 388.881525 0.002547327
3.22598 391.69925 389.416162 389.346031 0.002552979
3.23478 391.67618 389.890083 389.819334 0.002553129
3.24358 392.99463 390.371043 390.299662 0.002544564
3.25238 393.8512 390.857274 390.785247 0.00253903
3.26119 393.73795 391.347172 391.274483 0.00253976
3.26999 393.71994 391.839164 391.765798 0.002539876
3.27879 393.73218 392.331774 392.257714 0.002539797
3.28759 393.80963 392.823581 392.748809 0.002539298
3.29639 393.94818 393.313331 393.237831 0.002538405
3.30520 394.6282 393.824713 393.723525 0.002534031
3.31400 395.20911 394.306851 394.204803 0.002530306
3.32280 394.88788 394.783535 394.680605 0.002532364
3.33160 394.55646 395.253854 395.150021 0.002534492
3.34040 394.70773 395.71695 395.612191 0.00253352
3.34921 395.00925 396.172063 396.066353 0.002531586
3.35801 395.93298 396.618523 396.511837 0.00252568
3.36681 396.57471 397.055708 396.948019 0.002521593
3.37561 396.21487 397.483151 397.374432 0.002523883
3.38442 396.34424 397.900402 397.790623 0.002523059
3.39322 396.48526 398.307109 398.19624 0.002522162
3.40202 397.40311 398.70299 398.590998 0.002516337
3.41082 397.87842 399.110933 398.974683 0.002513331
3.41962 398.36533 399.484687 399.347158 0.002510259
3.42843 398.81393 399.847193 399.708348 0.002507435
3.43723 398.9259 400.198404 400.058201 0.002506731
3.44603 398.66049 400.538387 400.396784 0.0025084
3.45483 398.85074 400.867221 400.724173 0.002507204
3.46363 399.91821 401.185046 401.040504 0.002500511
3.47244 399.84927 401.492037 401.34595 0.002500942
3.48124 399.04901 401.788451 401.640766 0.002505958
3.49004 399.06845 402.074543 401.925202 0.002505836
3.49884 400.55432 402.350619 402.19956 0.00249654
3.50764 401.26566 402.623336 402.464176 0.002492115
3.51645 400.98355 402.880445 402.71941 0.002493868
3.52525 400.66815 403.129013 402.965663 0.002495831
3.53405 400.84653 403.368728 403.203348 0.00249472
3.54285 401.20084 403.600383 403.432887 0.002492517
3.55166 401.61661 403.824434 403.654731 0.002489937
3.56046 402.32504 404.041369 403.86936 0.002485552
3.56926 402.36911 404.251663 404.077244 0.00248528
3.57806 402.48697 404.455807 404.278863 0.002484552
3.58686 403.13004 404.654299 404.474709 0.002480589
3.59567 403.19922 404.84765 404.665279 0.002480164
3.60447 403.7121 405.03637 404.851075 0.002477013
3.61327 404.38129 405.220971 405.032596 0.002472914
3.62207 404.33389 405.40195 405.210326 0.002473204
3.63087 403.34598 405.579814 405.384757 0.002479261
3.63968 403.41 405.755069 405.556376 0.002478868
3.64848 404.76505 405.928214 405.725664 0.002470569
3.65728 405.76175 406.099727 405.893079 0.0024645
3.66608 405.74194 406.270088 406.059077 0.002464621
3.67489 405.4433 406.439771 406.224104 0.002466436
3.68369 405.6546 406.609233 406.388586 0.002465151
3.69249 406.20093 406.778928 406.552944 0.002461836
3.70129 406.69534 406.94928 406.717561 0.002458843
3.71009 406.62521 407.120736 406.882839 0.002459267
3.71890 406.35681 407.293705 407.049136 0.002460891
3.72770 406.68582 407.468587 407.216791 0.002458901
3.73650 407.59399 407.645777 407.386132 0.002453422
3.74530 407.42041 407.825674 407.557475 0.002454467
3.75410 407.79373 408.008655 407.731106 0.00245222
3.76291 408.41208 408.195096 407.907289 0.002448507
3.77171 408.74081 408.38538 408.086278 0.002446538
3.78051 408.16333 408.579872 408.268287 0.00245
3.78931 408.14563 408.778979 408.453537 0.002450106
3.79811 408.74051 408.9831 408.642211 0.00244654
3.80692 409.8096 409.192658 408.834467 0.002440158
3.81572 410.29321 409.408118 409.03045 0.002437281
3.82452 409.70456 409.630007 409.230292 0.002440783
3.83332 409.39645 409.858905 409.434092 0.00244262
3.84213 410.00046 410.095502 409.641936 0.002439022
3.85093 410.59439 410.340613 409.853881 0.002435494
3.85973 410.95032 410.595262 410.06998 0.002433384
3.86853 410.84567 410.860742 410.290257 0.002434004
3.87733 410.97641 411.13882 410.514724 0.00243323
3.88614 411.00388 411.432118 410.743366 0.002433067
3.89494 411.33478 411.745057 410.976149 0.00243111
3.90374 411.64319 412.085978 411.213048 0.002429288
3.91254 412.32562 412.471323 411.453992 0.002425268
3.92134 412.41241 412.933279 411.69891 0.002424757
3.93015 412.13766 413.529917 411.947706 0.002426374
3.93895 412.70822 414.357236 412.200288 0.002423019
3.94775 414.27975 415.552284 412.456536 0.002413828
3.95655 416.01694 417.277908 412.71632 0.002403748
3.96535 416.53146 419.677803 412.979488 0.002400779
3.97416 417.9588 422.803836 413.245907 0.00239258
3.98296 420.47366 426.531262 413.515411 0.00237827
3.99176 424.62961 430.484467 413.787817 0.002354994
4.00056 429.02295 433.988782 414.062961 0.002330878
4.00937 432.25882 436.140758 414.340637 0.002313429
4.01817 432.71948 436.232424 414.620672 0.002310966
4.02697 429.93976 434.342459 414.902838 0.002325907
4.03577 426.09735 431.260082 415.18694 0.002346882
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33.69892 192.75569 0 0 0
33.70772 189.9106 0 0 0
33.71652 199.69487 0 0 0
33.72532 212.81915 0 0 0
33.73412 213.6828 0 0 0
33.74293 204.78589 0 0 0
33.75173 199.3573 0 0 0
33.76053 200.56868 0 0 0
33.76933 207.13908 0 0 0
33.77813 207.49046 0 0 0
33.78694 204.29088 0 0 0
33.79574 201.81505 0 0 0
33.80454 198.21289 0 0 0
33.81334 193.88713 0 0 0
33.82215 184.69214 0 0 0
33.83095 186.53027 0 0 0
33.83975 192.90678 0 0 0
33.84855 192.36757 0 0 0
33.85735 186.0352 0 0 0
33.86616 194.95236 0 0 0
33.87496 209.86479 0 0 0
33.88376 204.69437 0 0 0
33.89256 208.20836 0 0 0
33.90136 202.29756 0 0 0
33.91017 197.48428 0 0 0
33.91897 196.10645 0 0 0
33.92777 194.5293 0 0 0
33.93657 206.09409 0 0 0
33.94537 207.69556 0 0 0
33.95418 199.36194 0 0 0
33.96298 197.3535 0 0 0
33.97178 199.78456 0 0 0
33.98058 195.39592 0 0 0
33.98939 197.19846 0 0 0
33.99819 198.91463 0 0 0
34.00699 196.41241 0 0 0
34.01579 192.3102 0 0 0
34.02459 198.12669 0 0 0
34.03340 207.42665 0 0 0
34.04220 196.87035 0 0 0
34.05100 185.76334 0 0 0
34.05980 182.90529 0 0 0
34.06860 193.8367 0 0 0
34.07741 205.77719 0 0 0
34.08621 203.85475 0 0 0
34.09501 201.61192 0 0 0
34.10381 202.26938 0 0 0
34.11262 207.2318 0 0 0
34.12142 218.88737 0 0 0
34.13022 223.51598 0 0 0
34.13902 214.54553 0 0 0
34.14782 206.38617 0 0 0
34.15663 204.6178 0 0 0
34.16543 205.9212 0 0 0
34.17423 208.12418 0 0 0
34.18303 204.24565 0 0 0
34.19183 205.90071 0 0 0
34.20064 204.38792 0 0 0
34.20944 210.59166 0 0 0
34.21824 221.25302 0 0 0
34.22704 216.94901 0 0 0
34.23584 204.91605 0 0 0
34.24465 207.26204 0 0 0
34.25345 214.40648 0 0 0
34.26225 211.19553 0 0 0
34.27105 204.96416 0 0 0
34.27986 205.5929 0 0 0
34.28866 211.75636 0 0 0
34.29746 209.2917 0 0 0
34.30626 206.47371 0 0 0
34.31506 200.92758 0 0 0
34.32387 199.64363 0 0 0
34.33267 207.08681 0 0 0
34.34147 210.0009 0 0 0
34.35027 209.69128 0 0 0
34.35907 207.17621 0 0 0
34.36788 206.87964 0 0 0
34.37668 218.17456 0 0 0
34.38548 221.64873 0 0 0
34.39428 210.13489 0 0 0
34.40308 198.85298 0 0 0
34.41189 199.69647 0 0 0
34.42069 205.61131 0 0 0
34.42949 212.00325 0 0 0
34.43829 214.82361 0 0 0
34.44710 215.54977 0 0 0
34.45590 217.17758 0 0 0
34.46470 222.90172 0 0 0
34.47350 214.71828 0 0 0
34.48230 213.84819 0 0 0
34.49111 206.83701 0 0 0
34.49991 203.44681 0 0 0
34.50871 199.60497 0 0 0
34.51751 200.70581 0 0 0
34.52631 209.6851 0 0 0
34.53512 217.04976 0 0 0
34.54392 216.45424 0 0 0
34.55272 215.87361 0 0 0
34.56152 210.92018 0 0 0
34.57033 209.87843 0 0 0
34.57913 210.54736 0 0 0
34.58793 210.42343 0 0 0
34.59673 211.03691 0 0 0
34.60553 207.44206 0 0 0
34.61434 211.00238 0 0 0
34.62314 211.97153 0 0 0
34.63194 208.69109 0 0 0
34.64074 203.07628 0 0 0
34.64954 198.78764 0 0 0
34.65835 204.8605 0 0 0
34.66715 198.42647 0 0 0
34.67595 182.17238 0 0 0
34.68475 189.20491 0 0 0
34.69355 211.28203 0 0 0
34.70236 210.61285 0 0 0
34.71116 218.42441 0 0 0
34.71996 229.61621 0 0 0
34.72876 232.03142 0 0 0
34.73757 225.33826 0 0 0
34.74637 215.16261 0 0 0
34.75517 205.58646 0 0 0
34.76397 204.17905 0 0 0
34.77277 205.4427 0 0 0
34.78158 199.89061 0 0 0
34.79038 195.61752 0 0 0
34.79918 201.28246 0 0 0
34.80798 206.77365 0 0 0
34.81678 221.29056 0 0 0
34.82559 220.27022 0 0 0
34.83439 217.08032 0 0 0
34.84319 218.70927 0 0 0
34.85199 205.84416 0 0 0
34.86079 194.49858 0 0 0
34.86960 189.61203 0 0 0
34.87840 196.91644 0 0 0
34.88720 204.36345 0 0 0
34.89600 216.07739 0 0 0
34.90481 218.66991 0 0 0
34.91361 199.54947 0 0 0
34.92241 183.68254 0 0 0
34.93121 192.41209 0 0 0
34.94001 207.1579 0 0 0
34.94882 210.84804 0 0 0
34.95762 212.3614 0 0 0
34.96642 210.30888 0 0 0
34.97522 207.73135 0 0 0
34.98402 201.29607 0 0 0
34.99283 200.89772 0 0 0
35.00163 207.31764 0 0 0
35.01043 210.15039 0 0 0
35.01923 208.45786 0 0 0
35.02804 204.57013 0 0 0
35.03684 211.97935 0 0 0
35.04564 213.45573 0 0 0
35.05444 214.83545 0 0 0
35.06324 213.24655 0 0 0
35.07205 204.72818 0 0 0
35.08085 211.68785 0 0 0
35.08965 218.00075 0 0 0
35.09845 221.49983 0 0 0
35.10725 224.94632 0 0 0
35.11606 218.74596 0 0 0
35.12486 216.08507 0 0 0
35.13366 215.97505 0 0 0
35.14246 217.58624 0 0 0
35.15126 224.84174 0 0 0
35.16007 228.62462 0 0 0
35.16887 221.51027 0 0 0
35.17767 217.90714 0 0 0
35.18647 210.38347 0 0 0
35.19528 204.72855 0 0 0
35.20408 208.38385 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_024rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031884'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T14:51|clau1_024rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T14:51
_pd_proc_info_datetime           2020-10-21T14:51
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     72
_refine_ls_goodness_of_fit_all   0.247
_refine_ls_shift/su_max          0.0009
_refine_ls_wR_factor_obs         0.00865
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   4.6069(4)
_cell_length_b                   11.5455(7)
_cell_length_c                   4.04391(32)
_cell_angle_alpha                90
_cell_angle_beta                 94.803(3)
_cell_angle_gamma                90
_cell_volume                     214.336(14)
_exptl_crystal_density_diffrn    6.1310
_cell_measurement_temperature    293
_cell_measurement_pressure       2.578e7(5)
_diffrn_ambient_pressure         2.578e7(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2872(7) 0.08550(29) 0.0840(8) 1.000 Uiso 0.0168(16) 4
As2 As 0.3141(6) 0.3580(4) 0.0369(7) 1.000 Uiso 0.0168 4
O3 O 0.4727(18) 0.2198(3) 0.110(5) 1.000 Uiso 0.0168 4
O4 O 0.6544(20) 0.4225(13) 0.1605(14) 1.000 Uiso 0.0168 4
O5 O -0.0837(14) 0.1167(21) 0.1301(12) 1.000 Uiso 0.0168 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.7692(24) 1_555 1_555 yes
As1 O4 1.7719(24) 1_555 4_454 yes
As1 O5 1.7710(24) 1_555 1_555 yes
As2 O3 1.7692(24) 1_555 1_555 yes
As2 O4 1.7698(24) 1_555 1_555 yes
As2 O5 1.7729(24) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 103.2(9) 1_555 1_555 4_454 yes
O3 As1 O5 106.3(9) 1_555 1_555 1_555 yes
O4 As1 O5 81.63(32) 4_454 1_555 1_555 yes
O3 As2 O4 89.4(5) 1_555 1_555 1_555 yes
O3 As2 O5 99.5(13) 1_555 1_555 4_554 yes
O4 As2 O5 84.0(4) 1_555 1_555 4_554 yes
As1 O3 As2 126.1(4) 1_555 1_555 1_555 yes
As1 O4 As2 118.5(3) 4_555 1_555 1_555 yes
As1 O5 As2 117.7(4) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = -0.055(24); 0:0:C(4,4) = 0.201(22); 
    0:0:C(6,-2) = -0.113(28); 0:0:C(2,-2) = -0.077(17); 0:0:C(4,-4) = -0.177(20); 
    0:0:C(2,2) = 0.360(14); 0:0:C(4,0) = 0.090(19); 0:0:C(6,-6) = -0.114(27); 
    0:0:C(6,4) = -0.138(26); 0:0:C(4,2) = -0.019(19); 0:0:C(6,2) = 0.157(27); 
    0:0:C(6,-4) = 0.040(19); 0:0:C(6,0) = -0.310(26); 0:0:C(2,0) = -0.436(14); 
    0:0:C(4,-2) = -0.024(23); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    4.1(5)e3, -6.3(8)e2, 32(4), 1.8(4), 35(11), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.01972
_refine_ls_R_Fsqd_factor         0.04210
_pd_proc_ls_prof_R_factor        0.00572
_pd_proc_ls_prof_wR_factor       0.00865
_gsas_proc_ls_prof_R_B_factor    0.00935
_gsas_proc_ls_prof_wR_B_factor   0.01732
_pd_proc_ls_prof_wR_expected     0.03560
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 30 terms:
    758.0(7), 525.7(24), -413(6), -14084(15), 23088(14), 421160(21), 
    -432764(5), -6.523837(14)e6, 5.979089(10)e6, 5.7577039(9)e7, 
    -5.6409180(12)e7, -3.13551061(20)e8, 3.41115072(8)e8, 1.114138973(20)e9, 
    -1.350889298(5)e9, -2.664226163(11)e9, 3.615162300(8)e9, 
    4.318579333(6)e9, -6.663689095(11)e9, -4.642584959(17)e9, 
    8.483079490(13)e9, 3.058800704(23)e9, -7.333402847(11)e9, 
    -9.07499512(23)e8, 4.112659194(6)e9, -2.01355096(13)e8, -1.350273403(7)e9, 
    2.41003885(8)e8, 1.97078677(21)e8, -5.476662(4)e7, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             165
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              -3
_reflns_limit_l_max              3
_reflns_d_resolution_low         5.773
_reflns_d_resolution_high        1.110

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 96.739807 0 0 0
0.01321 112.25529 0 0 0
0.02202 114.26134 0 0 0
0.03083 113.05487 0 0 0
0.03963 110.8505 0 0 0
0.04844 109.05149 0 0 0
0.05725 107.2165 0 0 0
0.06605 107.25352 0 0 0
0.07486 106.58575 0 0 0
0.08367 105.65012 0 0 0
0.09248 106.66456 0 0 0
0.10128 107.10622 0 0 0
0.11009 107.33085 0 0 0
0.11890 106.08844 0 0 0
0.12770 105.40874 0 0 0
0.13651 105.26678 0 0 0
0.14532 104.98492 0 0 0
0.15413 104.86152 0 0 0
0.16293 106.12873 0 0 0
0.17174 106.1715 0 0 0
0.18055 106.71881 0 0 0
0.18935 106.2737 0 0 0
0.19816 106.59644 0 0 0
0.20697 105.8675 0 0 0
0.21578 104.99417 0 0 0
0.22458 106.26077 0 0 0
0.23339 107.45352 0 0 0
0.24220 107.50703 0 0 0
0.25100 106.60008 0 0 0
0.25981 106.87082 0 0 0
0.26862 106.73214 0 0 0
0.27743 107.53115 0 0 0
0.28623 107.02901 0 0 0
0.29504 106.62694 0 0 0
0.30385 107.8699 0 0 0
0.31265 110.25418 0 0 0
0.32146 110.24946 0 0 0
0.33027 109.796 0 0 0
0.33908 109.87531 0 0 0
0.34788 111.20074 0 0 0
0.35669 111.07552 0 0 0
0.36550 109.63926 0 0 0
0.37430 108.44827 0 0 0
0.38311 109.30788 0 0 0
0.39192 108.92265 0 0 0
0.40073 108.70267 0 0 0
0.40953 108.68332 0 0 0
0.41834 109.64022 0 0 0
0.42715 109.71897 0 0 0
0.43595 109.99931 0 0 0
0.44476 110.75852 0 0 0
0.45357 110.2117 0 0 0
0.46238 108.89198 0 0 0
0.47118 107.39268 0 0 0
0.47999 107.28155 0 0 0
0.48880 106.965 0 0 0
0.49760 107.2952 0 0 0
0.50641 108.00969 0 0 0
0.51522 108.22432 0 0 0
0.52403 108.30386 0 0 0
0.53283 108.7723 0 0 0
0.54164 110.21205 0 0 0
0.55045 109.39321 0 0 0
0.55926 109.31946 0 0 0
0.56806 109.1412 0 0 0
0.57687 109.29021 0 0 0
0.58568 109.90139 0 0 0
0.59448 109.966 0 0 0
0.60329 109.57433 0 0 0
0.61210 110.15426 0 0 0
0.62091 110.80548 0 0 0
0.62971 111.02052 0 0 0
0.63852 109.9623 0 0 0
0.64733 109.40565 0 0 0
0.65613 111.03379 0 0 0
0.66494 111.28878 0 0 0
0.67375 110.5419 0 0 0
0.68256 109.92633 0 0 0
0.69136 110.28226 0 0 0
0.70017 109.97292 0 0 0
0.70898 109.54668 0 0 0
0.71778 108.94254 0 0 0
0.72659 110.1424 0 0 0
0.73540 110.51723 0 0 0
0.74421 110.9437 0 0 0
0.75301 111.62019 0 0 0
0.76182 111.55706 0 0 0
0.77063 110.73966 0 0 0
0.77943 111.111 0 0 0
0.78824 112.52538 0 0 0
0.79705 112.31589 0 0 0
0.80586 112.24283 0 0 0
0.81466 112.48872 0 0 0
0.82347 113.48581 0 0 0
0.83228 113.63159 0 0 0
0.84108 114.20537 0 0 0
0.84989 114.55666 0 0 0
0.85870 114.19318 0 0 0
0.86751 114.02644 0 0 0
0.87631 114.89771 0 0 0
0.88512 116.15537 0 0 0
0.89393 116.93578 0 0 0
0.90273 118.88908 0 0 0
0.91154 121.64653 0 0 0
0.92035 125.03921 0 0 0
0.92916 127.37435 0 0 0
0.93796 126.10452 0 0 0
0.94677 123.48441 0 0 0
0.95558 123.04789 0 0 0
0.96438 126.63132 0 0 0
0.97319 128.17552 0 0 0
0.98200 127.42065 0 0 0
0.99081 127.49585 0 0 0
0.99961 131.89859 0 0 0
1.00842 137.17023 0 0 0
1.01723 141.31296 0 0 0
1.02604 142.11555 0 0 0
1.03484 150.23773 0 0 0
1.04365 159.5518 0 0 0
1.05246 167.90385 0 0 0
1.06126 172.68312 0 0 0
1.07007 184.35747 0 0 0
1.07888 190.55777 0 0 0
1.08769 194.91699 0 0 0
1.09649 200.86444 0 0 0
1.10530 210.98232 0 0 0
1.11411 219.32271 0 0 0
1.12291 225.39804 0 0 0
1.13172 231.99782 0 0 0
1.14053 236.42398 0 0 0
1.14934 238.71082 0 0 0
1.15814 240.7039 0 0 0
1.16695 243.53514 0 0 0
1.17576 246.87746 0 0 0
1.18456 248.92326 0 0 0
1.19337 249.79184 0 0 0
1.20218 250.15233 0 0 0
1.21099 251.64711 0 0 0
1.21979 254.65517 0 0 0
1.22860 257.66885 0 0 0
1.23741 259.75226 0 0 0
1.24621 261.31625 0 0 0
1.25502 262.51599 0 0 0
1.26383 263.84576 0 0 0
1.27264 264.93341 0 0 0
1.28144 267.03638 0 0 0
1.29025 270.14401 0 0 0
1.29906 272.41605 0 0 0
1.30786 272.9501 0 0 0
1.31667 273.69727 0 0 0
1.32548 274.3967 0 0 0
1.33429 276.30978 0 0 0
1.34309 278.99957 0 0 0
1.35190 281.43161 0 0 0
1.36071 283.49301 0 0 0
1.36951 284.38562 0 0 0
1.37832 285.29654 0 0 0
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31.17297 872.55914 0 0 0
31.18177 872.99469 0 0 0
31.19058 873.16638 0 0 0
31.19939 875.54651 0 0 0
31.20819 876.6803 0 0 0
31.21700 874.96271 0 0 0
31.22581 873.27704 0 0 0
31.23462 872.19873 0 0 0
31.24342 871.52667 0 0 0
31.25223 871.86621 0 0 0
31.26104 871.17535 0 0 0
31.26985 868.96436 0 0 0
31.27865 869.38226 0 0 0
31.28746 871.61938 0 0 0
31.29627 872.99438 0 0 0
31.30507 873.87396 0 0 0
31.31388 870.89276 0 0 0
31.32269 869.56268 0 0 0
31.33150 871.84338 0 0 0
31.34030 875.18634 0 0 0
31.34911 874.83191 0 0 0
31.35792 873.3111 0 0 0
31.36672 872.52142 0 0 0
31.37553 873.50378 0 0 0
31.38434 873.23779 0 0 0
31.39315 872.59583 0 0 0
31.40195 872.78027 0 0 0
31.41076 872.13721 0 0 0
31.41957 872.66553 0 0 0
31.42837 872.17743 0 0 0
31.43718 871.04742 0 0 0
31.44599 871.72339 0 0 0
31.45480 873.59241 0 0 0
31.46360 873.97168 0 0 0
31.47241 871.33197 0 0 0
31.48122 869.46814 0 0 0
31.49002 870.18427 0 0 0
31.49883 870.0116 0 0 0
31.50764 870.68488 0 0 0
31.51645 869.84686 0 0 0
31.52525 868.5769 0 0 0
31.53406 868.16876 0 0 0
31.54287 866.57977 0 0 0
31.55167 866.86365 0 0 0
31.56048 868.04547 0 0 0
31.56929 867.45526 0 0 0
31.57810 867.33093 0 0 0
31.58690 866.82245 0 0 0
31.59571 864.83722 0 0 0
31.60452 864.46973 0 0 0
31.61332 867.23511 0 0 0
31.62213 867.97412 0 0 0
31.63094 866.65137 0 0 0
31.63975 864.98022 0 0 0
31.64855 864.93134 0 0 0
31.65736 866.09576 0 0 0
31.66617 868.06909 0 0 0
31.67497 870.09827 0 0 0
31.68378 864.84283 0 0 0
31.69259 861.16553 0 0 0
31.70140 861.04163 0 0 0
31.71020 859.41669 0 0 0
31.71901 860.76147 0 0 0
31.72782 859.38666 0 0 0
31.73663 858.65436 0 0 0
31.74543 860.61871 0 0 0
31.75424 859.55511 0 0 0
31.76305 859.43036 0 0 0
31.77185 859.6969 0 0 0
31.78066 861.68115 0 0 0
31.78947 860.18921 0 0 0
31.79828 856.76746 0 0 0
31.80708 856.03986 0 0 0
31.81589 858.07794 0 0 0
31.82470 859.59863 0 0 0
31.83350 857.92102 0 0 0
31.84231 856.2121 0 0 0
31.85112 856.32361 0 0 0
31.85993 858.45117 0 0 0
31.86873 858.58044 0 0 0
31.87754 855.09595 0 0 0
31.88635 854.91547 0 0 0
31.89515 856.03687 0 0 0
31.90396 858.21338 0 0 0
31.91277 853.02448 0 0 0
31.92158 848.37231 0 0 0
31.93038 851.8031 0 0 0
31.93919 854.35333 0 0 0
31.94800 852.70654 0 0 0
31.95680 854.047 0 0 0
31.96561 856.40961 0 0 0
31.97442 853.97992 0 0 0
31.98323 848.59705 0 0 0
31.99203 846.92731 0 0 0
32.00084 850.68622 0 0 0
32.00965 851.34247 0 0 0
32.01846 850.45612 0 0 0
32.02726 851.13367 0 0 0
32.03607 853.15247 0 0 0
32.04488 852.30884 0 0 0
32.05368 848.3028 0 0 0
32.06249 847.80005 0 0 0
32.07130 850.27197 0 0 0
32.08011 852.83801 0 0 0
32.08891 851.70947 0 0 0
32.09772 848.85004 0 0 0
32.10652 844.60358 0 0 0
32.11533 842.23187 0 0 0
32.12414 843.25665 0 0 0
32.13295 840.30981 0 0 0
32.14175 838.63934 0 0 0
32.15056 843.35864 0 0 0
32.15937 843.2287 0 0 0
32.16817 837.82825 0 0 0
32.17698 837.26599 0 0 0
32.18579 839.18665 0 0 0
32.19460 838.29138 0 0 0
32.20340 837.39111 0 0 0
32.21221 838.70404 0 0 0
32.22102 840.4809 0 0 0
32.22983 840.30377 0 0 0
32.23863 838.47144 0 0 0
32.24744 834.2525 0 0 0
32.25625 835.57819 0 0 0
32.26506 837.45831 0 0 0
32.27386 837.31659 0 0 0
32.28267 839.41461 0 0 0
32.29148 838.74573 0 0 0
32.30029 834.36743 0 0 0
32.30909 828.4809 0 0 0
32.31790 827.70319 0 0 0
32.32671 831.03693 0 0 0
32.33551 831.02252 0 0 0
32.34432 831.09833 0 0 0
32.35313 833.96588 0 0 0
32.36194 839.49219 0 0 0
32.37074 836.11157 0 0 0
32.37955 832.94 0 0 0
32.38835 824.34357 0 0 0
32.39716 824.14557 0 0 0
32.40597 832.05798 0 0 0
32.41478 828.66821 0 0 0
32.42358 822.45642 0 0 0
32.43239 822.11182 0 0 0
32.44120 818.87659 0 0 0
32.45000 818.36469 0 0 0
32.45881 825.11108 0 0 0
32.46762 829.21405 0 0 0
32.47643 823.35181 0 0 0
32.48523 823.96277 0 0 0
32.49404 823.78009 0 0 0
32.50285 814.95135 0 0 0
32.51165 809.3382 0 0 0
32.52046 806.10449 0 0 0
32.52927 809.8363 0 0 0
32.53808 817.20453 0 0 0
32.54688 816.20801 0 0 0
32.55569 810.98419 0 0 0
32.56450 805.48724 0 0 0
32.57331 796.36786 0 0 0
32.58211 802.87091 0 0 0
32.59092 809.82178 0 0 0
32.59973 798.33264 0 0 0
32.60854 792.79828 0 0 0
32.61734 798.69922 0 0 0
32.62615 806.31793 0 0 0
32.63496 792.96637 0 0 0
32.64376 790.48523 0 0 0
32.65257 795.67908 0 0 0
32.66138 790.16705 0 0 0
32.67018 786.8183 0 0 0
32.67899 788.47491 0 0 0
32.68780 778.08038 0 0 0
32.69661 774.40112 0 0 0
32.70541 777.86475 0 0 0
32.71422 775.78638 0 0 0
32.72303 768.79297 0 0 0
32.73183 763.23639 0 0 0
32.74064 747.15979 0 0 0
32.74945 728.49188 0 0 0
32.75825 728.01263 0 0 0
32.76706 715.84589 0 0 0
32.77587 699.47827 0 0 0
32.78468 687.88025 0 0 0
32.79348 681.56946 0 0 0
32.80229 665.59161 0 0 0
32.81110 639.23853 0 0 0
32.81991 605.36926 0 0 0
32.82871 560.09882 0 0 0
32.83752 484.42416 0 0 0
32.84633 411.38635 0 0 0
32.85514 285.0712 0 0 0
32.86394 168.85214 0 0 0
32.87275 163.18823 0 0 0
32.88156 163.75999 0 0 0
32.89037 161.43834 0 0 0
32.89917 165.9814 0 0 0
32.90798 168.05823 0 0 0
32.91679 164.58478 0 0 0
32.92559 168.07816 0 0 0
32.93440 171.99319 0 0 0
32.94321 169.98088 0 0 0
32.95202 172.15273 0 0 0
32.96082 175.77895 0 0 0
32.96963 180.00204 0 0 0
32.97844 182.1237 0 0 0
32.98724 181.57153 0 0 0
32.99605 180.77713 0 0 0
33.00486 180.60631 0 0 0
33.01366 168.23518 0 0 0
33.02247 157.93918 0 0 0
33.03128 160.50314 0 0 0
33.04008 164.44783 0 0 0
33.04889 170.1407 0 0 0
33.05770 181.74687 0 0 0
33.06650 182.91818 0 0 0
33.07531 173.86655 0 0 0
33.08412 166.29646 0 0 0
33.09293 166.95773 0 0 0
33.10173 170.71664 0 0 0
33.11054 173.88702 0 0 0
33.11935 177.41194 0 0 0
33.12816 185.3362 0 0 0
33.13696 188.95891 0 0 0
33.14577 190.21957 0 0 0
33.15458 186.77908 0 0 0
33.16339 175.45105 0 0 0
33.17219 168.23595 0 0 0
33.18100 157.69128 0 0 0
33.18981 148.38179 0 0 0
33.19862 147.46983 0 0 0
33.20742 160.69008 0 0 0
33.21623 169.54111 0 0 0
33.22504 168.14156 0 0 0
33.23385 170.58823 0 0 0
33.24265 177.90756 0 0 0
33.25146 179.90552 0 0 0
33.26026 176.57323 0 0 0
33.26907 172.26933 0 0 0
33.27788 170.78033 0 0 0
33.28669 171.73766 0 0 0
33.29549 183.2171 0 0 0
33.30430 193.33809 0 0 0
33.31311 182.759 0 0 0
33.32191 164.2 0 0 0
33.33072 163.99629 0 0 0
33.33953 175.23914 0 0 0
33.34833 171.23491 0 0 0
33.35714 162.73474 0 0 0
33.36595 165.69714 0 0 0
33.37476 160.37834 0 0 0
33.38356 154.30411 0 0 0
33.39237 164.65269 0 0 0
33.40118 178.89067 0 0 0
33.40999 182.75044 0 0 0
33.41879 186.48102 0 0 0
33.42760 184.57193 0 0 0
33.43641 173.8463 0 0 0
33.44522 165.48795 0 0 0
33.45402 163.93855 0 0 0
33.46283 171.64897 0 0 0
33.47164 181.8745 0 0 0
33.48045 184.55785 0 0 0
33.48925 181.26758 0 0 0
33.49806 185.93707 0 0 0
33.50687 190.84688 0 0 0
33.51568 184.89842 0 0 0
33.52448 181.88507 0 0 0
33.53329 182.69334 0 0 0
33.54210 179.74698 0 0 0
33.55090 173.51694 0 0 0
33.55971 175.04669 0 0 0
33.56852 179.8557 0 0 0
33.57732 184.93085 0 0 0
33.58613 178.26637 0 0 0
33.59494 173.65172 0 0 0
33.60375 161.29471 0 0 0
33.61255 156.95253 0 0 0
33.62136 156.99336 0 0 0
33.63016 162.95392 0 0 0
33.63897 175.77431 0 0 0
33.64778 183.55095 0 0 0
33.65659 175.89648 0 0 0
33.66539 170.18517 0 0 0
33.67420 172.76115 0 0 0
33.68301 184.28409 0 0 0
33.69181 191.67393 0 0 0
33.70062 186.22778 0 0 0
33.70943 180.40439 0 0 0
33.71824 187.31389 0 0 0
33.72704 195.94418 0 0 0
33.73585 201.62056 0 0 0
33.74466 195.42084 0 0 0
33.75347 183.24162 0 0 0
33.76227 182.98761 0 0 0
33.77108 182.01282 0 0 0
33.77989 169.23441 0 0 0
33.78870 160.31297 0 0 0
33.79750 168.4895 0 0 0
33.80631 174.68535 0 0 0
33.81512 175.03517 0 0 0
33.82393 180.57191 0 0 0
33.83273 185.89935 0 0 0
33.84154 188.26486 0 0 0
33.85035 183.17487 0 0 0
33.85915 179.68723 0 0 0
33.86796 177.77251 0 0 0
33.87677 178.41982 0 0 0
33.88557 187.8688 0 0 0
33.89438 189.67781 0 0 0
33.90319 184.78941 0 0 0
33.91199 186.25594 0 0 0
33.92080 187.02068 0 0 0
33.92961 186.73578 0 0 0
33.93842 191.9971 0 0 0
33.94722 193.84938 0 0 0
33.95603 182.89287 0 0 0
33.96484 172.34544 0 0 0
33.97364 172.35809 0 0 0
33.98245 182.84491 0 0 0
33.99126 179.97327 0 0 0
34.00007 178.45804 0 0 0
34.00887 185.1178 0 0 0
34.01768 198.24751 0 0 0
34.02649 199.86288 0 0 0
34.03530 191.72017 0 0 0
34.04410 195.38774 0 0 0
34.05291 200.11749 0 0 0
34.06172 204.5542 0 0 0
34.07053 206.63962 0 0 0
34.07933 210.19548 0 0 0
34.08814 200.10129 0 0 0
34.09695 187.72215 0 0 0
34.10575 185.84384 0 0 0
34.11456 186.68752 0 0 0
34.12337 188.23174 0 0 0
34.13217 198.42648 0 0 0
34.14098 205.71439 0 0 0
34.14979 200.87318 0 0 0
34.15860 206.30473 0 0 0
34.16740 200.18544 0 0 0
34.17621 193.18703 0 0 0
34.18502 188.9772 0 0 0
34.19382 192.49234 0 0 0
34.20263 201.29237 0 0 0
34.21144 195.67789 0 0 0
34.22024 184.76927 0 0 0
34.22905 175.64948 0 0 0
34.23786 171.26221 0 0 0
34.24667 174.26366 0 0 0
34.25547 176.12619 0 0 0
34.26428 184.7506 0 0 0
34.27309 192.35909 0 0 0
34.28189 195.14587 0 0 0
34.29070 198.50735 0 0 0
34.29951 200.92354 0 0 0
34.30832 203.24469 0 0 0
34.31712 200.45235 0 0 0
34.32593 207.99597 0 0 0
34.33474 212.54048 0 0 0
34.34355 212.68953 0 0 0
34.35235 207.89331 0 0 0
34.36116 193.328 0 0 0
34.36997 191.53398 0 0 0
34.37878 197.63895 0 0 0
34.38758 199.09261 0 0 0
34.39639 195.32375 0 0 0
34.40520 195.97958 0 0 0
34.41401 197.26596 0 0 0
34.42281 196.55835 0 0 0
34.43162 197.63588 0 0 0
34.44043 197.87662 0 0 0
34.44923 197.12758 0 0 0
34.45804 194.17436 0 0 0
34.46685 197.22949 0 0 0
34.47566 201.84663 0 0 0
34.48446 201.03096 0 0 0
34.49327 197.21242 0 0 0
34.50207 201.97411 0 0 0
34.51088 206.19104 0 0 0
34.51969 204.65967 0 0 0
34.52850 202.00008 0 0 0
34.53730 196.88524 0 0 0
34.54611 202.92406 0 0 0
34.55492 210.47388 0 0 0
34.56372 207.47215 0 0 0
34.57253 209.35599 0 0 0
34.58134 212.60788 0 0 0
34.59015 215.73045 0 0 0
34.59895 223.2834 0 0 0
34.60776 227.32051 0 0 0
34.61657 218.05154 0 0 0
34.62538 205.01498 0 0 0
34.63418 196.05052 0 0 0
34.64299 199.30353 0 0 0
34.65180 202.5386 0 0 0
34.66060 202.26251 0 0 0
34.66941 204.52657 0 0 0
34.67822 204.34494 0 0 0
34.68703 203.63986 0 0 0
34.69583 204.18066 0 0 0
34.70464 211.93291 0 0 0
34.71345 230.13724 0 0 0
34.72226 212.08609 0 0 0
34.73106 179.78444 0 0 0
34.73987 183.35129 0 0 0
34.74868 198.7552 0 0 0
34.75748 205.9225 0 0 0
34.76629 217.04456 0 0 0
34.77510 224.20128 0 0 0
34.78390 208.30482 0 0 0
34.79271 205.5432 0 0 0
34.80152 206.23798 0 0 0
34.81033 201.2529 0 0 0
34.81913 213.5457 0 0 0
34.82794 225.40881 0 0 0
34.83675 229.52528 0 0 0
34.84555 239.68671 0 0 0
34.85436 229.26465 0 0 0
34.86317 197.23367 0 0 0
34.87197 185.44493 0 0 0
34.88078 204.89085 0 0 0
34.88959 209.3531 0 0 0
34.89840 205.11473 0 0 0
34.90720 222.42856 0 0 0
34.91601 238.05688 0 0 0
34.92482 248.82333 0 0 0
34.93363 238.57213 0 0 0
34.94243 212.12416 0 0 0
34.95124 192.47617 0 0 0
34.96005 190.5865 0 0 0
34.96886 200.09578 0 0 0
34.97766 206.33803 0 0 0
34.98647 205.81499 0 0 0
34.99528 209.24017 0 0 0
35.00409 208.24417 0 0 0
35.01289 206.17682 0 0 0
35.02170 200.99599 0 0 0
35.03051 202.99979 0 0 0
35.03931 202.10872 0 0 0
35.04812 204.61475 0 0 0
35.05693 210.61545 0 0 0
35.06573 213.5984 0 0 0
35.07454 209.99805 0 0 0
35.08335 212.81131 0 0 0
35.09215 220.74205 0 0 0
35.10096 221.68649 0 0 0
35.10977 217.4294 0 0 0
35.11858 209.85643 0 0 0
35.12738 206.45421 0 0 0
35.13619 212.35965 0 0 0
35.14500 221.2728 0 0 0
35.15380 222.23476 0 0 0
35.16261 221.46591 0 0 0
35.17142 212.37271 0 0 0
35.18023 209.26486 0 0 0
35.18903 212.81624 0 0 0
35.19784 210.18991 0 0 0
35.20665 207.22572 0 0 0
35.21545 206.48766 0 0 0
35.22426 214.95766 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_015rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031876'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T11:59|clau1_015rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T11:59
_pd_proc_info_datetime           2020-10-21T11:59
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     57
_refine_ls_goodness_of_fit_all   0.736
_refine_ls_shift/su_max          0.0001
_refine_ls_wR_factor_obs         0.02549
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   4.7786(7)
_cell_length_b                   11.9057(5)
_cell_length_c                   4.1994(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.695(6)
_cell_angle_gamma                90
_cell_volume                     238.110(21)
_exptl_crystal_density_diffrn    5.5189
_cell_measurement_temperature    293
_cell_measurement_pressure       1.406e7(11)
_diffrn_ambient_pressure         1.406e7(11)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2840(8) 0.08812(30) 0.0617(10) 1.000 Uiso 0.0139(21) 4
As2 As 0.3274(7) 0.3574(4) 0.0236(10) 1.000 Uiso 0.0139 4
O3 O 0.434(4) 0.2213(6) 0.153(6) 1.000 Uiso 0.0139 4
O4 O 0.6594(23) 0.4143(14) 0.1501(23) 1.000 Uiso 0.0139 4
O5 O -0.0638(25) 0.1241(22) 0.1328(24) 1.000 Uiso 0.0139 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.769(7) 1_555 1_555 yes
As1 O4 1.782(7) 1_555 4_454 yes
As1 O5 1.765(7) 1_555 1_555 yes
As2 O3 1.771(7) 1_555 1_555 yes
As2 O4 1.766(7) 1_555 1_555 yes
As2 O5 1.775(7) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 108.8(10) 1_555 1_555 4_454 yes
O3 As1 O5 96.7(12) 1_555 1_555 1_555 yes
O4 As1 O5 85.6(6) 4_454 1_555 1_555 yes
O3 As2 O4 91.7(7) 1_555 1_555 1_555 yes
O3 As2 O5 107.3(15) 1_555 1_555 4_554 yes
O4 As2 O5 84.6(6) 1_555 1_555 4_554 yes
As1 O3 As2 130.7(8) 1_555 1_555 1_555 yes
As1 O4 As2 120.4(7) 4_555 1_555 1_555 yes
As1 O5 As2 122.5(8) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = -0.205(30); 0:0:C(4,4) = 0.572(29); 
    0:0:C(6,-2) = -0.09(3); 0:0:C(2,-2) = -0.013(18); 0:0:C(4,-4) = 0.110(26); 
    0:0:C(2,2) = 0.333(20); 0:0:C(4,0) = 0.055(24); 0:0:C(6,-6) = -0.35(4); 
    0:0:C(6,4) = 0.07(3); 0:0:C(4,2) = -0.029(24); 0:0:C(6,2) = 0.24(3); 
    0:0:C(6,-4) = -0.093(26); 0:0:C(6,0) = -0.16(3); 0:0:C(2,0) = 0.265(19); 
    0:0:C(4,-2) = -0.528(29); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    2.0(4)e3, -6(5)e1, 1.6(21), 17.7(4), 8(12), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.03495
_refine_ls_R_Fsqd_factor         0.05581
_pd_proc_ls_prof_R_factor        0.01546
_pd_proc_ls_prof_wR_factor       0.02547
_gsas_proc_ls_prof_R_B_factor    0.02869
_gsas_proc_ls_prof_wR_B_factor   0.05320
_pd_proc_ls_prof_wR_expected     0.03508
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 15 terms:
    726.5(20), 441(7), 68(31), -1.36(6)e3, 2.44(15)e3, 9.36(11)e3, 
    -2.539(20)e4, -28573(25), 8.557(10)e4, 4.174(10)e4, -1.3499(17)e5, 
    -2.929(8)e4, 1.0231(21)e5, 7.96(11)e3, -3.010(21)e4, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             182
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              -3
_reflns_limit_l_max              3
_reflns_d_resolution_low         5.953
_reflns_d_resolution_high        1.106

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 115.97303 0 0 0
0.01320 111.3387 0 0 0
0.02201 112.69579 0 0 0
0.03081 116.38974 0 0 0
0.03961 116.30412 0 0 0
0.04841 112.22437 0 0 0
0.05721 103.32552 0 0 0
0.06602 104.23131 0 0 0
0.07482 111.51225 0 0 0
0.08362 115.0219 0 0 0
0.09242 114.41209 0 0 0
0.10122 113.28314 0 0 0
0.11003 110.26906 0 0 0
0.11883 107.95936 0 0 0
0.12763 107.9376 0 0 0
0.13643 108.00277 0 0 0
0.14523 106.31442 0 0 0
0.15404 104.60239 0 0 0
0.16284 105.12254 0 0 0
0.17164 107.52209 0 0 0
0.18044 109.30092 0 0 0
0.18925 108.33652 0 0 0
0.19805 106.04958 0 0 0
0.20685 106.40683 0 0 0
0.21565 105.73955 0 0 0
0.22445 106.63757 0 0 0
0.23326 108.99358 0 0 0
0.24206 111.7738 0 0 0
0.25086 111.83852 0 0 0
0.25966 111.91931 0 0 0
0.26846 112.41528 0 0 0
0.27727 113.63563 0 0 0
0.28607 112.74648 0 0 0
0.29487 113.91211 0 0 0
0.30367 114.23988 0 0 0
0.31248 114.00417 0 0 0
0.32128 113.08924 0 0 0
0.33008 113.36073 0 0 0
0.33888 114.64053 0 0 0
0.34768 115.593 0 0 0
0.35649 115.71268 0 0 0
0.36529 115.2451 0 0 0
0.37409 114.12209 0 0 0
0.38289 112.7897 0 0 0
0.39169 111.77579 0 0 0
0.40050 113.00799 0 0 0
0.40930 113.30125 0 0 0
0.41810 112.13056 0 0 0
0.42690 111.24223 0 0 0
0.43570 111.65606 0 0 0
0.44451 111.8353 0 0 0
0.45331 111.10219 0 0 0
0.46211 110.43054 0 0 0
0.47091 111.89139 0 0 0
0.47972 111.82296 0 0 0
0.48852 111.50256 0 0 0
0.49732 111.07667 0 0 0
0.50612 110.72825 0 0 0
0.51492 111.17704 0 0 0
0.52373 110.77741 0 0 0
0.53253 110.3121 0 0 0
0.54133 110.63126 0 0 0
0.55013 110.40784 0 0 0
0.55893 109.66384 0 0 0
0.56774 109.14563 0 0 0
0.57654 110.28458 0 0 0
0.58534 110.71945 0 0 0
0.59414 111.13292 0 0 0
0.60295 111.82757 0 0 0
0.61175 111.29907 0 0 0
0.62055 111.25113 0 0 0
0.62935 111.2325 0 0 0
0.63815 112.3187 0 0 0
0.64696 111.19956 0 0 0
0.65576 110.94603 0 0 0
0.66456 111.3835 0 0 0
0.67336 112.27985 0 0 0
0.68216 112.40965 0 0 0
0.69097 111.2036 0 0 0
0.69977 110.41125 0 0 0
0.70857 111.62226 0 0 0
0.71737 112.7599 0 0 0
0.72617 114.05694 0 0 0
0.73498 113.97609 0 0 0
0.74378 112.99662 0 0 0
0.75258 112.01442 0 0 0
0.76138 111.52873 0 0 0
0.77019 111.40707 0 0 0
0.77899 112.14114 0 0 0
0.78779 112.41996 0 0 0
0.79659 113.05956 0 0 0
0.80539 113.13311 0 0 0
0.81420 112.89348 0 0 0
0.82300 113.20288 0 0 0
0.83180 114.35908 0 0 0
0.84060 115.1005 0 0 0
0.84940 115.8236 0 0 0
0.85821 116.57412 0 0 0
0.86701 117.04596 0 0 0
0.87581 118.29237 0 0 0
0.88461 118.01874 0 0 0
0.89342 117.69991 0 0 0
0.90222 118.18766 0 0 0
0.91102 120.58634 0 0 0
0.91982 122.86207 0 0 0
0.92862 124.77221 0 0 0
0.93743 125.00676 0 0 0
0.94623 126.09694 0 0 0
0.95503 127.35295 0 0 0
0.96383 129.23169 0 0 0
0.97263 129.57115 0 0 0
0.98144 131.92776 0 0 0
0.99024 135.0437 0 0 0
0.99904 140.68047 0 0 0
1.00784 147.13184 0 0 0
1.01664 151.9969 0 0 0
1.02545 155.90756 0 0 0
1.03425 163.95313 0 0 0
1.04305 171.10341 0 0 0
1.05185 176.01756 0 0 0
1.06066 180.23215 0 0 0
1.06946 190.74272 0 0 0
1.07826 196.62921 0 0 0
1.08706 201.43787 0 0 0
1.09586 205.72008 0 0 0
1.10467 210.88672 0 0 0
1.11347 217.25378 0 0 0
1.12227 223.10643 0 0 0
1.13107 228.54201 0 0 0
1.13987 232.58884 0 0 0
1.14868 236.98286 0 0 0
1.15748 240.26427 0 0 0
1.16628 242.66069 0 0 0
1.17508 244.41965 0 0 0
1.18389 247.05557 0 0 0
1.19269 249.72682 0 0 0
1.20149 252.80797 0 0 0
1.21029 254.28146 0 0 0
1.21909 255.64101 0 0 0
1.22790 257.11426 0 0 0
1.23670 259.86624 0 0 0
1.24550 262.20206 0 0 0
1.25430 265.3999 0 0 0
1.26310 267.16342 0 0 0
1.27191 267.49564 0 0 0
1.28071 267.01093 0 0 0
1.28951 269.00241 0 0 0
1.29831 271.95352 0 0 0
1.30711 274.05563 0 0 0
1.31592 275.87354 0 0 0
1.32472 276.85428 0 0 0
1.33352 277.95557 0 0 0
1.34232 278.1015 0 0 0
1.35113 280.04825 0 0 0
1.35993 282.60779 0 0 0
1.36873 284.86594 0 0 0
1.37753 286.66528 0 0 0
1.38633 286.6965 0 0 0
1.39514 286.9389 0 0 0
1.40394 287.81161 0 0 0
1.41274 289.81808 0 0 0
1.42154 291.74527 0 0 0
1.43034 292.21725 0 0 0
1.43915 292.90973 0 0 0
1.44795 294.71747 0 0 0
1.45675 295.83612 0 0 0
1.46555 295.60107 0 0 0
1.47436 296.20297 0 0 0
1.48316 298.34583 0 0 0
1.49196 300.59589 0 0 0
1.50076 302.17795 0 0 0
1.50956 302.36615 0 0 0
1.51837 303.18152 0 0 0
1.52717 305.09418 0 0 0
1.53597 305.66141 0 0 0
1.54477 306.17868 0 0 0
1.55357 306.71561 0 0 0
1.56238 308.18259 0 0 0
1.57118 308.63684 0 0 0
1.57998 308.50903 0 0 0
1.58878 309.31845 0 0 0
1.59758 310.09424 0 0 0
1.60639 311.05334 0 0 0
1.61519 312.14319 0 0 0
1.62399 313.38657 0 0 0
1.63279 313.86807 0 0 0
1.64160 314.57941 0 0 0
1.65040 314.64832 0 0 0
1.65920 315.1991 0 0 0
1.66800 317.79333 0 0 0
1.67680 319.46326 0 0 0
1.68561 320.34235 0 0 0
1.69441 320.58572 0 0 0
1.70321 320.36996 0 0 0
1.71201 321.50833 0 0 0
1.72081 321.68597 0 0 0
1.72962 322.65604 0 0 0
1.73842 323.31516 0 0 0
1.74722 324.62396 0 0 0
1.75602 325.05328 0 0 0
1.76483 325.83533 0 0 0
1.77363 326.25507 0 0 0
1.78243 326.84985 0 0 0
1.79123 326.3028 0 0 0
1.80003 327.01929 0 0 0
1.80884 328.46414 0 0 0
1.81764 330.54419 0 0 0
1.82644 330.73526 0 0 0
1.83524 330.51581 0 0 0
1.84404 330.52979 0 0 0
1.85285 331.02515 0 0 0
1.86165 331.25241 0 0 0
1.87045 331.46594 0 0 0
1.87925 332.79388 0 0 0
1.88805 333.58136 0 0 0
1.89686 335.24518 0 0 0
1.90566 335.62451 0 0 0
1.91446 336.28519 0 0 0
1.92326 336.56186 0 0 0
1.93207 337.6384 0 0 0
1.94087 337.20483 0 0 0
1.94967 337.88358 0 0 0
1.95847 339.04904 0 0 0
1.96727 339.85318 0 0 0
1.97608 340.23099 0 0 0
1.98488 340.98013 0 0 0
1.99368 342.0015 0 0 0
2.00248 342.67664 0 0 0
2.01128 342.64584 0 0 0
2.02009 343.36517 0 0 0
2.02889 343.79596 0 0 0
2.03769 344.41782 0 0 0
2.04649 344.91104 0 0 0
2.05530 346.50586 0 0 0
2.06410 347.92215 0 0 0
2.07290 348.02368 0 0 0
2.08170 348.68451 0 0 0
2.09050 349.14124 0 0 0
2.09931 349.45862 0 0 0
2.10811 349.85364 0 0 0
2.11691 350.46484 0 0 0
2.12571 351.40463 0 0 0
2.13451 352.7998 0 0 0
2.14332 353.55496 0 0 0
2.15212 353.71347 0 0 0
2.16092 353.75793 0 0 0
2.16972 354.11551 0 0 0
2.17852 353.87341 0 0 0
2.18733 354.11462 0 0 0
2.19613 355.51801 0 0 0
2.20493 356.2059 0 0 0
2.21373 356.5506 0 0 0
2.22254 356.98294 0 0 0
2.23134 356.65811 0 0 0
2.24014 356.13898 0 0 0
2.24894 356.07678 0 0 0
2.25774 356.38193 0 0 0
2.26655 357.16092 0 0 0
2.27535 357.9241 0 0 0
2.28415 359.79462 0 0 0
2.29295 360.59094 0 0 0
2.30175 360.34378 0 0 0
2.31056 360.54181 0 0 0
2.31936 360.50845 0 0 0
2.32816 360.50153 0 0 0
2.33696 360.91299 0 0 0
2.34576 361.89902 0 0 0
2.35457 362.49207 0 0 0
2.36337 363.93414 0 0 0
2.37217 365.47018 0 0 0
2.38097 365.89746 0 0 0
2.38978 365.89957 0 0 0
2.39858 365.83469 0 0 0
2.40738 366.44247 0 0 0
2.41618 367.05219 356.595238 356.508117 0.002724408
2.42498 367.15411 358.015168 357.927553 0.002723652
2.43379 367.44525 359.380277 359.292164 0.002721494
2.44259 367.08255 360.692326 360.603709 0.002724183
2.45139 366.95932 361.953078 361.863952 0.002725098
2.46019 367.68234 363.164169 363.074528 0.002719739
2.46899 368.58405 364.33609 364.237171 0.002713085
2.47780 368.42825 365.452924 365.353451 0.002714233
2.48660 367.76541 366.524973 366.424939 0.002719125
2.49540 368.38937 367.553736 367.453136 0.002714519
2.50420 368.828 368.554794 368.439607 0.002711291
2.51301 369.50266 369.501587 369.385774 0.00270634
2.52181 371.12756 370.409495 370.293052 0.002694491
2.53061 371.44305 371.279909 371.162828 0.002692203
2.53941 372.14053 372.114199 371.996475 0.002687157
2.54821 371.83377 372.913682 372.795307 0.002689374
2.55702 372.27866 373.679633 373.5606 0.00268616
2.56582 372.57813 374.459371 374.293581 0.002684001
2.57462 372.69711 375.162129 374.995517 0.002683144
2.58342 373.37466 375.835011 375.66757 0.002678275
2.59222 374.09506 376.479175 376.310895 0.002673117
2.60103 375.41888 377.095737 376.926611 0.002663691
2.60983 375.50156 377.685793 377.515813 0.002663105
2.61863 375.25787 378.250423 378.07958 0.002664834
2.62743 374.78632 378.790663 378.618948 0.002668187
2.63624 374.84927 379.324858 379.134919 0.002667739
2.64504 374.94788 379.81934 379.628456 0.002667037
2.65384 375.5369 380.292386 380.100548 0.002662854
2.66264 376.54312 380.744906 380.552103 0.002655738
2.67144 376.99509 381.177799 380.984022 0.002652554
2.68025 377.11459 381.591928 381.397167 0.002651714
2.68905 376.32736 381.988171 381.792415 0.002657261
2.69785 376.21188 382.367339 382.170579 0.002658077
2.70665 377.08609 382.739503 382.532455 0.002651914
2.71545 377.49097 383.087016 382.87883 0.00264907
2.72426 378.54874 383.419695 383.210443 0.002641668
2.73306 379.44299 383.738379 383.528049 0.002635442
2.74186 381.31525 384.043766 383.832346 0.002622502
2.75066 382.13126 384.336545 384.124024 0.002616902
2.75946 382.48438 384.617374 384.40374 0.002614486
2.76827 382.88153 384.886918 384.67216 0.002611774
2.77707 382.60229 385.145796 384.9299 0.00261368
2.78587 382.58841 385.39461 385.177564 0.002613775
2.79467 382.74319 385.633949 385.415739 0.002612718
2.80348 382.78561 385.864385 385.644999 0.002612428
2.81228 382.91745 386.086468 385.865893 0.002611529
2.82108 383.11041 386.300727 386.078948 0.002610214
2.82988 383.22931 386.507669 386.284672 0.002609404
2.83868 383.12332 386.707803 386.483574 0.002610126
2.84749 383.55118 386.901602 386.676126 0.002607214
2.85629 384.77115 387.089529 386.862791 0.002598947
2.86509 385.87073 387.272028 387.044013 0.002591541
2.87389 385.83307 387.449529 387.220221 0.002591794
2.88269 385.52917 387.622452 387.391836 0.002593837
2.89150 385.9183 387.791197 387.559255 0.002591222
2.90030 385.77957 387.956146 387.722861 0.002592154
2.90910 386.12625 388.117665 387.883021 0.002589827
2.91790 386.11859 388.276121 388.0401 0.002589878
2.92670 387.24536 388.431852 388.194435 0.002582342
2.93551 387.53076 388.585187 388.346356 0.00258044
2.94431 388.56226 388.736438 388.496173 0.00257359
2.95311 388.62521 388.885917 388.6442 0.002573173
2.96191 388.67224 389.033909 388.790719 0.002572862
2.97072 388.13141 389.180697 388.936014 0.002576447
2.97952 389.08026 389.326545 389.080348 0.002570164
2.98832 389.8884 389.471844 389.223971 0.002564837
2.99712 390.0853 389.616568 389.367137 0.002563542
3.00592 390.09695 389.761087 389.510074 0.002563465
3.01473 389.81348 389.905621 389.653003 0.002565329
3.02353 389.55249 390.050378 389.796131 0.002567048
3.03233 389.61694 390.19557 389.939668 0.002566624
3.04113 390.34903 390.341383 390.083802 0.00256181
3.04993 391.71692 390.488 390.228712 0.002552864
3.05874 392.4408 390.635592 390.37457 0.002548155
3.06754 392.06607 390.784326 390.521544 0.002550591
3.07634 392.23947 390.934359 390.669786 0.002549463
3.08514 392.72711 391.085835 390.819442 0.002546297
3.09395 393.18521 391.238886 390.970643 0.002543331
3.10275 392.67267 391.393654 391.123528 0.00254665
3.11155 392.95172 391.550255 391.278214 0.002544842
3.12035 393.6662 391.708803 391.434814 0.002540223
3.12915 393.99213 391.869405 391.593432 0.002538122
3.13796 394.16849 392.032159 391.754167 0.002536986
3.14676 394.51505 392.197162 391.917113 0.002534758
3.15556 394.51611 392.3645 392.082356 0.002534751
3.16436 394.78622 392.534252 392.249972 0.002533016
3.17316 394.69986 392.706484 392.420026 0.002533571
3.18197 394.78873 392.881274 392.592597 0.002533
3.19077 395.43594 393.058678 392.767737 0.002528855
3.19957 395.84061 393.238752 392.945499 0.002526269
3.20837 395.58466 393.421538 393.125927 0.002527904
3.21717 395.11292 393.607093 393.309074 0.002530922
3.22598 395.27753 393.795449 393.494969 0.002529868
3.23478 396.15759 393.986643 393.683649 0.002524248
3.24358 397.53769 394.180702 393.875138 0.002515485
3.25238 397.72308 394.377644 394.069451 0.002514312
3.26119 397.77756 394.577503 394.266621 0.002513968
3.26999 397.82205 394.780288 394.466653 0.002513687
3.27879 398.16217 394.993045 394.669556 0.002511539
3.28759 397.97702 395.234649 394.875328 0.002512708
3.29639 399.05246 395.44638 395.083984 0.002505936
3.30520 399.0867 395.661058 395.295511 0.002505721
3.31400 398.59213 395.878686 395.509907 0.00250883
3.32280 398.5687 396.099247 395.727154 0.002508978
3.33160 398.94061 396.322741 395.947246 0.002506639
3.34040 399.48822 396.549155 396.170167 0.002503203
3.34921 400.25839 396.778469 396.395892 0.002498386
3.35801 401.00281 397.010667 396.6244 0.002493748
3.36681 400.90823 397.245719 396.855656 0.002494336
3.37561 400.61362 397.483617 397.089647 0.002496171
3.38442 401.10254 397.724326 397.326332 0.002493128
3.39322 401.77484 397.967824 397.56568 0.002488956
3.40202 402.18744 398.214071 397.807649 0.002486403
3.41082 402.23071 398.463046 398.052207 0.002486135
3.41962 401.84512 398.714716 398.299314 0.002488521
3.42843 401.67871 398.969043 398.548923 0.002489552
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32.94193 181.16756 0 0 0
32.95074 194.29156 0 0 0
32.95954 196.80643 0 0 0
32.96834 193.27148 0 0 0
32.97714 186.02409 0 0 0
32.98594 178.67714 0 0 0
32.99475 172.69899 0 0 0
33.00355 172.99156 0 0 0
33.01235 173.62813 0 0 0
33.02115 175.20329 0 0 0
33.02996 178.35146 0 0 0
33.03876 182.70953 0 0 0
33.04756 176.53073 0 0 0
33.05636 172.19521 0 0 0
33.06516 175.18298 0 0 0
33.07397 177.73102 0 0 0
33.08277 183.87369 0 0 0
33.09157 189.21638 0 0 0
33.10037 191.24321 0 0 0
33.10917 188.87312 0 0 0
33.11798 183.84673 0 0 0
33.12678 179.15053 0 0 0
33.13558 176.87126 0 0 0
33.14438 176.36266 0 0 0
33.15318 179.90584 0 0 0
33.16199 182.55548 0 0 0
33.17079 188.46622 0 0 0
33.17959 184.54442 0 0 0
33.18839 177.27992 0 0 0
33.19720 181.78514 0 0 0
33.20600 189.48807 0 0 0
33.21480 192.42723 0 0 0
33.22360 188.6788 0 0 0
33.23240 184.05016 0 0 0
33.24121 186.39108 0 0 0
33.25001 189.70752 0 0 0
33.25881 189.56166 0 0 0
33.26761 194.88988 0 0 0
33.27641 194.27211 0 0 0
33.28522 187.83928 0 0 0
33.29402 189.17667 0 0 0
33.30282 190.4048 0 0 0
33.31162 177.43436 0 0 0
33.32042 170.49788 0 0 0
33.32923 177.72356 0 0 0
33.33803 186.27414 0 0 0
33.34683 186.88991 0 0 0
33.35563 189.98981 0 0 0
33.36444 190.27823 0 0 0
33.37324 191.31578 0 0 0
33.38204 189.72113 0 0 0
33.39084 187.55043 0 0 0
33.39964 185.56723 0 0 0
33.40845 188.82907 0 0 0
33.41725 189.77917 0 0 0
33.42605 193.34972 0 0 0
33.43485 200.35954 0 0 0
33.44365 204.15109 0 0 0
33.45246 199.22974 0 0 0
33.46126 190.23061 0 0 0
33.47006 180.79474 0 0 0
33.47886 175.66185 0 0 0
33.48766 172.06987 0 0 0
33.49647 178.02226 0 0 0
33.50527 187.46042 0 0 0
33.51407 194.39137 0 0 0
33.52287 191.04837 0 0 0
33.53168 182.06209 0 0 0
33.54048 188.2565 0 0 0
33.54928 189.67319 0 0 0
33.55808 188.90111 0 0 0
33.56688 186.52983 0 0 0
33.57569 180.6263 0 0 0
33.58449 180.67659 0 0 0
33.59329 177.53244 0 0 0
33.60209 179.82965 0 0 0
33.61089 187.85979 0 0 0
33.61970 199.28242 0 0 0
33.62850 202.00029 0 0 0
33.63730 194.44501 0 0 0
33.64610 188.34393 0 0 0
33.65491 187.09412 0 0 0
33.66371 200.45641 0 0 0
33.67251 209.60194 0 0 0
33.68131 199.18593 0 0 0
33.69011 186.36934 0 0 0
33.69892 187.93947 0 0 0
33.70772 181.28584 0 0 0
33.71652 177.27596 0 0 0
33.72532 181.3093 0 0 0
33.73412 194.22166 0 0 0
33.74293 208.41068 0 0 0
33.75173 208.44896 0 0 0
33.76053 203.69138 0 0 0
33.76933 199.65161 0 0 0
33.77813 199.18166 0 0 0
33.78694 188.16962 0 0 0
33.79574 173.65688 0 0 0
33.80454 183.15858 0 0 0
33.81334 197.75453 0 0 0
33.82215 196.41722 0 0 0
33.83095 185.7683 0 0 0
33.83975 180.89584 0 0 0
33.84855 182.26009 0 0 0
33.85735 193.93216 0 0 0
33.86616 205.21295 0 0 0
33.87496 207.97018 0 0 0
33.88376 200.07216 0 0 0
33.89256 190.43166 0 0 0
33.90136 189.85977 0 0 0
33.91017 182.10101 0 0 0
33.91897 173.64275 0 0 0
33.92777 181.22383 0 0 0
33.93657 187.6996 0 0 0
33.94537 194.98264 0 0 0
33.95418 202.19301 0 0 0
33.96298 202.95641 0 0 0
33.97178 194.47495 0 0 0
33.98058 173.35287 0 0 0
33.98939 164.13893 0 0 0
33.99819 182.22252 0 0 0
34.00699 194.8671 0 0 0
34.01579 200.89986 0 0 0
34.02459 203.25493 0 0 0
34.03340 211.19887 0 0 0
34.04220 202.38454 0 0 0
34.05100 194.33078 0 0 0
34.05980 202.1931 0 0 0
34.06860 206.29779 0 0 0
34.07741 200.84523 0 0 0
34.08621 193.21495 0 0 0
34.09501 192.67471 0 0 0
34.10381 187.68958 0 0 0
34.11262 184.13866 0 0 0
34.12142 188.92491 0 0 0
34.13022 196.63286 0 0 0
34.13902 198.23033 0 0 0
34.14782 191.52338 0 0 0
34.15663 197.74399 0 0 0
34.16543 209.33781 0 0 0
34.17423 211.04504 0 0 0
34.18303 201.70731 0 0 0
34.19183 195.58406 0 0 0
34.20064 208.36484 0 0 0
34.20944 213.44939 0 0 0
34.21824 212.34647 0 0 0
34.22704 211.56346 0 0 0
34.23584 204.26448 0 0 0
34.24465 198.81664 0 0 0
34.25345 203.7067 0 0 0
34.26225 208.01276 0 0 0
34.27105 211.00537 0 0 0
34.27986 217.11926 0 0 0
34.28866 212.83574 0 0 0
34.29746 204.58424 0 0 0
34.30626 198.70111 0 0 0
34.31506 186.7305 0 0 0
34.32387 202.16437 0 0 0
34.33267 211.9642 0 0 0
34.34147 213.36917 0 0 0
34.35027 205.41351 0 0 0
34.35907 198.43245 0 0 0
34.36788 203.3703 0 0 0
34.37668 208.40617 0 0 0
34.38548 214.21803 0 0 0
34.39428 212.58118 0 0 0
34.40308 214.88866 0 0 0
34.41189 214.60857 0 0 0
34.42069 207.0173 0 0 0
34.42949 202.25224 0 0 0
34.43829 198.66182 0 0 0
34.44710 201.68936 0 0 0
34.45590 203.81201 0 0 0
34.46470 206.94772 0 0 0
34.47350 216.71216 0 0 0
34.48230 217.41965 0 0 0
34.49111 215.51128 0 0 0
34.49991 213.14783 0 0 0
34.50871 213.01527 0 0 0
34.51751 205.66287 0 0 0
34.52631 195.60046 0 0 0
34.53512 202.56949 0 0 0
34.54392 206.8647 0 0 0
34.55272 213.98212 0 0 0
34.56152 219.75664 0 0 0
34.57033 213.52391 0 0 0
34.57913 202.17856 0 0 0
34.58793 201.73566 0 0 0
34.59673 204.52904 0 0 0
34.60553 205.73389 0 0 0
34.61434 201.90143 0 0 0
34.62314 211.2426 0 0 0
34.63194 214.25099 0 0 0
34.64074 207.81303 0 0 0
34.64954 198.25287 0 0 0
34.65835 196.22932 0 0 0
34.66715 204.48323 0 0 0
34.67595 215.12207 0 0 0
34.68475 200.34093 0 0 0
34.69355 190.61642 0 0 0
34.70236 193.30804 0 0 0
34.71116 195.68875 0 0 0
34.71996 206.53178 0 0 0
34.72876 218.0359 0 0 0
34.73757 205.80197 0 0 0
34.74637 203.6324 0 0 0
34.75517 212.22218 0 0 0
34.76397 202.2177 0 0 0
34.77277 192.15602 0 0 0
34.78158 179.26105 0 0 0
34.79038 197.90556 0 0 0
34.79918 216.33095 0 0 0
34.80798 217.80537 0 0 0
34.81678 203.53833 0 0 0
34.82559 203.16113 0 0 0
34.83439 211.60715 0 0 0
34.84319 194.31726 0 0 0
34.85199 173.78868 0 0 0
34.86079 176.14064 0 0 0
34.86960 198.12627 0 0 0
34.87840 205.30415 0 0 0
34.88720 183.01541 0 0 0
34.89600 184.13409 0 0 0
34.90481 187.49982 0 0 0
34.91361 210.94772 0 0 0
34.92241 213.95883 0 0 0
34.93121 212.7661 0 0 0
34.94001 218.55975 0 0 0
34.94882 218.80724 0 0 0
34.95762 213.80035 0 0 0
34.96642 210.96149 0 0 0
34.97522 212.97971 0 0 0
34.98402 212.16232 0 0 0
34.99283 208.06824 0 0 0
35.00163 207.25722 0 0 0
35.01043 208.31638 0 0 0
35.01923 209.95157 0 0 0
35.02804 211.90083 0 0 0
35.03684 210.02353 0 0 0
35.04564 202.75928 0 0 0
35.05444 205.11824 0 0 0
35.06324 212.80656 0 0 0
35.07205 211.18062 0 0 0
35.08085 201.46068 0 0 0
35.08965 200.18391 0 0 0
35.09845 203.39186 0 0 0
35.10725 201.35805 0 0 0
35.11606 195.51189 0 0 0
35.12486 198.6909 0 0 0
35.13366 214.57098 0 0 0
35.14246 218.79665 0 0 0
35.15126 212.29727 0 0 0
35.16007 205.73442 0 0 0
35.16887 204.32521 0 0 0
35.17767 208.79582 0 0 0
35.18647 213.8922 0 0 0
35.19528 214.23019 0 0 0
35.20408 208.38385 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_030rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031890'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T15:25|clau1_030rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T15:25
_pd_proc_info_datetime           2020-10-21T15:25
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     57
_refine_ls_goodness_of_fit_all   0.216
_refine_ls_shift/su_max          0.0018
_refine_ls_wR_factor_obs         0.00768
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   5.09945(22)
_cell_length_b                   12.4945(3)
_cell_length_c                   4.42425(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.5655(19)
_cell_angle_gamma                90
_cell_volume                     280.998(9)
_exptl_crystal_density_diffrn    4.6765
_cell_measurement_temperature    293
_cell_measurement_pressure       3.16e6(5)
_diffrn_ambient_pressure         3.16e6(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2633(6) 0.09572(25) 0.0476(5) 1.000 Uiso 0.0210(13) 4
As2 As 0.3483(5) 0.35517(30) 0.0105(6) 1.000 Uiso 0.0210 4
O3 O 0.4339(16) 0.21932(28) 0.0725(30) 1.000 Uiso 0.0210 4
O4 O 0.6640(12) 0.3984(11) 0.1550(8) 1.000 Uiso 0.0210 4
O5 O -0.0609(12) 0.1264(18) 0.1358(10) 1.000 Uiso 0.0210 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.7717(21) 1_555 1_555 yes
As1 O4 1.7712(21) 1_555 4_454 yes
As1 O5 1.7704(21) 1_555 1_555 yes
As2 O3 1.7686(21) 1_555 1_555 yes
As2 O4 1.7691(21) 1_555 1_555 yes
As2 O5 1.7714(21) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 97.2(7) 1_555 1_555 4_454 yes
O3 As1 O5 105.1(8) 1_555 1_555 1_555 yes
O4 As1 O5 90.48(25) 4_454 1_555 1_555 yes
O3 As2 O4 91.7(5) 1_555 1_555 1_555 yes
O3 As2 O5 101.0(10) 1_555 1_555 4_554 yes
O4 As2 O5 90.01(28) 1_555 1_555 4_554 yes
As1 O3 As2 135.5(5) 1_555 1_555 1_555 yes
As1 O4 As2 123.23(31) 4_555 1_555 1_555 yes
As1 O5 As2 123.6(3) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.025(17); 0:0:C(4,4) = -0.026(21); 
    0:0:C(6,-2) = -0.077(21); 0:0:C(2,-2) = -0.024(11); 0:0:C(4,-4) = 0.203(17); 
    0:0:C(2,2) = 0.286(12); 0:0:C(4,0) = 0.077(17); 0:0:C(6,-6) = -0.075(22); 
    0:0:C(6,4) = -0.110(21); 0:0:C(4,2) = -0.072(18); 0:0:C(6,2) = 0.126(20); 
    0:0:C(6,-4) = 0.089(19); 0:0:C(6,0) = -0.030(21); 0:0:C(2,0) = -0.353(12); 
    0:0:C(4,-2) = -0.077(14); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    2.2(6)e2, -26(10), 2.1(4), 52.39(12), 7(3), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.03434
_refine_ls_R_Fsqd_factor         0.05282
_pd_proc_ls_prof_R_factor        0.00496
_pd_proc_ls_prof_wR_factor       0.00768
_gsas_proc_ls_prof_R_B_factor    0.00953
_gsas_proc_ls_prof_wR_B_factor   0.01942
_pd_proc_ls_prof_wR_expected     0.03607
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 15 terms:
    760.1(4), 451.9(28), -32(8), -1.22(4)e3, 1.23(4)e3, 4.60(16)e3, 
    -8.24(6)e3, -6.32(23)e3, 17887(29), 191(29), -1.676(5)e4, 
    5.55(27)e3, 6.18(5)e3, -2.96(15)e3, -3.7(5)e2, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             233
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              11
_reflns_limit_l_min              -4
_reflns_limit_l_max              4
_reflns_d_resolution_low         6.247
_reflns_d_resolution_high        1.078

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 106.36472 0 0 0
0.01321 104.09317 0 0 0
0.02202 105.33397 0 0 0
0.03083 105.20937 0 0 0
0.03963 107.14974 0 0 0
0.04844 106.56567 0 0 0
0.05725 109.02783 0 0 0
0.06605 109.68243 0 0 0
0.07486 109.27271 0 0 0
0.08367 109.90311 0 0 0
0.09248 109.19283 0 0 0
0.10128 110.52973 0 0 0
0.11009 110.76302 0 0 0
0.11890 110.00766 0 0 0
0.12770 110.46645 0 0 0
0.13651 108.71134 0 0 0
0.14532 106.37706 0 0 0
0.15413 104.47613 0 0 0
0.16293 104.46522 0 0 0
0.17174 105.32787 0 0 0
0.18055 106.67529 0 0 0
0.18935 107.1568 0 0 0
0.19816 106.63303 0 0 0
0.20697 106.87246 0 0 0
0.21578 107.55673 0 0 0
0.22458 108.02837 0 0 0
0.23339 108.31868 0 0 0
0.24220 106.98057 0 0 0
0.25100 106.54042 0 0 0
0.25981 107.44254 0 0 0
0.26862 108.72533 0 0 0
0.27743 110.32831 0 0 0
0.28623 110.53871 0 0 0
0.29504 110.82005 0 0 0
0.30385 111.5881 0 0 0
0.31265 112.79831 0 0 0
0.32146 112.40469 0 0 0
0.33027 112.50056 0 0 0
0.33908 112.43996 0 0 0
0.34788 111.82832 0 0 0
0.35669 110.55913 0 0 0
0.36550 110.35853 0 0 0
0.37430 111.19992 0 0 0
0.38311 111.18397 0 0 0
0.39192 111.87582 0 0 0
0.40073 111.78732 0 0 0
0.40953 111.18316 0 0 0
0.41834 110.28807 0 0 0
0.42715 110.07817 0 0 0
0.43595 110.10728 0 0 0
0.44476 110.18678 0 0 0
0.45357 111.40906 0 0 0
0.46238 111.83569 0 0 0
0.47118 111.65768 0 0 0
0.47999 111.85556 0 0 0
0.48880 110.90437 0 0 0
0.49760 110.00043 0 0 0
0.50641 109.94177 0 0 0
0.51522 110.43302 0 0 0
0.52403 110.51952 0 0 0
0.53283 110.53217 0 0 0
0.54164 110.78214 0 0 0
0.55045 111.57693 0 0 0
0.55926 112.05927 0 0 0
0.56806 111.19176 0 0 0
0.57687 111.51801 0 0 0
0.58568 111.21294 0 0 0
0.59448 110.58839 0 0 0
0.60329 111.16806 0 0 0
0.61210 111.56729 0 0 0
0.62091 111.89409 0 0 0
0.62971 111.41036 0 0 0
0.63852 111.03645 0 0 0
0.64733 110.73637 0 0 0
0.65613 110.50297 0 0 0
0.66494 110.60015 0 0 0
0.67375 110.81299 0 0 0
0.68256 111.58552 0 0 0
0.69136 112.43232 0 0 0
0.70017 113.54124 0 0 0
0.70898 114.51755 0 0 0
0.71778 114.81355 0 0 0
0.72659 114.72375 0 0 0
0.73540 113.64198 0 0 0
0.74421 113.20373 0 0 0
0.75301 112.74149 0 0 0
0.76182 112.5136 0 0 0
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34.36997 201.07039 0 0 0
34.37878 206.89415 0 0 0
34.38758 207.911 0 0 0
34.39639 206.24574 0 0 0
34.40520 201.13582 0 0 0
34.41401 202.04343 0 0 0
34.42281 206.99496 0 0 0
34.43162 214.49696 0 0 0
34.44043 219.51797 0 0 0
34.44923 210.43073 0 0 0
34.45804 204.88443 0 0 0
34.46685 209.67644 0 0 0
34.47566 210.35367 0 0 0
34.48446 208.65994 0 0 0
34.49327 206.32181 0 0 0
34.50207 206.35518 0 0 0
34.51088 209.46834 0 0 0
34.51969 212.55133 0 0 0
34.52850 214.42357 0 0 0
34.53730 204.91646 0 0 0
34.54611 205.49762 0 0 0
34.55492 214.47668 0 0 0
34.56372 211.5836 0 0 0
34.57253 201.99635 0 0 0
34.58134 202.80818 0 0 0
34.59015 204.80045 0 0 0
34.59895 193.91608 0 0 0
34.60776 179.35071 0 0 0
34.61657 182.07463 0 0 0
34.62538 194.60091 0 0 0
34.63418 204.75703 0 0 0
34.64299 203.47029 0 0 0
34.65180 198.85802 0 0 0
34.66060 197.59386 0 0 0
34.66941 199.30412 0 0 0
34.67822 206.80373 0 0 0
34.68703 206.6897 0 0 0
34.69583 206.13945 0 0 0
34.70464 204.16025 0 0 0
34.71345 204.26788 0 0 0
34.72226 214.46533 0 0 0
34.73106 204.00958 0 0 0
34.73987 178.75966 0 0 0
34.74868 176.50346 0 0 0
34.75748 192.5751 0 0 0
34.76629 200.8362 0 0 0
34.77510 207.72385 0 0 0
34.78390 212.83594 0 0 0
34.79271 210.97121 0 0 0
34.80152 203.51414 0 0 0
34.81033 197.95946 0 0 0
34.81913 188.47144 0 0 0
34.82794 189.50414 0 0 0
34.83675 194.36812 0 0 0
34.84555 192.44658 0 0 0
34.85436 181.31239 0 0 0
34.86317 175.9845 0 0 0
34.87197 190.51228 0 0 0
34.88078 206.03738 0 0 0
34.88959 203.37511 0 0 0
34.89840 205.90149 0 0 0
34.90720 235.06662 0 0 0
34.91601 240.81596 0 0 0
34.92482 230.13937 0 0 0
34.93363 219.70384 0 0 0
34.94243 199.62474 0 0 0
34.95124 185.20085 0 0 0
34.96005 188.84584 0 0 0
34.96886 192.8177 0 0 0
34.97766 197.96703 0 0 0
34.98647 206.27168 0 0 0
34.99528 207.0594 0 0 0
35.00409 203.27866 0 0 0
35.01289 203.8121 0 0 0
35.02170 210.63156 0 0 0
35.03051 218.6378 0 0 0
35.03931 216.88518 0 0 0
35.04812 212.94391 0 0 0
35.05693 208.76472 0 0 0
35.06573 200.88826 0 0 0
35.07454 201.40454 0 0 0
35.08335 206.03677 0 0 0
35.09215 216.38029 0 0 0
35.10096 227.93159 0 0 0
35.10977 222.56375 0 0 0
35.11858 212.30342 0 0 0
35.12738 207.34334 0 0 0
35.13619 208.8448 0 0 0
35.14500 216.21718 0 0 0
35.15380 216.45976 0 0 0
35.16261 207.85185 0 0 0
35.17142 203.66899 0 0 0
35.18023 204.87816 0 0 0
35.18903 206.46504 0 0 0
35.19784 213.65198 0 0 0
35.20665 216.22653 0 0 0
35.21545 209.01102 0 0 0
35.22426 204.31618 0 0 0
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_027rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031887'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T15:05|clau1_027rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T15:05
_pd_proc_info_datetime           2020-10-21T15:05
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     72
_refine_ls_goodness_of_fit_all   0.364
_refine_ls_shift/su_max          0.0018
_refine_ls_wR_factor_obs         0.01284
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   4.8132(4)
_cell_length_b                   11.9681(6)
_cell_length_c                   4.23271(23)
_cell_angle_alpha                90
_cell_angle_beta                 94.6883(26)
_cell_angle_gamma                90
_cell_volume                     243.011(13)
_exptl_crystal_density_diffrn    5.4075
_cell_measurement_temperature    293
_cell_measurement_pressure       1.184e7(19)
_diffrn_ambient_pressure         1.184e7(19)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2774(8) 0.08967(29) 0.0646(6) 1.000 Uiso 0.0132(15) 4
As2 As 0.3342(6) 0.35738(31) 0.0212(6) 1.000 Uiso 0.0132 4
O3 O 0.4432(26) 0.2206(4) 0.132(5) 1.000 Uiso 0.0132 4
O4 O 0.6701(17) 0.4064(13) 0.1540(12) 1.000 Uiso 0.0132 4
O5 O -0.0690(18) 0.1245(20) 0.1315(13) 1.000 Uiso 0.0132 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.771(4) 1_555 1_555 yes
As1 O4 1.773(4) 1_555 4_454 yes
As1 O5 1.764(4) 1_555 1_555 yes
As2 O3 1.769(4) 1_555 1_555 yes
As2 O4 1.768(4) 1_555 1_555 yes
As2 O5 1.764(3) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 103.0(8) 1_555 1_555 4_454 yes
O3 As1 O5 100.6(9) 1_555 1_555 1_555 yes
O4 As1 O5 87.0(3) 4_454 1_555 1_555 yes
O3 As2 O4 88.8(6) 1_555 1_555 1_555 yes
O3 As2 O5 105.4(13) 1_555 1_555 4_554 yes
O4 As2 O5 87.2(3) 1_555 1_555 4_554 yes
As1 O3 As2 131.0(5) 1_555 1_555 1_555 yes
As1 O4 As2 120.4(4) 4_555 1_555 1_555 yes
As1 O5 As2 120.3(4) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = -0.022(23); 0:0:C(4,4) = 0.133(23); 
    0:0:C(6,-2) = -0.143(30); 0:0:C(2,-2) = 0.050(14); 0:0:C(4,-4) = -0.152(20); 
    0:0:C(2,2) = 0.561(16); 0:0:C(4,0) = -0.319(17); 0:0:C(6,-6) = -0.125(29); 
    0:0:C(6,4) = -0.027(26); 0:0:C(4,2) = -0.261(22); 0:0:C(6,2) = -0.213(28); 
    0:0:C(6,-4) = 0.155(22); 0:0:C(6,0) = -0.029(24); 0:0:C(2,0) = -0.411(15); 
    0:0:C(4,-2) = -0.195(20); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    5.92(32)e3, -9.9(5)e2, 43.6(21), 1.63(28), 10(7), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.02898
_refine_ls_R_Fsqd_factor         0.04996
_pd_proc_ls_prof_R_factor        0.00778
_pd_proc_ls_prof_wR_factor       0.01282
_gsas_proc_ls_prof_R_B_factor    0.01511
_gsas_proc_ls_prof_wR_B_factor   0.02650
_pd_proc_ls_prof_wR_expected     0.03584
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 30 terms:
    757.3(8), 437(3), -924(13), 2495(21), 6.047(6)e4, -1.4151(3)e5, 
    -1.51597(6)e6, 2.963162(18)e6, 1.987431(5)e7, -3.5144462(17)e7, 
    -1.55538675(18)e8, 2.59326041(28)e8, 7.8418561(6)e8, -1.257007300(26)e9, 
    -2.67325090(6)e9, 4.158728834(14)e9, 6.33987878(3)e9, -9.619850238(13)e9, 
    -1.0591081327(19)e10, 1.5721493143(24)e10, 1.242747235(6)e10, 
    -1.808398084(3)e10, -1.003039573(8)e10, 1.4330851165(30)e10, 
    5.30458867(6)e9, -7.451055668(17)e9, -1.655409655(10)e9, 
    2.288653008(13)e9, 2.3113289(11)e8, -3.1483797(5)e8, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             211
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              11
_reflns_limit_l_min              -3
_reflns_limit_l_max              3
_reflns_d_resolution_low         5.984
_reflns_d_resolution_high        1.061

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 103.25751 0 0 0
0.01321 102.28456 0 0 0
0.02202 103.04376 0 0 0
0.03083 104.61001 0 0 0
0.03963 107.46778 0 0 0
0.04844 107.33276 0 0 0
0.05725 106.83067 0 0 0
0.06605 104.47218 0 0 0
0.07486 103.87454 0 0 0
0.08367 104.07042 0 0 0
0.09248 107.67664 0 0 0
0.10128 107.97104 0 0 0
0.11009 107.52776 0 0 0
0.11890 107.38968 0 0 0
0.12770 108.15184 0 0 0
0.13651 107.63982 0 0 0
0.14532 105.63305 0 0 0
0.15413 105.54679 0 0 0
0.16293 107.08823 0 0 0
0.17174 106.32034 0 0 0
0.18055 104.55627 0 0 0
0.18935 105.25639 0 0 0
0.19816 107.38245 0 0 0
0.20697 107.66943 0 0 0
0.21578 106.0635 0 0 0
0.22458 105.86882 0 0 0
0.23339 105.44197 0 0 0
0.24220 105.73789 0 0 0
0.25100 105.78696 0 0 0
0.25981 106.6093 0 0 0
0.26862 107.86678 0 0 0
0.27743 109.78008 0 0 0
0.28623 109.34679 0 0 0
0.29504 108.70036 0 0 0
0.30385 108.51204 0 0 0
0.31265 109.48978 0 0 0
0.32146 110.99658 0 0 0
0.33027 110.71258 0 0 0
0.33908 109.79755 0 0 0
0.34788 109.45529 0 0 0
0.35669 109.56208 0 0 0
0.36550 110.20644 0 0 0
0.37430 109.36295 0 0 0
0.38311 109.63167 0 0 0
0.39192 109.81776 0 0 0
0.40073 109.7919 0 0 0
0.40953 110.57158 0 0 0
0.41834 111.16167 0 0 0
0.42715 111.48033 0 0 0
0.43595 110.63615 0 0 0
0.44476 109.94481 0 0 0
0.45357 110.09104 0 0 0
0.46238 110.25334 0 0 0
0.47118 110.46773 0 0 0
0.47999 110.62341 0 0 0
0.48880 110.1347 0 0 0
0.49760 108.91467 0 0 0
0.50641 108.44211 0 0 0
0.51522 108.06131 0 0 0
0.52403 108.97404 0 0 0
0.53283 109.56189 0 0 0
0.54164 110.5862 0 0 0
0.55045 110.69359 0 0 0
0.55926 111.81046 0 0 0
0.56806 111.32826 0 0 0
0.57687 110.76145 0 0 0
0.58568 110.87108 0 0 0
0.59448 110.93934 0 0 0
0.60329 111.08036 0 0 0
0.61210 110.4327 0 0 0
0.62091 110.36536 0 0 0
0.62971 110.2319 0 0 0
0.63852 111.36856 0 0 0
0.64733 111.12677 0 0 0
0.65613 110.2448 0 0 0
0.66494 109.70839 0 0 0
0.67375 110.81445 0 0 0
0.68256 111.0239 0 0 0
0.69136 110.55878 0 0 0
0.70017 110.47836 0 0 0
0.70898 111.85857 0 0 0
0.71778 112.24808 0 0 0
0.72659 112.06478 0 0 0
0.73540 110.85984 0 0 0
0.74421 110.53892 0 0 0
0.75301 110.09089 0 0 0
0.76182 110.25092 0 0 0
0.77063 111.44897 0 0 0
0.77943 113.15509 0 0 0
0.78824 113.2307 0 0 0
0.79705 112.26369 0 0 0
0.80586 111.54126 0 0 0
0.81466 112.26803 0 0 0
0.82347 112.29743 0 0 0
0.83228 113.69966 0 0 0
0.84108 114.28371 0 0 0
0.84989 114.58829 0 0 0
0.85870 113.31747 0 0 0
0.86751 112.67747 0 0 0
0.87631 113.72259 0 0 0
0.88512 115.33119 0 0 0
0.89393 116.98262 0 0 0
0.90273 118.63271 0 0 0
0.91154 120.44866 0 0 0
0.92035 120.91088 0 0 0
0.92916 122.02781 0 0 0
0.93796 122.56741 0 0 0
0.94677 124.8516 0 0 0
0.95558 126.64626 0 0 0
0.96438 129.17378 0 0 0
0.97319 130.28075 0 0 0
0.98200 132.58113 0 0 0
0.99081 135.88786 0 0 0
0.99961 139.76718 0 0 0
1.00842 143.18291 0 0 0
1.01723 145.39932 0 0 0
1.02604 146.8894 0 0 0
1.03484 154.03857 0 0 0
1.04365 163.49516 0 0 0
1.05246 172.45256 0 0 0
1.06126 180.01846 0 0 0
1.07007 190.89146 0 0 0
1.07888 194.37753 0 0 0
1.08769 197.18446 0 0 0
1.09649 203.45024 0 0 0
1.10530 210.35477 0 0 0
1.11411 215.97935 0 0 0
1.12291 221.59196 0 0 0
1.13172 228.1507 0 0 0
1.14053 232.686 0 0 0
1.14934 235.81601 0 0 0
1.15814 237.47995 0 0 0
1.16695 238.82237 0 0 0
1.17576 240.21658 0 0 0
1.18456 242.41074 0 0 0
1.19337 244.56934 0 0 0
1.20218 246.9158 0 0 0
1.21099 248.51933 0 0 0
1.21979 251.13104 0 0 0
1.22860 252.92458 0 0 0
1.23741 255.75458 0 0 0
1.24621 257.92456 0 0 0
1.25502 260.04944 0 0 0
1.26383 261.54324 0 0 0
1.27264 262.76538 0 0 0
1.28144 265.32254 0 0 0
1.29025 266.69379 0 0 0
1.29906 267.98752 0 0 0
1.30786 269.71976 0 0 0
1.31667 272.25967 0 0 0
1.32548 273.70288 0 0 0
1.33429 274.82208 0 0 0
1.34309 275.72577 0 0 0
1.35190 277.61392 0 0 0
1.36071 279.75186 0 0 0
1.36951 281.75839 0 0 0
1.37832 282.03479 0 0 0
1.38713 283.26971 0 0 0
1.39594 283.76291 0 0 0
1.40474 284.95508 0 0 0
1.41355 286.50079 0 0 0
1.42236 288.03024 0 0 0
1.43116 289.67349 0 0 0
1.43997 289.71457 0 0 0
1.44878 290.936 0 0 0
1.45759 291.66403 0 0 0
1.46639 292.88467 0 0 0
1.47520 293.37772 0 0 0
1.48401 294.45203 0 0 0
1.49281 296.29123 0 0 0
1.50162 297.69376 0 0 0
1.51043 298.6781 0 0 0
1.51924 299.50766 0 0 0
1.52804 300.67572 0 0 0
1.53685 302.27707 0 0 0
1.54566 303.11041 0 0 0
1.55446 303.87143 0 0 0
1.56327 303.9455 0 0 0
1.57208 306.28845 0 0 0
1.58089 307.74057 0 0 0
1.58969 307.875 0 0 0
1.59850 308.00458 0 0 0
1.60731 308.28177 0 0 0
1.61612 309.05713 0 0 0
1.62492 309.71786 0 0 0
1.63373 311.02435 0 0 0
1.64254 312.06589 0 0 0
1.65134 312.84961 0 0 0
1.66015 313.45169 0 0 0
1.66896 313.76746 0 0 0
1.67777 314.03809 0 0 0
1.68657 313.93594 0 0 0
1.69538 314.65311 0 0 0
1.70419 315.94135 0 0 0
1.71299 318.8309 0 0 0
1.72180 320.03204 0 0 0
1.73061 320.31155 0 0 0
1.73942 319.77536 0 0 0
1.74822 319.35541 0 0 0
1.75703 320.02762 0 0 0
1.76584 320.82056 0 0 0
1.77464 322.56512 0 0 0
1.78345 323.95938 0 0 0
1.79226 325.57004 0 0 0
1.80107 325.59012 0 0 0
1.80987 324.59888 0 0 0
1.81868 324.34683 0 0 0
1.82749 325.85944 0 0 0
1.83629 327.63834 0 0 0
1.84510 328.47742 0 0 0
1.85391 329.22858 0 0 0
1.86272 330.00455 0 0 0
1.87152 330.50693 0 0 0
1.88033 332.44104 0 0 0
1.88914 333.13776 0 0 0
1.89794 333.77802 0 0 0
1.90675 334.47275 0 0 0
1.91556 336.08167 0 0 0
1.92437 336.1452 0 0 0
1.93317 335.62662 0 0 0
1.94198 335.48459 0 0 0
1.95079 336.50916 0 0 0
1.95959 337.10327 0 0 0
1.96840 337.90314 0 0 0
1.97721 339.06592 0 0 0
1.98602 340.33267 0 0 0
1.99482 341.91568 0 0 0
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34.96886 225.85063 0 0 0
34.97766 222.00214 0 0 0
34.98647 214.96245 0 0 0
34.99528 216.2225 0 0 0
35.00409 212.61327 0 0 0
35.01289 206.00034 0 0 0
35.02170 204.35381 0 0 0
35.03051 208.92847 0 0 0
35.03931 220.44434 0 0 0
35.04812 225.85498 0 0 0
35.05693 221.48015 0 0 0
35.06573 214.62222 0 0 0
35.07454 213.49797 0 0 0
35.08335 218.3559 0 0 0
35.09215 216.38205 0 0 0
35.10096 210.20071 0 0 0
35.10977 208.04619 0 0 0
35.11858 206.69933 0 0 0
35.12738 202.8233 0 0 0
35.13619 207.48056 0 0 0
35.14500 217.18417 0 0 0
35.15380 215.95889 0 0 0
35.16261 214.02203 0 0 0
35.17142 223.28951 0 0 0
35.18023 228.50183 0 0 0
35.18903 227.19147 0 0 0
35.19784 218.7 0 0 0
35.20665 219.27399 0 0 0
35.21545 225.49901 0 0 0
35.22426 225.59912 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_003rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031864'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T10:59|clau1_003rietveld||id09b
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T10:59
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     72
_refine_ls_goodness_of_fit_all   0.299
_refine_ls_shift/su_max          0.0004
_refine_ls_wR_factor_obs         0.01020
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   5.2690(4)
_cell_length_b                   12.82716(16)
_cell_length_c                   4.51254(30)
_cell_angle_alpha                90
_cell_angle_beta                 94.364(4)
_cell_angle_gamma                90
_cell_volume                     304.104(11)
_exptl_crystal_density_diffrn    4.3212
_cell_measurement_temperature    293
_cell_measurement_pressure       5.4e5(5)
_diffrn_ambient_pressure         5.4e5(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2560(7) 0.09887(18) 0.0386(9) 1.000 Uiso 0.0011(12) 4
As2 As 0.3512(5) 0.35064(19) 0.0037(9) 1.000 Uiso 0.0011 4
O3 O 0.4211(18) 0.21889(31) 0.086(5) 1.000 Uiso 0.0011 4
O4 O 0.6565(11) 0.3876(10) 0.1564(13) 1.000 Uiso 0.0011 4
O5 O -0.0425(14) 0.1451(11) 0.1409(14) 1.000 Uiso 0.0011 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.7733(29) 1_555 1_555 yes
As1 O4 1.7725(29) 1_555 4_454 yes
As1 O5 1.7749(29) 1_555 1_555 yes
As2 O3 1.7634(29) 1_555 1_555 yes
As2 O4 1.7660(29) 1_555 1_555 yes
As2 O5 1.7706(29) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 98.0(8) 1_555 1_555 4_454 yes
O3 As1 O5 96.6(7) 1_555 1_555 1_555 yes
O4 As1 O5 91.0(4) 4_454 1_555 1_555 yes
O3 As2 O4 90.3(4) 1_555 1_555 1_555 yes
O3 As2 O5 98.6(10) 1_555 1_555 4_554 yes
O4 As2 O5 90.6(4) 1_555 1_555 4_554 yes
As1 O3 As2 135.5(4) 1_555 1_555 1_555 yes
As1 O4 As2 126.8(5) 4_555 1_555 1_555 yes
As1 O5 As2 126.8(4) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(4,4) = 0.528(18); 0:0:C(6,6) = 0.089(17); 
    0:0:C(6,-2) = -0.156(21); 0:0:C(2,-2) = -0.074(11); 0:0:C(4,-4) = -0.134(16); 
    0:0:C(2,2) = -0.263(11); 0:0:C(4,0) = 0.293(14); 0:0:C(6,-6) = 0.471(21); 
    0:0:C(6,4) = 0.323(23); 0:0:C(4,2) = -0.388(18); 0:0:C(6,2) = -0.241(20); 
    0:0:C(6,-4) = -0.055(20); 0:0:C(6,0) = -0.028(20); 0:0:C(2,0) = 0.816(13); 
    0:0:C(4,-2) = -0.402(16); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    53(30), -14(6), 1.95(28), 0.23(9), 21.3(26), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.04845
_refine_ls_R_Fsqd_factor         0.09325
_pd_proc_ls_prof_R_factor        0.00660
_pd_proc_ls_prof_wR_factor       0.01017
_gsas_proc_ls_prof_R_B_factor    0.01330
_gsas_proc_ls_prof_wR_B_factor   0.02634
_pd_proc_ls_prof_wR_expected     0.03477
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 30 terms:
    782.8(6), 239.2(26), -1114(12), 5648(19), 6.191(5)e4, -278335(30), 
    -1.28727(5)e6, 6.063937(16)e6, 1.483102(5)e7, -7.2912329(16)e7, 
    -1.01039853(18)e8, 5.30395748(26)e8, 4.3281636(5)e8, -2.500318791(24)e9, 
    -1.22014767(6)e9, 8.006860697(13)e9, 2.319376186(30)e9, -1.7915873546(12)e10, 
    -2.980478975(19)e9, 2.8351649121(23)e10, 2.52825269(5)e9, 
    -3.1628384839(30)e10, -1.32117156(7)e9, 2.4348018031(29)e10, 
    3.4919292(5)e8, -1.2316078086(16)e10, -8.761903(9)e6, 3.685288436(12)e9, 
    -1.164285(10)e7, -4.9443567(5)e8, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             183
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              -3
_reflns_limit_l_max              3
_reflns_d_resolution_low         6.414
_reflns_d_resolution_high        1.202

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 110.88128 0 0 0
0.01321 112.02883 0 0 0
0.02202 113.08712 0 0 0
0.03083 109.97532 0 0 0
0.03963 107.50637 0 0 0
0.04844 105.31312 0 0 0
0.05725 105.37281 0 0 0
0.06605 104.3267 0 0 0
0.07486 104.59062 0 0 0
0.08367 104.16719 0 0 0
0.09248 104.85167 0 0 0
0.10128 104.63193 0 0 0
0.11009 104.52472 0 0 0
0.11890 104.90537 0 0 0
0.12770 105.54061 0 0 0
0.13651 105.61244 0 0 0
0.14532 104.21741 0 0 0
0.15413 105.15057 0 0 0
0.16293 105.43537 0 0 0
0.17174 106.50997 0 0 0
0.18055 106.20427 0 0 0
0.18935 106.298 0 0 0
0.19816 106.12174 0 0 0
0.20697 106.12741 0 0 0
0.21578 105.31084 0 0 0
0.22458 105.50249 0 0 0
0.23339 105.95099 0 0 0
0.24220 107.08839 0 0 0
0.25100 108.15091 0 0 0
0.25981 108.89423 0 0 0
0.26862 111.15749 0 0 0
0.27743 115.63641 0 0 0
0.28623 117.59696 0 0 0
0.29504 116.4302 0 0 0
0.30385 114.6059 0 0 0
0.31265 112.38779 0 0 0
0.32146 111.54327 0 0 0
0.33027 111.78263 0 0 0
0.33908 112.20147 0 0 0
0.34788 112.03135 0 0 0
0.35669 111.54203 0 0 0
0.36550 110.15353 0 0 0
0.37430 110.05855 0 0 0
0.38311 109.86495 0 0 0
0.39192 111.04333 0 0 0
0.40073 111.5141 0 0 0
0.40953 112.9538 0 0 0
0.41834 114.35498 0 0 0
0.42715 114.35748 0 0 0
0.43595 114.10443 0 0 0
0.44476 113.83931 0 0 0
0.45357 114.01981 0 0 0
0.46238 113.85059 0 0 0
0.47118 112.17596 0 0 0
0.47999 110.50166 0 0 0
0.48880 110.48582 0 0 0
0.49760 110.61709 0 0 0
0.50641 111.76645 0 0 0
0.51522 112.70025 0 0 0
0.52403 113.31376 0 0 0
0.53283 112.61272 0 0 0
0.54164 111.75623 0 0 0
0.55045 111.86808 0 0 0
0.55925 112.70805 0 0 0
0.56806 113.25793 0 0 0
0.57687 112.07762 0 0 0
0.58568 111.89946 0 0 0
0.59448 111.69861 0 0 0
0.60329 112.24815 0 0 0
0.61210 112.46396 0 0 0
0.62091 112.63622 0 0 0
0.62971 112.33858 0 0 0
0.63852 112.02351 0 0 0
0.64733 110.99883 0 0 0
0.65613 110.32499 0 0 0
0.66494 110.73078 0 0 0
0.67375 112.08038 0 0 0
0.68256 112.65051 0 0 0
0.69136 112.82188 0 0 0
0.70017 112.87254 0 0 0
0.70898 113.53629 0 0 0
0.71778 114.0345 0 0 0
0.72659 114.43555 0 0 0
0.73540 114.0812 0 0 0
0.74421 113.27271 0 0 0
0.75301 113.36128 0 0 0
0.76182 113.31378 0 0 0
0.77063 113.30617 0 0 0
0.77943 113.00538 0 0 0
0.78824 114.07462 0 0 0
0.79705 113.52671 0 0 0
0.80586 113.56056 0 0 0
0.81466 113.86357 0 0 0
0.82347 114.41327 0 0 0
0.83228 113.62103 0 0 0
0.84108 113.89872 0 0 0
0.84989 114.02803 0 0 0
0.85870 115.28915 0 0 0
0.86751 115.67013 0 0 0
0.87631 116.55635 0 0 0
0.88512 117.19505 0 0 0
0.89393 119.01133 0 0 0
0.90273 120.02425 0 0 0
0.91154 121.30619 0 0 0
0.92035 121.94592 0 0 0
0.92916 122.73228 0 0 0
0.93796 124.86527 0 0 0
0.94677 126.9808 0 0 0
0.95558 129.5453 0 0 0
0.96438 129.61469 0 0 0
0.97319 130.59406 0 0 0
0.98200 131.22807 0 0 0
0.99081 134.42601 0 0 0
0.99961 138.91035 0 0 0
1.00842 142.22159 0 0 0
1.01723 146.34416 0 0 0
1.02603 151.04527 0 0 0
1.03484 160.28993 0 0 0
1.04365 168.4823 0 0 0
1.05246 178.25523 0 0 0
1.06126 184.81668 0 0 0
1.07007 197.17075 0 0 0
1.07888 203.57504 0 0 0
1.08768 209.57251 0 0 0
1.09649 213.88902 0 0 0
1.10530 218.76981 0 0 0
1.11411 225.05948 0 0 0
1.12291 230.94792 0 0 0
1.13172 237.80217 0 0 0
1.14053 243.50113 0 0 0
1.14933 247.26175 0 0 0
1.15814 249.33064 0 0 0
1.16695 250.75069 0 0 0
1.17576 252.82367 0 0 0
1.18456 255.02449 0 0 0
1.19337 257.37665 0 0 0
1.20218 259.07526 0 0 0
1.21099 261.16077 0 0 0
1.21979 263.74875 0 0 0
1.22860 265.8522 0 0 0
1.23741 268.28882 0 0 0
1.24621 270.18137 0 0 0
1.25502 271.62695 0 0 0
1.26383 272.63379 0 0 0
1.27264 274.57861 0 0 0
1.28144 276.88559 0 0 0
1.29025 280.70963 0 0 0
1.29906 283.00305 0 0 0
1.30786 285.11856 0 0 0
1.31667 286.60947 0 0 0
1.32548 288.05167 0 0 0
1.33429 289.45844 0 0 0
1.34309 290.03122 0 0 0
1.35190 291.17981 0 0 0
1.36071 291.93701 0 0 0
1.36951 293.09332 0 0 0
1.37832 294.13049 0 0 0
1.38713 296.27655 0 0 0
1.39594 298.41171 0 0 0
1.40474 299.58063 0 0 0
1.41355 299.73169 0 0 0
1.42236 300.89734 0 0 0
1.43116 302.284 0 0 0
1.43997 305.25125 0 0 0
1.44878 306.93958 0 0 0
1.45759 306.65793 0 0 0
1.46639 306.33548 0 0 0
1.47520 308.35959 0 0 0
1.48401 310.5368 0 0 0
1.49281 312.36249 0 0 0
1.50162 314.05984 0 0 0
1.51043 314.61627 0 0 0
1.51924 315.06305 0 0 0
1.52804 315.74063 0 0 0
1.53685 316.77167 0 0 0
1.54566 318.29202 0 0 0
1.55446 319.18631 0 0 0
1.56327 319.56799 0 0 0
1.57208 318.94604 0 0 0
1.58089 319.15359 0 0 0
1.58969 320.21069 0 0 0
1.59850 322.31592 0 0 0
1.60731 323.15485 0 0 0
1.61611 324.47812 0 0 0
1.62492 325.04819 0 0 0
1.63373 326.28757 0 0 0
1.64254 328.09564 0 0 0
1.65134 328.29193 0 0 0
1.66015 329.31677 0 0 0
1.66896 329.70172 0 0 0
1.67776 330.55115 0 0 0
1.68657 330.99637 0 0 0
1.69538 332.91721 0 0 0
1.70419 334.30759 0 0 0
1.71299 334.30527 0 0 0
1.72180 334.51968 0 0 0
1.73061 335.53363 0 0 0
1.73941 336.19257 0 0 0
1.74822 336.72153 0 0 0
1.75703 337.32364 0 0 0
1.76584 338.45547 0 0 0
1.77464 339.21606 0 0 0
1.78345 340.33035 0 0 0
1.79226 341.3172 0 0 0
1.80107 342.65817 0 0 0
1.80987 343.13992 0 0 0
1.81868 343.38074 0 0 0
1.82749 345.3212 0 0 0
1.83629 345.74512 0 0 0
1.84510 346.14026 0 0 0
1.85391 346.37305 0 0 0
1.86272 348.29318 0 0 0
1.87152 349.1572 0 0 0
1.88033 349.40631 0 0 0
1.88914 348.95847 0 0 0
1.89794 349.58771 0 0 0
1.90675 350.39581 0 0 0
1.91556 351.74005 0 0 0
1.92437 352.47546 0 0 0
1.93317 352.9541 0 0 0
1.94198 352.66104 0 0 0
1.95079 353.27289 0 0 0
1.95959 355.2175 0 0 0
1.96840 356.46735 0 0 0
1.97721 356.41141 0 0 0
1.98602 356.49191 0 0 0
1.99482 357.7706 0 0 0
2.00363 359.3584 0 0 0
2.01244 359.70142 0 0 0
2.02124 359.53613 0 0 0
2.03005 359.37241 0 0 0
2.03886 360.02264 0 0 0
2.04767 360.67282 0 0 0
2.05647 361.73648 0 0 0
2.06528 362.13596 0 0 0
2.07409 362.78595 0 0 0
2.08289 363.77603 0 0 0
2.09170 364.45474 0 0 0
2.10051 364.74542 0 0 0
2.10932 366.26508 0 0 0
2.11812 366.00391 0 0 0
2.12693 366.53897 0 0 0
2.13574 367.28528 0 0 0
2.14454 369.52411 0 0 0
2.15335 370.16019 0 0 0
2.16216 370.38956 0 0 0
2.17097 370.42459 0 0 0
2.17977 371.12857 0 0 0
2.18858 371.37561 0 0 0
2.19739 371.70407 0 0 0
2.20619 372.12518 0 0 0
2.21500 372.31592 0 0 0
2.22381 373.46457 0 0 0
2.23262 373.67413 0 0 0
2.24142 373.79495 0 0 0
2.25023 373.85938 0 0 0
2.25904 375.1109 0 0 0
2.26784 376.59897 0 0 0
2.27665 377.48788 0 0 0
2.28546 377.52582 0 0 0
2.29427 377.70941 0 0 0
2.30307 378.52609 0 0 0
2.31188 379.51022 0 0 0
2.32069 380.08948 0 0 0
2.32950 379.29855 0 0 0
2.33830 378.57925 0 0 0
2.34711 379.41354 0 0 0
2.35592 380.46747 0 0 0
2.36472 381.42624 0 0 0
2.37353 382.29211 0 0 0
2.38234 383.17349 0 0 0
2.39115 384.0141 0 0 0
2.39995 384.50104 0 0 0
2.40876 384.78876 0 0 0
2.41757 385.565 0 0 0
2.42637 385.94586 0 0 0
2.43518 386.52118 0 0 0
2.44399 386.64359 0 0 0
2.45280 386.22476 0 0 0
2.46160 386.28857 0 0 0
2.47041 387.81384 0 0 0
2.47922 388.25281 0 0 0
2.48802 388.13519 0 0 0
2.49683 388.36264 0 0 0
2.50564 389.44662 0 0 0
2.51445 390.60849 0 0 0
2.52325 391.29822 0 0 0
2.53206 391.38925 0 0 0
2.54087 391.66281 0 0 0
2.54967 392.01404 0 0 0
2.55848 393.04919 0 0 0
2.56729 394.16702 0 0 0
2.57610 395.35596 0 0 0
2.58490 395.91742 0 0 0
2.59371 396.16653 0 0 0
2.60252 395.76749 0 0 0
2.61132 395.54599 0 0 0
2.62013 395.98434 0 0 0
2.62894 396.64883 0 0 0
2.63775 397.44601 0 0 0
2.64655 398.04062 0 0 0
2.65536 398.21484 0 0 0
2.66417 398.77112 0 0 0
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33.09292 188.57359 0 0 0
33.10173 185.12811 0 0 0
33.11054 174.84691 0 0 0
33.11934 174.48289 0 0 0
33.12815 183.40067 0 0 0
33.13696 187.96828 0 0 0
33.14577 194.85327 0 0 0
33.15457 198.60594 0 0 0
33.16338 189.50711 0 0 0
33.17219 184.54848 0 0 0
33.18100 179.34233 0 0 0
33.18980 173.70395 0 0 0
33.19861 179.55003 0 0 0
33.20742 180.76953 0 0 0
33.21623 181.37479 0 0 0
33.22503 186.36827 0 0 0
33.23384 190.09258 0 0 0
33.24265 181.77126 0 0 0
33.25145 176.96339 0 0 0
33.26026 196.71788 0 0 0
33.26907 207.0419 0 0 0
33.27787 202.08359 0 0 0
33.28668 190.04179 0 0 0
33.29549 179.87155 0 0 0
33.30430 177.90884 0 0 0
33.31310 176.89821 0 0 0
33.32191 175.60123 0 0 0
33.33071 165.79851 0 0 0
33.33952 161.57176 0 0 0
33.34833 181.07626 0 0 0
33.35714 186.50629 0 0 0
33.36594 180.01747 0 0 0
33.37475 190.43961 0 0 0
33.38356 198.51276 0 0 0
33.39236 192.98248 0 0 0
33.40117 178.77235 0 0 0
33.40998 175.71867 0 0 0
33.41879 187.7728 0 0 0
33.42759 180.11836 0 0 0
33.43640 169.52782 0 0 0
33.44521 177.46838 0 0 0
33.45402 189.42458 0 0 0
33.46282 189.02118 0 0 0
33.47163 187.1461 0 0 0
33.48044 186.84146 0 0 0
33.48925 190.87874 0 0 0
33.49805 183.48793 0 0 0
33.50686 182.01447 0 0 0
33.51567 191.88181 0 0 0
33.52448 197.50858 0 0 0
33.53328 192.59265 0 0 0
33.54209 181.54955 0 0 0
33.55090 176.84679 0 0 0
33.55970 187.60002 0 0 0
33.56851 201.89891 0 0 0
33.57732 205.88196 0 0 0
33.58612 201.1797 0 0 0
33.59493 191.46094 0 0 0
33.60374 183.40099 0 0 0
33.61254 179.14165 0 0 0
33.62135 182.53976 0 0 0
33.63016 187.58493 0 0 0
33.63897 189.0289 0 0 0
33.64777 192.27278 0 0 0
33.65658 186.94638 0 0 0
33.66539 177.56496 0 0 0
33.67419 175.83987 0 0 0
33.68300 178.82089 0 0 0
33.69181 175.50159 0 0 0
33.70062 171.08871 0 0 0
33.70942 171.97453 0 0 0
33.71823 180.42006 0 0 0
33.72704 179.92059 0 0 0
33.73584 184.09848 0 0 0
33.74465 191.97348 0 0 0
33.75346 199.05966 0 0 0
33.76227 206.50784 0 0 0
33.77107 205.50493 0 0 0
33.77988 208.8506 0 0 0
33.78869 206.77544 0 0 0
33.79750 190.21446 0 0 0
33.80630 172.10823 0 0 0
33.81511 164.58521 0 0 0
33.82392 172.21275 0 0 0
33.83273 181.12939 0 0 0
33.84153 191.10336 0 0 0
33.85034 204.25423 0 0 0
33.85915 215.18214 0 0 0
33.86795 214.90421 0 0 0
33.87676 202.95537 0 0 0
33.88557 197.74074 0 0 0
33.89437 191.0696 0 0 0
33.90318 179.53081 0 0 0
33.91199 175.54201 0 0 0
33.92079 186.23235 0 0 0
33.92960 193.60229 0 0 0
33.93841 189.36931 0 0 0
33.94722 184.22475 0 0 0
33.95602 180.4048 0 0 0
33.96483 184.41798 0 0 0
33.97364 189.63989 0 0 0
33.98244 190.68149 0 0 0
33.99125 189.04648 0 0 0
34.00006 190.54385 0 0 0
34.00887 194.16687 0 0 0
34.01767 195.57263 0 0 0
34.02648 188.93661 0 0 0
34.03529 179.53584 0 0 0
34.04410 171.3089 0 0 0
34.05290 170.92732 0 0 0
34.06171 182.49196 0 0 0
34.07052 196.03622 0 0 0
34.07933 201.21193 0 0 0
34.08813 203.93159 0 0 0
34.09694 205.74567 0 0 0
34.10575 198.4485 0 0 0
34.11456 179.68634 0 0 0
34.12336 176.50502 0 0 0
34.13217 184.77196 0 0 0
34.14098 181.71352 0 0 0
34.14978 179.44931 0 0 0
34.15859 188.74521 0 0 0
34.16740 196.16373 0 0 0
34.17621 188.56618 0 0 0
34.18501 193.14688 0 0 0
34.19382 204.0549 0 0 0
34.20262 206.30202 0 0 0
34.21143 204.07544 0 0 0
34.22024 198.58723 0 0 0
34.22905 189.86238 0 0 0
34.23785 182.28944 0 0 0
34.24666 186.52739 0 0 0
34.25547 197.35588 0 0 0
34.26427 206.00125 0 0 0
34.27308 208.96516 0 0 0
34.28189 200.78459 0 0 0
34.29069 198.94563 0 0 0
34.29950 196.56638 0 0 0
34.30831 197.99016 0 0 0
34.31712 187.01131 0 0 0
34.32592 174.03128 0 0 0
34.33473 181.2458 0 0 0
34.34354 195.26828 0 0 0
34.35235 202.28503 0 0 0
34.36115 201.61159 0 0 0
34.36996 202.88881 0 0 0
34.37877 205.11282 0 0 0
34.38758 202.49503 0 0 0
34.39638 202.15367 0 0 0
34.40519 207.02448 0 0 0
34.41400 206.77911 0 0 0
34.42281 201.37265 0 0 0
34.43161 200.37 0 0 0
34.44042 203.84457 0 0 0
34.44923 198.90614 0 0 0
34.45804 197.63873 0 0 0
34.46684 199.45561 0 0 0
34.47565 193.12267 0 0 0
34.48445 194.39417 0 0 0
34.49326 194.74664 0 0 0
34.50207 192.06732 0 0 0
34.51088 201.84755 0 0 0
34.51968 210.7634 0 0 0
34.52849 216.19273 0 0 0
34.53730 208.34375 0 0 0
34.54610 189.29819 0 0 0
34.55491 185.52542 0 0 0
34.56372 186.05206 0 0 0
34.57252 190.34494 0 0 0
34.58133 199.15727 0 0 0
34.59014 200.35292 0 0 0
34.59895 207.12006 0 0 0
34.60775 212.01988 0 0 0
34.61656 207.59952 0 0 0
34.62537 204.04329 0 0 0
34.63418 204.69685 0 0 0
34.64298 202.15265 0 0 0
34.65179 203.30737 0 0 0
34.66060 206.95755 0 0 0
34.66941 202.20352 0 0 0
34.67821 203.13841 0 0 0
34.68702 197.45775 0 0 0
34.69583 188.50352 0 0 0
34.70463 203.35753 0 0 0
34.71344 209.34818 0 0 0
34.72225 219.92723 0 0 0
34.73106 218.23357 0 0 0
34.73986 209.64491 0 0 0
34.74867 209.51912 0 0 0
34.75748 209.00542 0 0 0
34.76629 225.57745 0 0 0
34.77509 229.01886 0 0 0
34.78390 216.14722 0 0 0
34.79271 221.68576 0 0 0
34.80151 223.24028 0 0 0
34.81032 222.76186 0 0 0
34.81913 225.55931 0 0 0
34.82793 226.61578 0 0 0
34.83674 210.11435 0 0 0
34.84555 201.74106 0 0 0
34.85435 213.24474 0 0 0
34.86316 220.6891 0 0 0
34.87197 225.84755 0 0 0
34.88077 225.77205 0 0 0
34.88958 238.80069 0 0 0
34.89839 242.71103 0 0 0
34.90720 225.25349 0 0 0
34.91600 211.97772 0 0 0
34.92481 206.52516 0 0 0
34.93362 210.21965 0 0 0
34.94243 192.28777 0 0 0
34.95123 177.92548 0 0 0
34.96004 179.15565 0 0 0
34.96885 190.84978 0 0 0
34.97766 206.53033 0 0 0
34.98646 211.71228 0 0 0
34.99527 209.27344 0 0 0
35.00408 207.30823 0 0 0
35.01289 212.39302 0 0 0
35.02169 214.59189 0 0 0
35.03050 217.44821 0 0 0
35.03931 217.11617 0 0 0
35.04812 215.87854 0 0 0
35.05692 209.82948 0 0 0
35.06573 209.28047 0 0 0
35.07453 215.47057 0 0 0
35.08334 209.41518 0 0 0
35.09215 198.18396 0 0 0
35.10096 197.23277 0 0 0
35.10976 215.34409 0 0 0
35.11857 226.14702 0 0 0
35.12738 225.4729 0 0 0
35.13618 218.95601 0 0 0
35.14499 211.80058 0 0 0
35.15380 214.5522 0 0 0
35.16260 219.8237 0 0 0
35.17141 222.95135 0 0 0
35.18022 225.19267 0 0 0
35.18903 222.34897 0 0 0
35.19783 217.62366 0 0 0
35.20664 214.49925 0 0 0
35.21545 216.05882 0 0 0
35.22425 214.9576 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_011rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031872'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T11:36|clau1_011rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T11:36
_pd_proc_info_datetime           2020-10-21T11:36
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     57
_refine_ls_goodness_of_fit_all   0.920
_refine_ls_shift/su_max          0.0011
_refine_ls_wR_factor_obs         0.03174
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   4.9201(5)
_cell_length_b                   12.15166(23)
_cell_length_c                   4.3032(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.543(5)
_cell_angle_gamma                90
_cell_volume                     256.473(14)
_exptl_crystal_density_diffrn    5.1237
_cell_measurement_temperature    293
_cell_measurement_pressure       7.85e6(5)
_diffrn_ambient_pressure         7.85e6(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2605(10) 0.09023(25) 0.0617(8) 1.000 Uiso 0.0045(14) 4
As2 As 0.3322(8) 0.35629(28) 0.0237(8) 1.000 Uiso 0.0045 4
O3 O 0.435(3) 0.2184(6) 0.114(5) 1.000 Uiso 0.0045 4
O4 O 0.6538(24) 0.4038(14) 0.1676(23) 1.000 Uiso 0.0045 4
O5 O -0.0465(29) 0.1518(17) 0.1512(28) 1.000 Uiso 0.0045 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.784(8) 1_555 1_555 yes
As1 O4 1.736(8) 1_555 4_454 yes
As1 O5 1.756(8) 1_555 1_555 yes
As2 O3 1.783(8) 1_555 1_555 yes
As2 O4 1.751(8) 1_555 1_555 yes
As2 O5 1.757(8) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 101.1(9) 1_555 1_555 4_454 yes
O3 As1 O5 90.8(10) 1_555 1_555 1_555 yes
O4 As1 O5 89.9(6) 4_454 1_555 1_555 yes
O3 As2 O4 90.0(7) 1_555 1_555 1_555 yes
O3 As2 O5 92.0(11) 1_555 1_555 4_554 yes
O4 As2 O5 88.8(6) 1_555 1_555 4_554 yes
As1 O3 As2 131.9(8) 1_555 1_555 1_555 yes
As1 O4 As2 123.7(8) 4_555 1_555 1_555 yes
As1 O5 As2 122.5(8) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.075(22); 0:0:C(4,4) = 0.716(25); 
    0:0:C(6,-2) = -0.022(32); 0:0:C(2,-2) = 0.177(14); 0:0:C(4,-4) = 0.110(21); 
    0:0:C(2,2) = 0.573(18); 0:0:C(4,0) = 0.068(21); 0:0:C(6,-6) = -0.55(3); 
    0:0:C(6,4) = 0.189(26); 0:0:C(4,2) = -0.094(20); 0:0:C(6,2) = 0.273(29); 
    0:0:C(6,-4) = -0.059(23); 0:0:C(6,0) = 0.16(3); 0:0:C(2,0) = 0.811(17); 
    0:0:C(4,-2) = -0.387(20); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    4.5(7)e2, -84(13), 5.7(7), 4.84(17), 25(4), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.06001
_refine_ls_R_Fsqd_factor         0.15244
_pd_proc_ls_prof_R_factor        0.01985
_pd_proc_ls_prof_wR_factor       0.03154
_gsas_proc_ls_prof_R_B_factor    0.03725
_gsas_proc_ls_prof_wR_B_factor   0.05822
_pd_proc_ls_prof_wR_expected     0.03497
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 15 terms:
    724.2(18), 424(11), 1.9(4)e2, -2.49(16)e3, 2.87(20)e3, 1.83(7)e4, 
    -3.339(29)e4, -5.56(10)e4, 1.1464(14)e5, 8.202(13)e4, -1.8181(23)e5, 
    -5.87(12)e4, 1.3787(25)e5, 1.64(7)e4, -4.046(25)e4, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             183
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              -3
_reflns_limit_l_max              3
_reflns_d_resolution_low         6.076
_reflns_d_resolution_high        1.133

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 100.70033 0 0 0
0.01320 101.23376 0 0 0
0.02201 104.84339 0 0 0
0.03081 106.20372 0 0 0
0.03961 112.83032 0 0 0
0.04841 110.18221 0 0 0
0.05721 105.2577 0 0 0
0.06602 103.23016 0 0 0
0.07482 104.46413 0 0 0
0.08362 104.88036 0 0 0
0.09242 103.34699 0 0 0
0.10122 105.33391 0 0 0
0.11003 106.57276 0 0 0
0.11883 107.61965 0 0 0
0.12763 107.59333 0 0 0
0.13643 109.39468 0 0 0
0.14523 110.05122 0 0 0
0.15404 109.19579 0 0 0
0.16284 109.78465 0 0 0
0.17164 109.59042 0 0 0
0.18044 108.82076 0 0 0
0.18925 107.60719 0 0 0
0.19805 106.12239 0 0 0
0.20685 106.54231 0 0 0
0.21565 107.31635 0 0 0
0.22445 107.29522 0 0 0
0.23326 106.63911 0 0 0
0.24206 106.66195 0 0 0
0.25086 107.72093 0 0 0
0.25966 108.41132 0 0 0
0.26846 110.22703 0 0 0
0.27727 110.01196 0 0 0
0.28607 111.61066 0 0 0
0.29487 112.64831 0 0 0
0.30367 113.5423 0 0 0
0.31248 112.79546 0 0 0
0.32128 113.24083 0 0 0
0.33008 114.55616 0 0 0
0.33888 114.97925 0 0 0
0.34768 115.00779 0 0 0
0.35649 114.03372 0 0 0
0.36529 112.24207 0 0 0
0.37409 111.10395 0 0 0
0.38289 110.83152 0 0 0
0.39169 110.28261 0 0 0
0.40050 110.3763 0 0 0
0.40930 110.08208 0 0 0
0.41810 110.87275 0 0 0
0.42690 110.90666 0 0 0
0.43570 111.17133 0 0 0
0.44451 111.55889 0 0 0
0.45331 112.67131 0 0 0
0.46211 112.57901 0 0 0
0.47091 112.1571 0 0 0
0.47972 111.88744 0 0 0
0.48852 112.00687 0 0 0
0.49732 111.77611 0 0 0
0.50612 111.31295 0 0 0
0.51492 110.15497 0 0 0
0.52373 110.08517 0 0 0
0.53253 111.00122 0 0 0
0.54133 111.64366 0 0 0
0.55013 110.30154 0 0 0
0.55893 109.73296 0 0 0
0.56774 109.84787 0 0 0
0.57654 111.36858 0 0 0
0.58534 112.68972 0 0 0
0.59414 112.84405 0 0 0
0.60295 112.15884 0 0 0
0.61175 111.93019 0 0 0
0.62055 112.56395 0 0 0
0.62935 111.707 0 0 0
0.63815 110.77377 0 0 0
0.64696 111.32829 0 0 0
0.65576 112.48233 0 0 0
0.66456 113.1692 0 0 0
0.67336 112.74377 0 0 0
0.68216 112.12327 0 0 0
0.69097 111.23943 0 0 0
0.69977 111.36163 0 0 0
0.70857 111.59588 0 0 0
0.71737 112.00727 0 0 0
0.72617 113.26911 0 0 0
0.73498 114.12972 0 0 0
0.74378 114.01125 0 0 0
0.75258 113.71112 0 0 0
0.76138 113.54549 0 0 0
0.77019 113.08065 0 0 0
0.77899 112.59225 0 0 0
0.78779 113.59888 0 0 0
0.79659 115.63435 0 0 0
0.80539 116.62405 0 0 0
0.81420 115.51196 0 0 0
0.82300 115.13171 0 0 0
0.83180 114.82614 0 0 0
0.84060 114.58282 0 0 0
0.84940 114.79276 0 0 0
0.85821 115.56638 0 0 0
0.86701 115.95132 0 0 0
0.87581 116.46099 0 0 0
0.88461 118.12926 0 0 0
0.89342 119.05274 0 0 0
0.90222 120.16953 0 0 0
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_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_021rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031881'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T14:05|clau1_021rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T14:05
_pd_proc_info_datetime           2020-10-21T14:05
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     57
_refine_ls_goodness_of_fit_all   0.504
_refine_ls_shift/su_max          0.0011
_refine_ls_wR_factor_obs         0.01753
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   4.5965(6)
_cell_length_b                   11.5222(7)
_cell_length_c                   4.0319(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.769(4)
_cell_angle_gamma                90
_cell_volume                     212.796(15)
_exptl_crystal_density_diffrn    6.1754
_cell_measurement_temperature    293
_cell_measurement_pressure       2.746e7(5)
_diffrn_ambient_pressure         2.746e7(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2853(10) 0.08250(31) 0.0815(9) 1.000 Uiso 0.0074(18) 4
As2 As 0.3141(8) 0.3559(4) 0.0393(8) 1.000 Uiso 0.0074 4
O3 O 0.4713(23) 0.2173(5) 0.102(5) 1.000 Uiso 0.0074 4
O4 O 0.6569(25) 0.4201(15) 0.1590(19) 1.000 Uiso 0.0074 4
O5 O -0.0772(22) 0.1255(21) 0.1318(17) 1.000 Uiso 0.0074 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.771(5) 1_555 1_555 yes
As1 O4 1.756(5) 1_555 4_454 yes
As1 O5 1.766(5) 1_555 1_555 yes
As2 O3 1.763(5) 1_555 1_555 yes
As2 O4 1.771(5) 1_555 1_555 yes
As2 O5 1.769(5) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 100.5(9) 1_555 1_555 4_454 yes
O3 As1 O5 101.8(10) 1_555 1_555 1_555 yes
O4 As1 O5 82.6(4) 4_454 1_555 1_555 yes
O3 As2 O4 89.7(7) 1_555 1_555 1_555 yes
O3 As2 O5 95.7(12) 1_555 1_555 4_554 yes
O4 As2 O5 83.6(4) 1_555 1_555 4_554 yes
As1 O3 As2 126.7(6) 1_555 1_555 1_555 yes
As1 O4 As2 118.5(5) 4_555 1_555 1_555 yes
As1 O5 As2 118.8(5) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = -0.056(25); 0:0:C(4,4) = 0.198(24); 
    0:0:C(6,-2) = -0.02(3); 0:0:C(2,-2) = 0.122(18); 0:0:C(4,-4) = -0.279(22); 
    0:0:C(2,2) = 0.409(16); 0:0:C(4,0) = -0.472(22); 0:0:C(6,-6) = -0.144(31); 
    0:0:C(6,4) = -0.068(29); 0:0:C(4,2) = -0.150(21); 0:0:C(6,2) = -0.005(30); 
    0:0:C(6,-4) = 0.098(22); 0:0:C(6,0) = -0.059(28); 0:0:C(2,0) = -0.204(14); 
    0:0:C(4,-2) = 0.122(27); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    5.7(5)e3, -9.1(8)e2, 43(4), 28.6(5), 4(12), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.02699
_refine_ls_R_Fsqd_factor         0.04852
_pd_proc_ls_prof_R_factor        0.01190
_pd_proc_ls_prof_wR_factor       0.01749
_gsas_proc_ls_prof_R_B_factor    0.01975
_gsas_proc_ls_prof_wR_B_factor   0.03577
_pd_proc_ls_prof_wR_expected     0.03523
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 15 terms:
    748.7(14), 385(5), 168(23), -1.37(4)e3, -1.54(11)e3, 1.367(8)e4, 
    1.25(15)e3, -48336(18), 8.98(7)e3, 7.804(7)e4, -2.446(12)e4, 
    -5.979(5)e4, 2.323(15)e4, 1.769(7)e4, -7.71(15)e3, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             163
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              -3
_reflns_limit_l_max              3
_reflns_d_resolution_low         5.761
_reflns_d_resolution_high        1.111

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 104.67757 0 0 0
0.01320 102.03979 0 0 0
0.02201 102.31866 0 0 0
0.03081 102.75204 0 0 0
0.03961 105.67888 0 0 0
0.04841 109.16094 0 0 0
0.05721 111.59198 0 0 0
0.06602 113.00689 0 0 0
0.07482 116.88712 0 0 0
0.08362 118.38766 0 0 0
0.09242 115.83501 0 0 0
0.10122 108.74431 0 0 0
0.11003 105.98199 0 0 0
0.11883 104.72611 0 0 0
0.12763 105.87795 0 0 0
0.13643 105.77489 0 0 0
0.14523 104.09142 0 0 0
0.15404 104.35476 0 0 0
0.16284 105.92966 0 0 0
0.17164 105.64501 0 0 0
0.18044 106.36784 0 0 0
0.18925 105.14603 0 0 0
0.19805 105.3195 0 0 0
0.20685 105.03912 0 0 0
0.21565 105.43996 0 0 0
0.22445 105.7572 0 0 0
0.23326 105.14281 0 0 0
0.24206 105.29076 0 0 0
0.25086 105.05306 0 0 0
0.25966 105.76784 0 0 0
0.26846 107.84636 0 0 0
0.27727 110.82091 0 0 0
0.28607 111.45972 0 0 0
0.29487 109.99237 0 0 0
0.30367 109.97859 0 0 0
0.31248 110.77734 0 0 0
0.32128 110.83687 0 0 0
0.33008 110.46045 0 0 0
0.33888 110.52731 0 0 0
0.34768 110.32068 0 0 0
0.35649 109.77663 0 0 0
0.36529 110.49451 0 0 0
0.37409 111.51929 0 0 0
0.38289 112.31902 0 0 0
0.39169 110.91626 0 0 0
0.40050 109.96966 0 0 0
0.40930 109.00765 0 0 0
0.41810 109.28146 0 0 0
0.42690 109.29168 0 0 0
0.43570 109.87609 0 0 0
0.44451 110.18246 0 0 0
0.45331 110.71578 0 0 0
0.46211 111.93033 0 0 0
0.47091 112.50042 0 0 0
0.47972 112.06813 0 0 0
0.48852 110.47939 0 0 0
0.49732 109.52303 0 0 0
0.50612 109.95962 0 0 0
0.51492 110.13421 0 0 0
0.52373 109.02112 0 0 0
0.53253 108.31239 0 0 0
0.54133 109.41932 0 0 0
0.55013 110.68671 0 0 0
0.55893 111.98257 0 0 0
0.56774 111.32494 0 0 0
0.57654 110.66844 0 0 0
0.58534 110.28733 0 0 0
0.59414 109.97683 0 0 0
0.60295 110.67098 0 0 0
0.61175 111.20876 0 0 0
0.62055 110.68074 0 0 0
0.62935 109.23925 0 0 0
0.63815 108.88322 0 0 0
0.64696 109.21375 0 0 0
0.65576 110.64977 0 0 0
0.66456 109.90659 0 0 0
0.67336 108.06052 0 0 0
0.68216 108.96611 0 0 0
0.69097 111.17088 0 0 0
0.69977 111.74651 0 0 0
0.70857 111.25767 0 0 0
0.71737 111.71049 0 0 0
0.72617 111.32264 0 0 0
0.73498 111.54041 0 0 0
0.74378 111.50697 0 0 0
0.75258 112.4189 0 0 0
0.76138 112.31094 0 0 0
0.77019 111.91877 0 0 0
0.77899 111.61462 0 0 0
0.78779 111.91483 0 0 0
0.79659 112.24773 0 0 0
0.80539 111.465 0 0 0
0.81420 110.75191 0 0 0
0.82300 111.86855 0 0 0
0.83180 112.41343 0 0 0
0.84060 113.60017 0 0 0
0.84940 115.1021 0 0 0
0.85821 116.87138 0 0 0
0.86701 117.4778 0 0 0
0.87581 116.9924 0 0 0
0.88461 116.62037 0 0 0
0.89342 117.11793 0 0 0
0.90222 118.72872 0 0 0
0.91102 121.09943 0 0 0
0.91982 122.73828 0 0 0
0.92862 123.69243 0 0 0
0.93743 124.43948 0 0 0
0.94623 124.83867 0 0 0
0.95503 124.29166 0 0 0
0.96383 127.75493 0 0 0
0.97263 131.61757 0 0 0
0.98144 132.33577 0 0 0
0.99024 133.31244 0 0 0
0.99904 136.36681 0 0 0
1.00784 137.44403 0 0 0
1.01664 142.96794 0 0 0
1.02545 149.7778 0 0 0
1.03425 159.80884 0 0 0
1.04305 170.08804 0 0 0
1.05185 181.49438 0 0 0
1.06066 186.923 0 0 0
1.06946 193.60016 0 0 0
1.07826 196.29489 0 0 0
1.08706 199.92693 0 0 0
1.09586 205.14729 0 0 0
1.10467 212.41074 0 0 0
1.11347 220.32722 0 0 0
1.12227 225.95694 0 0 0
1.13107 230.54953 0 0 0
1.13987 233.38078 0 0 0
1.14868 235.13974 0 0 0
1.15748 237.32417 0 0 0
1.16628 240.42026 0 0 0
1.17508 244.67235 0 0 0
1.18389 247.37955 0 0 0
1.19269 249.22412 0 0 0
1.20149 249.81862 0 0 0
1.21029 251.19382 0 0 0
1.21909 253.62859 0 0 0
1.22790 256.56952 0 0 0
1.23670 260.13535 0 0 0
1.24550 262.37167 0 0 0
1.25430 263.49442 0 0 0
1.26310 263.737 0 0 0
1.27191 265.39017 0 0 0
1.28071 267.35641 0 0 0
1.28951 270.14966 0 0 0
1.29831 272.91772 0 0 0
1.30711 274.49033 0 0 0
1.31592 275.73978 0 0 0
1.32472 276.5195 0 0 0
1.33352 277.93832 0 0 0
1.34232 279.30597 0 0 0
1.35113 280.90662 0 0 0
1.35993 280.89188 0 0 0
1.36873 280.72696 0 0 0
1.37753 282.59808 0 0 0
1.38633 284.69238 0 0 0
1.39514 286.38434 0 0 0
1.40394 286.57117 0 0 0
1.41274 287.41672 0 0 0
1.42154 288.36292 0 0 0
1.43034 290.39255 0 0 0
1.43915 291.50909 0 0 0
1.44795 292.40869 0 0 0
1.45675 292.7142 0 0 0
1.46555 293.61191 0 0 0
1.47436 294.08307 0 0 0
1.48316 294.66452 0 0 0
1.49196 297.65424 0 0 0
1.50076 299.12686 0 0 0
1.50956 300.45215 0 0 0
1.51837 301.44067 0 0 0
1.52717 302.42072 0 0 0
1.53597 302.50815 0 0 0
1.54477 303.79169 0 0 0
1.55357 305.19623 0 0 0
1.56238 306.29709 0 0 0
1.57118 306.65802 0 0 0
1.57998 307.46448 0 0 0
1.58878 308.92535 0 0 0
1.59758 310.02118 0 0 0
1.60639 309.92139 0 0 0
1.61519 310.29636 0 0 0
1.62399 311.68503 0 0 0
1.63279 312.77441 0 0 0
1.64160 312.69907 0 0 0
1.65040 312.69659 0 0 0
1.65920 313.9248 0 0 0
1.66800 314.96347 0 0 0
1.67680 315.13654 0 0 0
1.68561 316.48022 0 0 0
1.69441 317.3465 0 0 0
1.70321 317.62741 0 0 0
1.71201 318.55344 0 0 0
1.72081 319.48459 0 0 0
1.72962 319.38986 0 0 0
1.73842 320.2478 0 0 0
1.74722 321.14789 0 0 0
1.75602 321.89651 0 0 0
1.76483 322.3931 0 0 0
1.77363 324.04037 0 0 0
1.78243 324.82422 0 0 0
1.79123 325.18198 0 0 0
1.80003 326.23315 0 0 0
1.80884 327.34802 0 0 0
1.81764 327.78348 0 0 0
1.82644 329.10114 0 0 0
1.83524 329.97614 0 0 0
1.84404 330.69455 0 0 0
1.85285 331.21942 0 0 0
1.86165 331.90973 0 0 0
1.87045 332.6629 0 0 0
1.87925 334.03989 0 0 0
1.88805 334.32175 0 0 0
1.89686 333.2543 0 0 0
1.90566 332.92789 0 0 0
1.91446 333.85928 0 0 0
1.92326 335.06085 0 0 0
1.93207 335.83643 0 0 0
1.94087 336.36206 0 0 0
1.94967 336.81808 0 0 0
1.95847 336.84079 0 0 0
1.96727 336.78665 0 0 0
1.97608 336.9736 0 0 0
1.98488 338.27963 0 0 0
1.99368 339.65775 0 0 0
2.00248 340.79428 0 0 0
2.01128 340.69681 0 0 0
2.02009 341.35922 0 0 0
2.02889 341.49768 0 0 0
2.03769 341.65503 0 0 0
2.04649 342.11633 0 0 0
2.05530 343.29053 0 0 0
2.06410 344.85031 0 0 0
2.07290 345.67966 0 0 0
2.08170 345.96365 0 0 0
2.09050 346.56799 0 0 0
2.09931 346.5683 0 0 0
2.10811 346.50967 0 0 0
2.11691 347.34943 0 0 0
2.12571 348.28214 0 0 0
2.13451 348.99902 0 0 0
2.14332 348.80325 0 0 0
2.15212 350.47009 0 0 0
2.16092 350.97925 0 0 0
2.16972 350.63174 0 0 0
2.17852 351.10089 0 0 0
2.18733 352.36838 0 0 0
2.19613 353.88904 0 0 0
2.20493 353.80823 0 0 0
2.21373 354.03183 0 0 0
2.22254 354.82236 0 0 0
2.23134 355.46509 0 0 0
2.24014 356.31305 0 0 0
2.24894 357.00766 0 0 0
2.25774 355.93137 0 0 0
2.26655 356.14667 0 0 0
2.27535 356.40442 0 0 0
2.28415 357.35947 0 0 0
2.29295 357.79767 0 0 0
2.30175 358.302 0 0 0
2.31056 358.59308 0 0 0
2.31936 359.01599 0 0 0
2.32816 359.29474 0 0 0
2.33696 359.10257 0 0 0
2.34576 359.92184 0 0 0
2.35457 360.6315 0 0 0
2.36337 360.75879 0 0 0
2.37217 361.61469 0 0 0
2.38097 361.94687 0 0 0
2.38978 362.86349 0 0 0
2.39858 362.23929 0 0 0
2.40738 362.2309 0 0 0
2.41618 362.68756 0 0 0
2.42498 364.00879 0 0 0
2.43379 364.69455 0 0 0
2.44259 365.42664 0 0 0
2.45139 366.02368 0 0 0
2.46019 366.28705 0 0 0
2.46899 367.25873 0 0 0
2.47780 368.72842 0 0 0
2.48660 369.44946 0 0 0
2.49540 369.11984 0 0 0
2.50420 369.0535 0 0 0
2.51301 368.23529 0 0 0
2.52181 367.88312 0 0 0
2.53061 368.16223 0 0 0
2.53941 368.32648 0 0 0
2.54821 369.55783 0 0 0
2.55702 369.66229 0 0 0
2.56582 370.40643 362.444829 362.282928 0.002699737
2.57462 370.48203 363.684325 363.521799 0.002699186
2.58342 371.48352 364.878125 364.714969 0.002691909
2.59222 372.22263 366.027647 365.863858 0.002686564
2.60103 373.01016 367.134266 366.969837 0.002680892
2.60983 372.92804 368.199337 368.034265 0.002681482
2.61863 371.73679 369.224209 369.058489 0.002690075
2.62743 371.7692 370.210175 370.043802 0.002689841
2.63624 373.17255 371.158487 370.991457 0.002679726
2.64504 374.43549 372.070351 371.902659 0.002670687
2.65384 374.34195 372.947036 372.778675 0.002671354
2.66264 374.73364 373.789687 373.620654 0.002668562
2.67144 374.50845 374.599456 374.429745 0.002670167
2.68025 374.70367 375.37744 375.207046 0.002668776
2.68905 375.53555 376.12479 375.953708 0.002662864
2.69785 376.47928 376.842549 376.670773 0.002656189
2.70665 376.26639 377.531753 377.359278 0.002657692
2.71545 376.03931 378.193439 378.020259 0.002659296
2.72426 377.10333 378.828571 378.654681 0.002651793
2.73306 377.68625 379.438163 379.263557 0.0026477
2.74186 378.10745 380.023139 379.847811 0.002644751
2.75066 378.45969 380.584421 380.408366 0.002642289
2.75946 378.34372 381.122892 380.946103 0.002643099
2.76827 378.40039 381.639463 381.461934 0.002642703
2.77707 377.94327 382.134971 381.956696 0.0026459
2.78587 378.63 382.610242 382.431216 0.002641101
2.79467 378.41357 383.066089 382.886304 0.002642611
2.80348 378.81717 383.503311 383.322761 0.002639796
2.81228 379.62955 383.922677 383.741356 0.002634147
2.82108 380.06937 384.324931 384.142831 0.002631099
2.82988 381.04163 384.710788 384.527903 0.002624385
2.83868 382.20456 385.080984 384.897307 0.0026164
2.84749 382.99359 385.436195 385.251719 0.00261101
2.85629 382.8205 385.777092 385.591811 0.00261219
2.86509 382.78705 386.104325 385.918231 0.002612419
2.87389 383.60901 386.418529 386.231613 0.002606821
2.88269 384.43655 386.720327 386.532583 0.002601209
2.89150 384.62924 387.010318 386.821738 0.002599906
2.90030 384.76471 387.289081 387.099658 0.002598991
2.90910 384.5386 387.557173 387.366897 0.002600519
2.91790 384.79755 387.815161 387.624025 0.002598769
2.92670 385.39642 388.063568 387.871564 0.002594731
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32.19375 852.83789 0 0 0
32.20256 851.05139 0 0 0
32.21136 844.12634 0 0 0
32.22016 849.5885 0 0 0
32.22896 850.22186 0 0 0
32.23776 848.24457 0 0 0
32.24657 847.6958 0 0 0
32.25537 843.67828 0 0 0
32.26417 846.19226 0 0 0
32.27297 852.96826 0 0 0
32.28178 853.91388 0 0 0
32.29058 846.46088 0 0 0
32.29938 840.86346 0 0 0
32.30818 841.0257 0 0 0
32.31698 843.82452 0 0 0
32.32579 842.43372 0 0 0
32.33459 837.70636 0 0 0
32.34339 834.12286 0 0 0
32.35219 837.13776 0 0 0
32.36099 840.36194 0 0 0
32.36980 839.33868 0 0 0
32.37860 842.1228 0 0 0
32.38740 837.54425 0 0 0
32.39620 827.2561 0 0 0
32.40500 833.10834 0 0 0
32.41381 837.25262 0 0 0
32.42261 836.07477 0 0 0
32.43141 838.38434 0 0 0
32.44021 831.30615 0 0 0
32.44902 831.06378 0 0 0
32.45782 838.6004 0 0 0
32.46662 838.35632 0 0 0
32.47542 833.07135 0 0 0
32.48422 834.54755 0 0 0
32.49303 834.64227 0 0 0
32.50183 819.01782 0 0 0
32.51063 814.46185 0 0 0
32.51943 813.88312 0 0 0
32.52823 823.8606 0 0 0
32.53704 832.23883 0 0 0
32.54584 817.75201 0 0 0
32.55464 817.1507 0 0 0
32.56344 829.87555 0 0 0
32.57225 822.28491 0 0 0
32.58105 796.53729 0 0 0
32.58985 789.42737 0 0 0
32.59865 790.01013 0 0 0
32.60745 790.9295 0 0 0
32.61626 799.59381 0 0 0
32.62506 805.31671 0 0 0
32.63386 805.57959 0 0 0
32.64266 798.42218 0 0 0
32.65146 806.07288 0 0 0
32.66027 805.09149 0 0 0
32.66907 794.22833 0 0 0
32.67787 789.76923 0 0 0
32.68667 780.77252 0 0 0
32.69547 785.8465 0 0 0
32.70428 774.54492 0 0 0
32.71308 762.71753 0 0 0
32.72188 754.68225 0 0 0
32.73068 742.66272 0 0 0
32.73949 729.49237 0 0 0
32.74829 714.8443 0 0 0
32.75709 712.7915 0 0 0
32.76589 706.20337 0 0 0
32.77469 683.59143 0 0 0
32.78350 668.78156 0 0 0
32.79230 637.81689 0 0 0
32.80110 593.35828 0 0 0
32.80990 558.43109 0 0 0
32.81870 494.45782 0 0 0
32.82751 402.23743 0 0 0
32.83631 272.17944 0 0 0
32.84511 190.60292 0 0 0
32.85391 186.57886 0 0 0
32.86271 183.24104 0 0 0
32.87152 179.52469 0 0 0
32.88032 177.38507 0 0 0
32.88912 186.08952 0 0 0
32.89792 194.16388 0 0 0
32.90673 195.05479 0 0 0
32.91553 199.62579 0 0 0
32.92433 195.31267 0 0 0
32.93313 192.07196 0 0 0
32.94193 191.47916 0 0 0
32.95074 193.84772 0 0 0
32.95954 184.8154 0 0 0
32.96834 174.36464 0 0 0
32.97714 179.32947 0 0 0
32.98594 197.14877 0 0 0
32.99475 214.68857 0 0 0
33.00355 220.99011 0 0 0
33.01235 208.88002 0 0 0
33.02115 192.68596 0 0 0
33.02996 187.99698 0 0 0
33.03876 181.76775 0 0 0
33.04756 186.8837 0 0 0
33.05636 195.7469 0 0 0
33.06516 195.17845 0 0 0
33.07397 191.18819 0 0 0
33.08277 189.94377 0 0 0
33.09157 194.41005 0 0 0
33.10037 187.35745 0 0 0
33.10917 179.8036 0 0 0
33.11798 178.10326 0 0 0
33.12678 171.39944 0 0 0
33.13558 172.16751 0 0 0
33.14438 183.98175 0 0 0
33.15318 194.19116 0 0 0
33.16199 199.73256 0 0 0
33.17079 201.60649 0 0 0
33.17959 204.86621 0 0 0
33.18839 200.64711 0 0 0
33.19720 196.82491 0 0 0
33.20600 195.20006 0 0 0
33.21480 190.6443 0 0 0
33.22360 178.72687 0 0 0
33.23240 180.80527 0 0 0
33.24121 194.40308 0 0 0
33.25001 197.53947 0 0 0
33.25881 199.52998 0 0 0
33.26761 198.42676 0 0 0
33.27641 200.59085 0 0 0
33.28522 204.75963 0 0 0
33.29402 210.03381 0 0 0
33.30282 207.36159 0 0 0
33.31162 210.42734 0 0 0
33.32042 205.25287 0 0 0
33.32923 192.39027 0 0 0
33.33803 187.07782 0 0 0
33.34683 193.52744 0 0 0
33.35563 207.73 0 0 0
33.36444 208.48535 0 0 0
33.37324 195.95641 0 0 0
33.38204 184.24934 0 0 0
33.39084 175.60474 0 0 0
33.39964 173.01398 0 0 0
33.40845 178.35712 0 0 0
33.41725 184.80864 0 0 0
33.42605 195.66508 0 0 0
33.43485 212.58121 0 0 0
33.44365 218.79607 0 0 0
33.45246 212.28232 0 0 0
33.46126 203.29669 0 0 0
33.47006 203.29332 0 0 0
33.47886 210.49266 0 0 0
33.48766 202.45477 0 0 0
33.49647 186.71381 0 0 0
33.50527 178.32112 0 0 0
33.51407 184.17073 0 0 0
33.52287 201.74924 0 0 0
33.53168 210.73389 0 0 0
33.54048 202.73914 0 0 0
33.54928 199.72655 0 0 0
33.55808 197.32649 0 0 0
33.56688 199.20953 0 0 0
33.57569 198.66399 0 0 0
33.58449 192.71138 0 0 0
33.59329 192.57005 0 0 0
33.60209 194.45985 0 0 0
33.61089 202.18161 0 0 0
33.61970 196.13684 0 0 0
33.62850 184.95895 0 0 0
33.63730 188.70924 0 0 0
33.64610 194.63086 0 0 0
33.65491 205.61023 0 0 0
33.66371 219.4902 0 0 0
33.67251 219.29875 0 0 0
33.68131 215.09088 0 0 0
33.69011 202.64629 0 0 0
33.69892 198.80011 0 0 0
33.70772 199.94994 0 0 0
33.71652 204.2688 0 0 0
33.72532 209.54926 0 0 0
33.73412 212.98988 0 0 0
33.74293 201.67059 0 0 0
33.75173 188.24707 0 0 0
33.76053 187.42799 0 0 0
33.76933 185.13245 0 0 0
33.77813 183.064 0 0 0
33.78694 192.72643 0 0 0
33.79574 202.57422 0 0 0
33.80454 210.3006 0 0 0
33.81334 203.87448 0 0 0
33.82215 193.73277 0 0 0
33.83095 191.15556 0 0 0
33.83975 200.34805 0 0 0
33.84855 201.70844 0 0 0
33.85735 201.23067 0 0 0
33.86616 192.20583 0 0 0
33.87496 178.9679 0 0 0
33.88376 186.51772 0 0 0
33.89256 200.48149 0 0 0
33.90136 206.54933 0 0 0
33.91017 210.65564 0 0 0
33.91897 213.24353 0 0 0
33.92777 212.79723 0 0 0
33.93657 206.81927 0 0 0
33.94537 197.69177 0 0 0
33.95418 186.25018 0 0 0
33.96298 179.18416 0 0 0
33.97178 184.91769 0 0 0
33.98058 193.95059 0 0 0
33.98939 200.86247 0 0 0
33.99819 206.51114 0 0 0
34.00699 203.60246 0 0 0
34.01579 191.18521 0 0 0
34.02459 196.11241 0 0 0
34.03340 216.5029 0 0 0
34.04220 214.96289 0 0 0
34.05100 205.99197 0 0 0
34.05980 202.24449 0 0 0
34.06860 207.89041 0 0 0
34.07741 215.00891 0 0 0
34.08621 212.05647 0 0 0
34.09501 197.009 0 0 0
34.10381 186.98134 0 0 0
34.11262 196.53259 0 0 0
34.12142 202.10849 0 0 0
34.13022 205.21478 0 0 0
34.13902 203.38237 0 0 0
34.14782 197.52061 0 0 0
34.15663 200.37349 0 0 0
34.16543 205.96698 0 0 0
34.17423 201.56166 0 0 0
34.18303 189.63196 0 0 0
34.19183 182.20271 0 0 0
34.20064 194.26202 0 0 0
34.20944 219.71942 0 0 0
34.21824 229.21248 0 0 0
34.22704 219.49467 0 0 0
34.23584 200.0668 0 0 0
34.24465 186.70961 0 0 0
34.25345 188.00352 0 0 0
34.26225 186.98534 0 0 0
34.27105 191.25627 0 0 0
34.27986 193.25305 0 0 0
34.28866 189.12988 0 0 0
34.29746 183.92105 0 0 0
34.30626 186.58513 0 0 0
34.31506 195.11462 0 0 0
34.32387 213.08089 0 0 0
34.33267 219.80933 0 0 0
34.34147 209.03679 0 0 0
34.35027 201.09438 0 0 0
34.35907 202.14273 0 0 0
34.36788 204.39095 0 0 0
34.37668 208.97859 0 0 0
34.38548 213.24666 0 0 0
34.39428 209.87697 0 0 0
34.40308 204.52831 0 0 0
34.41189 191.70209 0 0 0
34.42069 178.77864 0 0 0
34.42949 180.64867 0 0 0
34.43829 197.37129 0 0 0
34.44710 212.73865 0 0 0
34.45590 216.26706 0 0 0
34.46470 203.36208 0 0 0
34.47350 195.98018 0 0 0
34.48230 202.72148 0 0 0
34.49111 208.36693 0 0 0
34.49991 204.02396 0 0 0
34.50871 201.70261 0 0 0
34.51751 207.91193 0 0 0
34.52631 211.13838 0 0 0
34.53512 210.57303 0 0 0
34.54392 208.93739 0 0 0
34.55272 205.94133 0 0 0
34.56152 206.60594 0 0 0
34.57033 209.52846 0 0 0
34.57913 208.24286 0 0 0
34.58793 207.30617 0 0 0
34.59673 204.33409 0 0 0
34.60553 199.84813 0 0 0
34.61434 206.35913 0 0 0
34.62314 209.11392 0 0 0
34.63194 207.43782 0 0 0
34.64074 203.82703 0 0 0
34.64954 198.06145 0 0 0
34.65835 197.1053 0 0 0
34.66715 193.41434 0 0 0
34.67595 203.05623 0 0 0
34.68475 217.43776 0 0 0
34.69355 210.54994 0 0 0
34.70236 206.49081 0 0 0
34.71116 206.43549 0 0 0
34.71996 210.85928 0 0 0
34.72876 213.75742 0 0 0
34.73757 207.6185 0 0 0
34.74637 205.41072 0 0 0
34.75517 199.92313 0 0 0
34.76397 205.10861 0 0 0
34.77277 195.82188 0 0 0
34.78158 203.51421 0 0 0
34.79038 207.06143 0 0 0
34.79918 201.79988 0 0 0
34.80798 195.17346 0 0 0
34.81678 201.10162 0 0 0
34.82559 204.80595 0 0 0
34.83439 193.94351 0 0 0
34.84319 188.53078 0 0 0
34.85199 186.82532 0 0 0
34.86079 194.26003 0 0 0
34.86960 188.886 0 0 0
34.87840 185.80511 0 0 0
34.88720 207.73715 0 0 0
34.89600 221.69695 0 0 0
34.90481 216.66692 0 0 0
34.91361 210.96713 0 0 0
34.92241 219.47926 0 0 0
34.93121 199.51373 0 0 0
34.94001 187.81367 0 0 0
34.94882 191.62247 0 0 0
34.95762 200.61842 0 0 0
34.96642 208.76947 0 0 0
34.97522 209.96144 0 0 0
34.98402 213.00813 0 0 0
34.99283 218.27872 0 0 0
35.00163 220.07222 0 0 0
35.01043 216.67738 0 0 0
35.01923 212.11569 0 0 0
35.02804 213.55649 0 0 0
35.03684 211.6698 0 0 0
35.04564 215.81088 0 0 0
35.05444 208.87091 0 0 0
35.06324 204.11911 0 0 0
35.07205 202.4498 0 0 0
35.08085 214.22919 0 0 0
35.08965 224.95457 0 0 0
35.09845 232.02486 0 0 0
35.10725 225.09503 0 0 0
35.11606 216.08391 0 0 0
35.12486 215.63213 0 0 0
35.13366 215.97505 0 0 0
35.14246 219.82805 0 0 0
35.15126 216.02463 0 0 0
35.16007 200.72334 0 0 0
35.16887 200.30325 0 0 0
35.17767 208.58453 0 0 0
35.18647 218.66725 0 0 0
35.19528 215.16791 0 0 0
35.20408 210.51022 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_026rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031886'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T15:01|clau1_026rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T15:01
_pd_proc_info_datetime           2020-10-21T15:01
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     72
_refine_ls_goodness_of_fit_all   0.354
_refine_ls_shift/su_max          0.0041
_refine_ls_wR_factor_obs         0.01247
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   4.7416(4)
_cell_length_b                   11.8243(7)
_cell_length_c                   4.17264(27)
_cell_angle_alpha                90
_cell_angle_beta                 94.7608(29)
_cell_angle_gamma                90
_cell_volume                     233.138(16)
_exptl_crystal_density_diffrn    5.6365
_cell_measurement_temperature    293
_cell_measurement_pressure       1.56e7(5)
_diffrn_ambient_pressure         1.56e7(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2788(8) 0.0879(3) 0.0698(7) 1.000 Uiso 0.0186(17) 4
As2 As 0.3252(6) 0.3559(3) 0.0253(7) 1.000 Uiso 0.0186 4
O3 O 0.4587(20) 0.2185(4) 0.102(4) 1.000 Uiso 0.0186 4
O4 O 0.6630(19) 0.4109(14) 0.1550(13) 1.000 Uiso 0.0186 4
O5 O -0.0740(18) 0.1232(21) 0.1320(13) 1.000 Uiso 0.0186 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.764(3) 1_555 1_555 yes
As1 O4 1.772(3) 1_555 4_454 yes
As1 O5 1.764(3) 1_555 1_555 yes
As2 O3 1.764(3) 1_555 1_555 yes
As2 O4 1.771(3) 1_555 1_555 yes
As2 O5 1.765(3) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 100.2(8) 1_555 1_555 4_454 yes
O3 As1 O5 103.9(9) 1_555 1_555 1_555 yes
O4 As1 O5 85.4(3) 4_454 1_555 1_555 yes
O3 As2 O4 88.9(6) 1_555 1_555 1_555 yes
O3 As2 O5 100.2(13) 1_555 1_555 4_554 yes
O4 As2 O5 85.7(4) 1_555 1_555 4_554 yes
As1 O3 As2 128.9(5) 1_555 1_555 1_555 yes
As1 O4 As2 120.1(4) 4_555 1_555 1_555 yes
As1 O5 As2 120.2(4) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.004(24); 0:0:C(4,4) = 0.104(23); 
    0:0:C(6,-2) = -0.092(31); 0:0:C(2,-2) = 0.036(16); 0:0:C(4,-4) = -0.184(20); 
    0:0:C(2,2) = 0.491(17); 0:0:C(4,0) = -0.282(18); 0:0:C(6,-6) = -0.195(31); 
    0:0:C(6,4) = -0.154(28); 0:0:C(4,2) = -0.290(22); 0:0:C(6,2) = -0.206(30); 
    0:0:C(6,-4) = 0.221(22); 0:0:C(6,0) = 0.124(25); 0:0:C(2,0) = -0.554(15); 
    0:0:C(4,-2) = -0.082(21); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    6.8(4)e3, -1.03(7)e3, 43.7(30), 3.0(4), -16(10), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.03164
_refine_ls_R_Fsqd_factor         0.04872
_pd_proc_ls_prof_R_factor        0.00800
_pd_proc_ls_prof_wR_factor       0.01244
_gsas_proc_ls_prof_R_B_factor    0.01404
_gsas_proc_ls_prof_wR_B_factor   0.02344
_pd_proc_ls_prof_wR_expected     0.03585
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 30 terms:
    745.9(8), 557(3), -1068(8), -13103(20), 48765(20), 348470(28), 
    -1.010676(7)e6, -4.756807(19)e6, 1.2323925(14)e7, 3.6971648(12)e7, 
    -9.4418331(16)e7, -1.74953793(27)e8, 4.74190954(11)e8, 5.19097326(27)e8, 
    -1.618008836(7)e9, -9.38853749(14)e8, 3.843190559(10)e9, 
    8.36972643(9)e8, -6.425634724(16)e9, 3.02799796(23)e8, 7.538210314(18)e9, 
    -1.86195107(3)e9, -6.076327299(15)e9, 2.442511784(31)e9, 
    3.205986024(7)e9, -1.682993155(18)e9, -9.97196398(10)e8, 
    6.22795730(12)e8, 1.38646700(29)e8, -9.797599(5)e7, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             178
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              -3
_reflns_limit_l_max              3
_reflns_d_resolution_low         5.912
_reflns_d_resolution_high        1.111

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
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34.17621 183.78397 0 0 0
34.18502 182.53204 0 0 0
34.19382 183.56509 0 0 0
34.20263 198.63881 0 0 0
34.21144 213.0267 0 0 0
34.22024 219.12852 0 0 0
34.22905 222.88602 0 0 0
34.23786 211.48598 0 0 0
34.24667 203.02423 0 0 0
34.25547 197.6236 0 0 0
34.26428 201.18918 0 0 0
34.27309 198.50459 0 0 0
34.28189 195.28302 0 0 0
34.29070 200.87614 0 0 0
34.29951 197.14581 0 0 0
34.30832 192.97993 0 0 0
34.31712 190.89719 0 0 0
34.32593 188.33929 0 0 0
34.33474 191.12488 0 0 0
34.34355 198.94678 0 0 0
34.35235 214.59235 0 0 0
34.36116 218.51309 0 0 0
34.36997 211.36198 0 0 0
34.37878 205.91335 0 0 0
34.38758 209.33252 0 0 0
34.39639 210.18958 0 0 0
34.40520 204.61279 0 0 0
34.41401 202.40965 0 0 0
34.42281 206.67006 0 0 0
34.43162 211.16975 0 0 0
34.44043 206.83791 0 0 0
34.44923 207.18033 0 0 0
34.45804 206.44443 0 0 0
34.46685 201.48087 0 0 0
34.47566 204.69698 0 0 0
34.48446 206.94873 0 0 0
34.49327 206.85323 0 0 0
34.50207 204.81508 0 0 0
34.51088 201.07855 0 0 0
34.51969 197.30678 0 0 0
34.52850 200.30795 0 0 0
34.53730 213.06137 0 0 0
34.54611 213.93549 0 0 0
34.55492 205.82408 0 0 0
34.56372 203.34059 0 0 0
34.57253 205.13194 0 0 0
34.58134 208.84273 0 0 0
34.59015 204.72192 0 0 0
34.59895 206.91388 0 0 0
34.60776 208.79895 0 0 0
34.61657 206.77019 0 0 0
34.62538 213.87717 0 0 0
34.63418 217.28897 0 0 0
34.64299 215.94479 0 0 0
34.65180 215.28334 0 0 0
34.66060 213.18622 0 0 0
34.66941 210.65828 0 0 0
34.67822 207.93619 0 0 0
34.68703 209.64011 0 0 0
34.69583 213.31505 0 0 0
34.70464 204.8976 0 0 0
34.71345 198.23384 0 0 0
34.72226 209.39246 0 0 0
34.73106 208.84502 0 0 0
34.73987 210.79655 0 0 0
34.74868 211.51535 0 0 0
34.75748 216.38022 0 0 0
34.76629 227.23567 0 0 0
34.77510 223.66072 0 0 0
34.78390 220.56374 0 0 0
34.79271 210.80585 0 0 0
34.80152 200.35326 0 0 0
34.81033 200.07382 0 0 0
34.81913 210.537 0 0 0
34.82794 217.81613 0 0 0
34.83675 219.69493 0 0 0
34.84555 214.58632 0 0 0
34.85436 215.38084 0 0 0
34.86317 214.70941 0 0 0
34.87197 199.73119 0 0 0
34.88078 185.54193 0 0 0
34.88959 195.47533 0 0 0
34.89840 213.07597 0 0 0
34.90720 220.22884 0 0 0
34.91601 209.88756 0 0 0
34.92482 196.57582 0 0 0
34.93363 190.38052 0 0 0
34.94243 197.85274 0 0 0
34.95124 211.51944 0 0 0
34.96005 213.62444 0 0 0
34.96886 213.72162 0 0 0
34.97766 211.44624 0 0 0
34.98647 210.95575 0 0 0
34.99528 211.14386 0 0 0
35.00409 215.33609 0 0 0
35.01289 218.5157 0 0 0
35.02170 216.88794 0 0 0
35.03051 206.71576 0 0 0
35.03931 199.07945 0 0 0
35.04812 201.76796 0 0 0
35.05693 214.46809 0 0 0
35.06573 214.72937 0 0 0
35.07454 213.29359 0 0 0
35.08335 212.84624 0 0 0
35.09215 212.07071 0 0 0
35.10096 210.51247 0 0 0
35.10977 216.16483 0 0 0
35.11858 218.69463 0 0 0
35.12738 217.56082 0 0 0
35.13619 209.05896 0 0 0
35.14500 209.89915 0 0 0
35.15380 214.55293 0 0 0
35.16261 219.08704 0 0 0
35.17142 214.05917 0 0 0
35.18023 210.58887 0 0 0
35.18903 216.21625 0 0 0
35.19784 221.04924 0 0 0
35.20665 225.59706 0 0 0
35.21545 219.64777 0 0 0
35.22426 214.95766 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_022rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031882'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T14:10|clau1_022rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T14:10
_pd_proc_info_datetime           2020-10-21T14:10
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     78
_refine_ls_goodness_of_fit_all   0.310
_refine_ls_shift/su_max          0.0044
_refine_ls_wR_factor_obs         0.01074
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   4.5726(6)
_cell_length_b                   11.4835(9)
_cell_length_c                   4.0105(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.821(4)
_cell_angle_gamma                90
_cell_volume                     209.846(18)
_exptl_crystal_density_diffrn    6.2622
_cell_measurement_temperature    293
_cell_measurement_pressure       2.98e7(5)
_diffrn_ambient_pressure         2.98e7(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2883(9) 0.0844(3) 0.0877(9) 1.000 Uiso 0.0161(19) 4
As2 As 0.3142(7) 0.3576(4) 0.0405(8) 1.000 Uiso 0.0161 4
O3 O 0.4788(19) 0.2188(4) 0.098(5) 1.000 Uiso 0.0161 4
O4 O 0.6570(24) 0.4236(16) 0.1598(17) 1.000 Uiso 0.0161 4
O5 O -0.0870(16) 0.1147(24) 0.1294(15) 1.000 Uiso 0.0161 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.7711(30) 1_555 1_555 yes
As1 O4 1.7723(30) 1_555 4_454 yes
As1 O5 1.7727(30) 1_555 1_555 yes
As2 O3 1.7695(30) 1_555 1_555 yes
As2 O4 1.7707(31) 1_555 1_555 yes
As2 O5 1.7745(30) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 101.2(10) 1_555 1_555 4_454 yes
O3 As1 O5 107.7(10) 1_555 1_555 1_555 yes
O4 As1 O5 81.4(4) 4_454 1_555 1_555 yes
O3 As2 O4 89.6(6) 1_555 1_555 1_555 yes
O3 As2 O5 98.3(13) 1_555 1_555 4_554 yes
O4 As2 O5 83.4(4) 1_555 1_555 4_554 yes
As1 O3 As2 125.4(5) 1_555 1_555 1_555 yes
As1 O4 As2 117.4(4) 4_555 1_555 1_555 yes
As1 O5 As2 116.5(4) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = -0.116(29); 0:0:C(4,4) = 0.151(24); 
    0:0:C(6,-2) = -0.14(3); 0:0:C(2,-2) = -0.043(21); 0:0:C(4,-4) = -0.373(23); 
    0:0:C(2,2) = 0.396(16); 0:0:C(4,0) = -0.081(22); 0:0:C(6,-6) = -0.190(31); 
    0:0:C(6,4) = -0.135(31); 0:0:C(4,2) = -0.104(22); 0:0:C(6,2) = 0.094(30); 
    0:0:C(6,-4) = 0.051(23); 0:0:C(6,0) = -0.183(31); 0:0:C(2,0) = -0.454(15); 
    0:0:C(4,-2) = 0.159(26); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    4.9(6)e3, -4.9(9)e2, 21(4), 3.8(5), -17(14), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.02366
_refine_ls_R_Fsqd_factor         0.04561
_pd_proc_ls_prof_R_factor        0.00679
_pd_proc_ls_prof_wR_factor       0.01073
_gsas_proc_ls_prof_R_B_factor    0.01227
_gsas_proc_ls_prof_wR_B_factor   0.02328
_pd_proc_ls_prof_wR_expected     0.03533
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 36 terms:
    766.4(10), 446.5(28), 100(11), 4096(18), -1.78(4)e3, -610580(22), 
    250029(23), 1.9643935(17)e7, -7.85815(4)e6, -3.17743806(8)e8, 
    1.39145235(19)e8, 3.107503937(17)e9, -1.506039008(18)e9, 
    -2.0116752030(20)e10, 1.049747135(4)e10, 9.1079941967(16)e10, 
    -4.958747496(4)e10, -2.98733616615(10)e11, 1.64960067436(29)e11, 
    7.25532807575(8)e11, -3.96148973046(11)e11, -1.320387406690(13)e12, 
    6.95542054556(20)e11, 1.806430135782(18)e12, -8.9415651509(4)e11, 
    -1.847735508477(20)e12, 8.3271917038(5)e11, 1.390792040927(19)e12, 
    -5.4701088897(4)e11, -7.47049458161(14)e11, 2.40400371117(24)e11, 
    2.70715010363(6)e11, -6.3444311316(19)e10, -5.9241595750(14)e10, 
    7.60353201(8)e9, 5.90560337(3)e9, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             161
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              -3
_reflns_limit_l_max              3
_reflns_d_resolution_low         5.742
_reflns_d_resolution_high        1.113

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 123.55812 0 0 0
0.01320 120.93942 0 0 0
0.02201 122.92802 0 0 0
0.03081 117.33517 0 0 0
0.03961 109.45241 0 0 0
0.04841 106.89235 0 0 0
0.05721 108.24887 0 0 0
0.06602 108.98679 0 0 0
0.07482 108.46229 0 0 0
0.08362 108.07855 0 0 0
0.09242 107.1226 0 0 0
0.10122 108.49148 0 0 0
0.11003 108.09016 0 0 0
0.11883 106.49725 0 0 0
0.12763 106.80907 0 0 0
0.13643 107.56809 0 0 0
0.14523 106.87467 0 0 0
0.15404 105.88436 0 0 0
0.16284 105.38555 0 0 0
0.17164 106.17921 0 0 0
0.18044 106.37264 0 0 0
0.18925 105.92779 0 0 0
0.19805 105.23566 0 0 0
0.20685 105.26104 0 0 0
0.21565 106.18977 0 0 0
0.22445 106.53265 0 0 0
0.23326 106.14673 0 0 0
0.24206 104.53188 0 0 0
0.25086 104.96959 0 0 0
0.25966 105.98267 0 0 0
0.26846 107.43164 0 0 0
0.27727 108.67992 0 0 0
0.28607 109.68424 0 0 0
0.29487 108.63837 0 0 0
0.30367 108.79155 0 0 0
0.31248 107.57991 0 0 0
0.32128 107.75385 0 0 0
0.33008 108.41134 0 0 0
0.33888 109.61581 0 0 0
0.34768 109.10374 0 0 0
0.35649 108.48344 0 0 0
0.36529 108.80511 0 0 0
0.37409 108.65018 0 0 0
0.38289 109.06806 0 0 0
0.39169 109.27916 0 0 0
0.40050 109.05614 0 0 0
0.40930 109.25861 0 0 0
0.41810 110.09598 0 0 0
0.42690 110.70638 0 0 0
0.43570 110.94786 0 0 0
0.44451 111.45959 0 0 0
0.45331 111.21628 0 0 0
0.46211 110.81545 0 0 0
0.47091 109.91901 0 0 0
0.47972 109.47006 0 0 0
0.48852 108.20916 0 0 0
0.49732 107.56028 0 0 0
0.50612 107.6401 0 0 0
0.51492 108.40923 0 0 0
0.52373 109.2906 0 0 0
0.53253 110.18373 0 0 0
0.54133 109.61496 0 0 0
0.55013 109.16758 0 0 0
0.55893 110.12597 0 0 0
0.56774 110.17021 0 0 0
0.57654 109.19323 0 0 0
0.58534 110.03387 0 0 0
0.59414 111.18174 0 0 0
0.60295 111.35846 0 0 0
0.61175 110.74066 0 0 0
0.62055 109.77939 0 0 0
0.62935 108.35408 0 0 0
0.63815 106.99469 0 0 0
0.64696 107.49648 0 0 0
0.65576 109.23294 0 0 0
0.66456 110.30535 0 0 0
0.67336 109.5407 0 0 0
0.68216 109.95036 0 0 0
0.69097 110.70779 0 0 0
0.69977 111.29282 0 0 0
0.70857 110.06356 0 0 0
0.71737 109.56662 0 0 0
0.72617 109.37945 0 0 0
0.73498 109.13495 0 0 0
0.74378 109.75466 0 0 0
0.75258 110.4618 0 0 0
0.76138 110.97642 0 0 0
0.77019 111.03584 0 0 0
0.77899 110.9129 0 0 0
0.78779 109.57475 0 0 0
0.79659 109.20807 0 0 0
0.80539 110.55334 0 0 0
0.81420 111.65931 0 0 0
0.82300 113.20338 0 0 0
0.83180 112.75336 0 0 0
0.84060 113.32253 0 0 0
0.84940 113.57771 0 0 0
0.85821 115.075 0 0 0
0.86701 116.4992 0 0 0
0.87581 119.12157 0 0 0
0.88461 119.24162 0 0 0
0.89342 118.98831 0 0 0
0.90222 119.59948 0 0 0
0.91102 120.10953 0 0 0
0.91982 119.88456 0 0 0
0.92862 120.62733 0 0 0
0.93743 120.58004 0 0 0
0.94623 124.31991 0 0 0
0.95503 127.48731 0 0 0
0.96383 132.57372 0 0 0
0.97263 134.1682 0 0 0
0.98144 133.2993 0 0 0
0.99024 134.01561 0 0 0
0.99904 137.70692 0 0 0
1.00784 141.84351 0 0 0
1.01664 145.82269 0 0 0
1.02545 149.64551 0 0 0
1.03425 157.8775 0 0 0
1.04305 164.4088 0 0 0
1.05185 170.86931 0 0 0
1.06066 175.90364 0 0 0
1.06946 188.45908 0 0 0
1.07826 195.15785 0 0 0
1.08706 199.60533 0 0 0
1.09586 204.03349 0 0 0
1.10467 211.1107 0 0 0
1.11347 218.04807 0 0 0
1.12227 221.79057 0 0 0
1.13107 225.61436 0 0 0
1.13987 230.18839 0 0 0
1.14868 234.26454 0 0 0
1.15748 238.69354 0 0 0
1.16628 241.51338 0 0 0
1.17508 243.52486 0 0 0
1.18389 245.8232 0 0 0
1.19269 248.57402 0 0 0
1.20149 250.47205 0 0 0
1.21029 252.60234 0 0 0
1.21909 254.61615 0 0 0
1.22790 255.754 0 0 0
1.23670 257.60425 0 0 0
1.24550 259.04099 0 0 0
1.25430 261.98984 0 0 0
1.26310 263.74042 0 0 0
1.27191 264.98615 0 0 0
1.28071 266.26486 0 0 0
1.28951 267.73206 0 0 0
1.29831 270.47867 0 0 0
1.30711 272.48117 0 0 0
1.31592 274.24692 0 0 0
1.32472 276.08127 0 0 0
1.33352 276.73511 0 0 0
1.34232 277.302 0 0 0
1.35113 279.64859 0 0 0
1.35993 281.12366 0 0 0
1.36873 281.66254 0 0 0
1.37753 282.19986 0 0 0
1.38633 283.96628 0 0 0
1.39514 284.85068 0 0 0
1.40394 285.53485 0 0 0
1.41274 287.52371 0 0 0
1.42154 290.12344 0 0 0
1.43034 290.83765 0 0 0
1.43915 290.80414 0 0 0
1.44795 290.88559 0 0 0
1.45675 292.03528 0 0 0
1.46555 293.90738 0 0 0
1.47436 294.73639 0 0 0
1.48316 295.63336 0 0 0
1.49196 297.05801 0 0 0
1.50076 298.3826 0 0 0
1.50956 299.80777 0 0 0
1.51837 301.75262 0 0 0
1.52717 301.90265 0 0 0
1.53597 302.11469 0 0 0
1.54477 302.79987 0 0 0
1.55357 304.64236 0 0 0
1.56238 305.95898 0 0 0
1.57118 306.44211 0 0 0
1.57998 306.58862 0 0 0
1.58878 308.19049 0 0 0
1.59758 308.41946 0 0 0
1.60639 308.45874 0 0 0
1.61519 309.07712 0 0 0
1.62399 311.04617 0 0 0
1.63279 312.96381 0 0 0
1.64160 314.31299 0 0 0
1.65040 314.15552 0 0 0
1.65920 312.94443 0 0 0
1.66800 313.72992 0 0 0
1.67680 316.04889 0 0 0
1.68561 317.58777 0 0 0
1.69441 317.94403 0 0 0
1.70321 318.06723 0 0 0
1.71201 318.95465 0 0 0
1.72081 319.56927 0 0 0
1.72962 320.23141 0 0 0
1.73842 319.89532 0 0 0
1.74722 320.03851 0 0 0
1.75602 321.15887 0 0 0
1.76483 322.81677 0 0 0
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31.04948 893.1673 0 0 0
31.05828 892.1936 0 0 0
31.06708 893.31561 0 0 0
31.07588 896.54352 0 0 0
31.08469 893.58563 0 0 0
31.09349 891.79443 0 0 0
31.10229 892.21216 0 0 0
31.11109 890.33374 0 0 0
31.11989 886.57953 0 0 0
31.12870 887.96997 0 0 0
31.13750 891.25775 0 0 0
31.14630 890.56458 0 0 0
31.15510 888.11108 0 0 0
31.16391 884.58655 0 0 0
31.17271 883.92303 0 0 0
31.18151 883.00677 0 0 0
31.19031 884.92511 0 0 0
31.19911 886.0675 0 0 0
31.20792 882.67328 0 0 0
31.21672 880.0235 0 0 0
31.22552 879.15393 0 0 0
31.23432 878.52679 0 0 0
31.24312 878.67822 0 0 0
31.25193 878.18457 0 0 0
31.26073 880.09387 0 0 0
31.26953 881.28931 0 0 0
31.27833 879.10657 0 0 0
31.28714 878.81763 0 0 0
31.29594 878.57465 0 0 0
31.30474 877.03839 0 0 0
31.31354 877.04272 0 0 0
31.32234 877.21582 0 0 0
31.33115 880.07532 0 0 0
31.33995 880.65643 0 0 0
31.34875 879.94995 0 0 0
31.35755 879.07263 0 0 0
31.36635 878.547 0 0 0
31.37516 879.27631 0 0 0
31.38396 876.11993 0 0 0
31.39276 873.4223 0 0 0
31.40156 872.867 0 0 0
31.41036 874.12714 0 0 0
31.41917 873.22681 0 0 0
31.42797 875.8855 0 0 0
31.43677 875.27826 0 0 0
31.44557 870.61816 0 0 0
31.45438 870.58972 0 0 0
31.46318 873.66144 0 0 0
31.47198 875.85284 0 0 0
31.48078 874.10181 0 0 0
31.48958 871.17609 0 0 0
31.49839 871.49402 0 0 0
31.50719 871.67285 0 0 0
31.51599 873.56982 0 0 0
31.52479 871.59656 0 0 0
31.53359 869.47083 0 0 0
31.54240 870.69312 0 0 0
31.55120 874.78308 0 0 0
31.56000 875.50061 0 0 0
31.56880 872.57135 0 0 0
31.57760 869.62427 0 0 0
31.58641 871.7085 0 0 0
31.59521 873.48633 0 0 0
31.60401 870.79102 0 0 0
31.61281 872.17242 0 0 0
31.62162 876.43866 0 0 0
31.63042 876.7937 0 0 0
31.63922 874.86572 0 0 0
31.64802 873.53125 0 0 0
31.65682 873.16333 0 0 0
31.66563 871.41278 0 0 0
31.67443 868.78625 0 0 0
31.68323 869.55524 0 0 0
31.69203 872.25336 0 0 0
31.70083 869.94238 0 0 0
31.70964 867.28894 0 0 0
31.71844 867.79572 0 0 0
31.72724 869.80579 0 0 0
31.73604 870.505 0 0 0
31.74485 869.00372 0 0 0
31.75365 869.9718 0 0 0
31.76245 871.39435 0 0 0
31.77125 871.10602 0 0 0
31.78005 866.26788 0 0 0
31.78886 864.12988 0 0 0
31.79766 866.20544 0 0 0
31.80646 866.49365 0 0 0
31.81526 864.00714 0 0 0
31.82406 859.88647 0 0 0
31.83287 862.27899 0 0 0
31.84167 865.64783 0 0 0
31.85047 866.07446 0 0 0
31.85927 866.8457 0 0 0
31.86807 866.8844 0 0 0
31.87688 866.99579 0 0 0
31.88568 864.97314 0 0 0
31.89448 859.7865 0 0 0
31.90328 856.98657 0 0 0
31.91209 856.88397 0 0 0
31.92089 855.70917 0 0 0
31.92969 857.39783 0 0 0
31.93849 860.5213 0 0 0
31.94729 862.06799 0 0 0
31.95610 863.44318 0 0 0
31.96490 861.41119 0 0 0
31.97370 857.78851 0 0 0
31.98250 856.78174 0 0 0
31.99130 855.44073 0 0 0
32.00011 855.63519 0 0 0
32.00891 856.01257 0 0 0
32.01771 854.44641 0 0 0
32.02651 854.87738 0 0 0
32.03532 855.7345 0 0 0
32.04412 850.96161 0 0 0
32.05292 852.37463 0 0 0
32.06172 854.77368 0 0 0
32.07052 854.17108 0 0 0
32.07933 855.81293 0 0 0
32.08813 854.52887 0 0 0
32.09693 854.10736 0 0 0
32.10573 851.66412 0 0 0
32.11454 849.83997 0 0 0
32.12334 849.6778 0 0 0
32.13214 846.62616 0 0 0
32.14094 847.14679 0 0 0
32.14974 845.79987 0 0 0
32.15855 843.84973 0 0 0
32.16735 844.6861 0 0 0
32.17615 846.62421 0 0 0
32.18495 847.12292 0 0 0
32.19375 846.26294 0 0 0
32.20256 842.47955 0 0 0
32.21136 845.34729 0 0 0
32.22016 844.53381 0 0 0
32.22896 840.14197 0 0 0
32.23776 842.18927 0 0 0
32.24657 841.41351 0 0 0
32.25537 843.60699 0 0 0
32.26417 839.38611 0 0 0
32.27297 840.51135 0 0 0
32.28178 843.17798 0 0 0
32.29058 834.90887 0 0 0
32.29938 833.73175 0 0 0
32.30818 839.0343 0 0 0
32.31698 842.68829 0 0 0
32.32579 839.04797 0 0 0
32.33459 842.10931 0 0 0
32.34339 846.5509 0 0 0
32.35219 844.18182 0 0 0
32.36099 839.96997 0 0 0
32.36980 837.78571 0 0 0
32.37860 830.53571 0 0 0
32.38740 832.64276 0 0 0
32.39620 835.09772 0 0 0
32.40500 839.97583 0 0 0
32.41381 836.19507 0 0 0
32.42261 827.14459 0 0 0
32.43141 831.84961 0 0 0
32.44021 830.1908 0 0 0
32.44902 830.32861 0 0 0
32.45782 837.12958 0 0 0
32.46662 834.75342 0 0 0
32.47542 826.99915 0 0 0
32.48422 822.40332 0 0 0
32.49303 817.61389 0 0 0
32.50183 822.38782 0 0 0
32.51063 821.73907 0 0 0
32.51943 814.25775 0 0 0
32.52823 813.07379 0 0 0
32.53704 807.94702 0 0 0
32.54584 807.79816 0 0 0
32.55464 816.55804 0 0 0
32.56344 825.22754 0 0 0
32.57225 813.1474 0 0 0
32.58105 802.11908 0 0 0
32.58985 802.43713 0 0 0
32.59865 799.83698 0 0 0
32.60745 786.86212 0 0 0
32.61626 783.14685 0 0 0
32.62506 796.67059 0 0 0
32.63386 803.58197 0 0 0
32.64266 786.22003 0 0 0
32.65146 778.06427 0 0 0
32.66027 775.87317 0 0 0
32.66907 781.62982 0 0 0
32.67787 793.24976 0 0 0
32.68667 789.59192 0 0 0
32.69547 784.22394 0 0 0
32.70428 781.74097 0 0 0
32.71308 763.81317 0 0 0
32.72188 746.63391 0 0 0
32.73068 729.93402 0 0 0
32.73949 705.75708 0 0 0
32.74829 703.19208 0 0 0
32.75709 716.86224 0 0 0
32.76589 704.72662 0 0 0
32.77469 672.88794 0 0 0
32.78350 667.05914 0 0 0
32.79230 649.61194 0 0 0
32.80110 592.53387 0 0 0
32.80990 533.44647 0 0 0
32.81870 495.69043 0 0 0
32.82751 424.54324 0 0 0
32.83631 287.84567 0 0 0
32.84511 192.02145 0 0 0
32.85391 187.89738 0 0 0
32.86271 174.71114 0 0 0
32.87152 160.14714 0 0 0
32.88032 165.72795 0 0 0
32.88912 176.86388 0 0 0
32.89792 184.22174 0 0 0
32.90673 191.68091 0 0 0
32.91553 197.42834 0 0 0
32.92433 196.19728 0 0 0
32.93313 185.41983 0 0 0
32.94193 182.46687 0 0 0
32.95074 190.11732 0 0 0
32.95954 190.21173 0 0 0
32.96834 188.88538 0 0 0
32.97714 195.35071 0 0 0
32.98594 204.38927 0 0 0
32.99475 203.69223 0 0 0
33.00355 196.37949 0 0 0
33.01235 191.22102 0 0 0
33.02115 180.65567 0 0 0
33.02996 178.5248 0 0 0
33.03876 182.58385 0 0 0
33.04756 175.27896 0 0 0
33.05636 177.79887 0 0 0
33.06516 183.70099 0 0 0
33.07397 184.26163 0 0 0
33.08277 185.77031 0 0 0
33.09157 193.94662 0 0 0
33.10037 201.7243 0 0 0
33.10917 208.16156 0 0 0
33.11798 200.9342 0 0 0
33.12678 193.33994 0 0 0
33.13558 187.67487 0 0 0
33.14438 181.7832 0 0 0
33.15318 179.29944 0 0 0
33.16199 183.33647 0 0 0
33.17079 187.05573 0 0 0
33.17959 185.08376 0 0 0
33.18839 179.83574 0 0 0
33.19720 181.07742 0 0 0
33.20600 194.51715 0 0 0
33.21480 206.65941 0 0 0
33.22360 198.11278 0 0 0
33.23240 181.02 0 0 0
33.24121 174.51285 0 0 0
33.25001 183.89232 0 0 0
33.25881 191.51939 0 0 0
33.26761 183.73531 0 0 0
33.27641 175.95364 0 0 0
33.28522 179.6624 0 0 0
33.29402 197.07315 0 0 0
33.30282 204.76367 0 0 0
33.31162 201.59315 0 0 0
33.32042 205.87177 0 0 0
33.32923 214.22609 0 0 0
33.33803 211.86745 0 0 0
33.34683 197.97655 0 0 0
33.35563 183.32042 0 0 0
33.36444 179.83504 0 0 0
33.37324 186.2726 0 0 0
33.38204 195.37209 0 0 0
33.39084 196.0043 0 0 0
33.39964 199.18916 0 0 0
33.40845 198.3215 0 0 0
33.41725 185.23636 0 0 0
33.42605 181.76996 0 0 0
33.43485 191.22456 0 0 0
33.44365 185.89926 0 0 0
33.45246 171.5255 0 0 0
33.46126 160.64139 0 0 0
33.47006 167.95842 0 0 0
33.47886 180.19968 0 0 0
33.48766 187.10138 0 0 0
33.49647 187.43282 0 0 0
33.50527 184.24126 0 0 0
33.51407 185.37622 0 0 0
33.52287 186.16354 0 0 0
33.53168 186.00208 0 0 0
33.54048 186.64464 0 0 0
33.54928 188.89488 0 0 0
33.55808 186.26395 0 0 0
33.56688 177.22668 0 0 0
33.57569 182.95384 0 0 0
33.58449 196.24648 0 0 0
33.59329 193.64748 0 0 0
33.60209 189.6884 0 0 0
33.61089 187.73866 0 0 0
33.61970 177.16873 0 0 0
33.62850 168.44055 0 0 0
33.63730 163.88725 0 0 0
33.64610 165.37181 0 0 0
33.65491 177.93849 0 0 0
33.66371 179.92377 0 0 0
33.67251 175.33241 0 0 0
33.68131 180.95383 0 0 0
33.69011 185.92932 0 0 0
33.69892 190.84566 0 0 0
33.70772 194.81897 0 0 0
33.71652 194.05486 0 0 0
33.72532 189.02969 0 0 0
33.73412 185.702 0 0 0
33.74293 193.91872 0 0 0
33.75173 191.94138 0 0 0
33.76053 178.07219 0 0 0
33.76933 181.96872 0 0 0
33.77813 193.98869 0 0 0
33.78694 201.48077 0 0 0
33.79574 199.4884 0 0 0
33.80454 199.44727 0 0 0
33.81334 210.6153 0 0 0
33.82215 211.32301 0 0 0
33.83095 199.31686 0 0 0
33.83975 190.19453 0 0 0
33.84855 190.03281 0 0 0
33.85735 198.10745 0 0 0
33.86616 205.67024 0 0 0
33.87496 199.67442 0 0 0
33.88376 194.50572 0 0 0
33.89256 197.95235 0 0 0
33.90136 201.42827 0 0 0
33.91017 210.74052 0 0 0
33.91897 212.53635 0 0 0
33.92777 205.08881 0 0 0
33.93657 199.29034 0 0 0
33.94537 194.7141 0 0 0
33.95418 197.96483 0 0 0
33.96298 205.96031 0 0 0
33.97178 208.12361 0 0 0
33.98058 199.72112 0 0 0
33.98939 188.70551 0 0 0
33.99819 188.91261 0 0 0
34.00699 192.76952 0 0 0
34.01579 205.47101 0 0 0
34.02459 210.05339 0 0 0
34.03340 207.83752 0 0 0
34.04220 210.22133 0 0 0
34.05100 218.4933 0 0 0
34.05980 217.42068 0 0 0
34.06860 200.36125 0 0 0
34.07741 186.36131 0 0 0
34.08621 194.20198 0 0 0
34.09501 205.73236 0 0 0
34.10381 206.50764 0 0 0
34.11262 202.56306 0 0 0
34.12142 201.35083 0 0 0
34.13022 202.23743 0 0 0
34.13902 199.43396 0 0 0
34.14782 198.07733 0 0 0
34.15663 204.66006 0 0 0
34.16543 203.37086 0 0 0
34.17423 193.93835 0 0 0
34.18303 202.5097 0 0 0
34.19183 195.98442 0 0 0
34.20064 184.99341 0 0 0
34.20944 182.4883 0 0 0
34.21824 190.49829 0 0 0
34.22704 197.96194 0 0 0
34.23584 193.46637 0 0 0
34.24465 193.62195 0 0 0
34.25345 204.33409 0 0 0
34.26225 218.40736 0 0 0
34.27105 216.23021 0 0 0
34.27986 205.04471 0 0 0
34.28866 191.56108 0 0 0
34.29746 194.51872 0 0 0
34.30626 206.85841 0 0 0
34.31506 214.12872 0 0 0
34.32387 205.67137 0 0 0
34.33267 199.23056 0 0 0
34.34147 206.33702 0 0 0
34.35027 214.31729 0 0 0
34.35907 213.70985 0 0 0
34.36788 205.54147 0 0 0
34.37668 200.66214 0 0 0
34.38548 207.46632 0 0 0
34.39428 218.44516 0 0 0
34.40308 221.47342 0 0 0
34.41189 210.66537 0 0 0
34.42069 201.70155 0 0 0
34.42949 210.47765 0 0 0
34.43829 212.8826 0 0 0
34.44710 208.84048 0 0 0
34.45590 206.40793 0 0 0
34.46470 203.27576 0 0 0
34.47350 208.60735 0 0 0
34.48230 210.65521 0 0 0
34.49111 208.43631 0 0 0
34.49991 201.03456 0 0 0
34.50871 197.74908 0 0 0
34.51751 200.50211 0 0 0
34.52631 201.13213 0 0 0
34.53512 199.35341 0 0 0
34.54392 195.65782 0 0 0
34.55272 190.10387 0 0 0
34.56152 194.74112 0 0 0
34.57033 197.37115 0 0 0
34.57913 201.54312 0 0 0
34.58793 215.02277 0 0 0
34.59673 214.12973 0 0 0
34.60553 205.19069 0 0 0
34.61434 210.00069 0 0 0
34.62314 215.90138 0 0 0
34.63194 207.30507 0 0 0
34.64074 195.69063 0 0 0
34.64954 195.91153 0 0 0
34.65835 209.77116 0 0 0
34.66715 210.21878 0 0 0
34.67595 188.38269 0 0 0
34.68475 190.89735 0 0 0
34.69355 204.92308 0 0 0
34.70236 207.0542 0 0 0
34.71116 214.17574 0 0 0
34.71996 203.55858 0 0 0
34.72876 203.06569 0 0 0
34.73757 208.05182 0 0 0
34.74637 216.24327 0 0 0
34.75517 223.93819 0 0 0
34.76397 220.11116 0 0 0
34.77277 219.65604 0 0 0
34.78158 211.99571 0 0 0
34.79038 196.54306 0 0 0
34.79918 179.97951 0 0 0
34.80798 168.56584 0 0 0
34.81678 182.50827 0 0 0
34.82559 200.12892 0 0 0
34.83439 211.4817 0 0 0
34.84319 220.47322 0 0 0
34.85199 230.73355 0 0 0
34.86079 234.78317 0 0 0
34.86960 222.97697 0 0 0
34.87840 209.53673 0 0 0
34.88720 201.68233 0 0 0
34.89600 205.96439 0 0 0
34.90481 208.05948 0 0 0
34.91361 203.67928 0 0 0
34.92241 218.79433 0 0 0
34.93121 226.70595 0 0 0
34.94001 203.14096 0 0 0
34.94882 201.90343 0 0 0
34.95762 211.11951 0 0 0
34.96642 208.40532 0 0 0
34.97522 209.04749 0 0 0
34.98402 210.66565 0 0 0
34.99283 206.87105 0 0 0
35.00163 198.50122 0 0 0
35.01043 194.78697 0 0 0
35.01923 198.51407 0 0 0
35.02804 205.24524 0 0 0
35.03684 212.14853 0 0 0
35.04564 207.08427 0 0 0
35.05444 203.80879 0 0 0
35.06324 207.41878 0 0 0
35.07205 223.89673 0 0 0
35.08085 226.45137 0 0 0
35.08965 221.94684 0 0 0
35.09845 222.71918 0 0 0
35.10725 234.50301 0 0 0
35.11606 233.50781 0 0 0
35.12486 222.64684 0 0 0
35.13366 215.61691 0 0 0
35.14246 216.37581 0 0 0
35.15126 226.50261 0 0 0
35.16007 230.56009 0 0 0
35.16887 227.40791 0 0 0
35.17767 215.53613 0 0 0
35.18647 217.58089 0 0 0
35.19528 223.66962 0 0 0
35.20408 219.01569 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_014rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031875'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T11:54|clau1_014rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T11:54
_pd_proc_info_datetime           2020-10-21T11:54
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     57
_refine_ls_goodness_of_fit_all   0.812
_refine_ls_shift/su_max          0.0044
_refine_ls_wR_factor_obs         0.02802
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   4.8178(6)
_cell_length_b                   11.97404(28)
_cell_length_c                   4.2306(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.607(6)
_cell_angle_gamma                90
_cell_volume                     243.266(15)
_exptl_crystal_density_diffrn    5.4019
_cell_measurement_temperature    293
_cell_measurement_pressure       1.189e7(5)
_diffrn_ambient_pressure         1.189e7(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2798(7) 0.08807(24) 0.0634(9) 1.000 Uiso 0.0123(16) 4
As2 As 0.3303(7) 0.35646(28) 0.0264(9) 1.000 Uiso 0.0123 4
O3 O 0.4430(30) 0.2194(5) 0.127(5) 1.000 Uiso 0.0123 4
O4 O 0.6579(22) 0.4148(12) 0.1590(22) 1.000 Uiso 0.0123 4
O5 O -0.0550(26) 0.1355(18) 0.1410(25) 1.000 Uiso 0.0123 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.769(7) 1_555 1_555 yes
As1 O4 1.764(7) 1_555 4_454 yes
As1 O5 1.765(7) 1_555 1_555 yes
As2 O3 1.770(7) 1_555 1_555 yes
As2 O4 1.775(7) 1_555 1_555 yes
As2 O5 1.766(7) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 105.9(8) 1_555 1_555 4_454 yes
O3 As1 O5 95.0(10) 1_555 1_555 1_555 yes
O4 As1 O5 87.1(6) 4_454 1_555 1_555 yes
O3 As2 O4 92.4(6) 1_555 1_555 1_555 yes
O3 As2 O5 99.2(12) 1_555 1_555 4_554 yes
O4 As2 O5 86.2(6) 1_555 1_555 4_554 yes
As1 O3 As2 131.6(7) 1_555 1_555 1_555 yes
As1 O4 As2 121.1(7) 4_555 1_555 1_555 yes
As1 O5 As2 123.2(8) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = -0.044(23); 0:0:C(4,4) = 0.701(24); 
    0:0:C(6,-2) = 0.011(28); 0:0:C(2,-2) = 0.067(14); 0:0:C(4,-4) = 0.220(22); 
    0:0:C(2,2) = 0.464(17); 0:0:C(4,0) = 0.158(20); 0:0:C(6,-6) = -0.566(30); 
    0:0:C(6,4) = 0.128(26); 0:0:C(4,2) = -0.059(20); 0:0:C(6,2) = 0.205(26); 
    0:0:C(6,-4) = -0.015(22); 0:0:C(6,0) = -0.008(30); 0:0:C(2,0) = 0.648(16); 
    0:0:C(4,-2) = -0.435(22); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    1.45(19)e3, -184(29), 9.5(14), 2.57(27), 20(7), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.03853
_refine_ls_R_Fsqd_factor         0.06204
_pd_proc_ls_prof_R_factor        0.01717
_pd_proc_ls_prof_wR_factor       0.02801
_gsas_proc_ls_prof_R_B_factor    0.03094
_gsas_proc_ls_prof_wR_B_factor   0.05031
_pd_proc_ls_prof_wR_expected     0.03496
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 15 terms:
    721.3(18), 394(8), -7(3)e1, -8.3(6)e2, 4.09(16)e3, 6.84(11)e3, 
    -3.279(21)e4, -23018(26), 1.0125(10)e5, 3.540(10)e4, -1.5180(18)e5, 
    -2.558(8)e4, 1.1104(21)e5, 7.07(11)e3, -3.180(22)e4, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             187
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              -3
_reflns_limit_l_max              3
_reflns_d_resolution_low         5.987
_reflns_d_resolution_high        1.109

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 111.87098 0 0 0
0.01320 116.66986 0 0 0
0.02201 114.56439 0 0 0
0.03081 112.13896 0 0 0
0.03961 111.44142 0 0 0
0.04841 111.35483 0 0 0
0.05721 108.47466 0 0 0
0.06602 106.04519 0 0 0
0.07482 104.82948 0 0 0
0.08362 106.16733 0 0 0
0.09242 107.59122 0 0 0
0.10122 106.99286 0 0 0
0.11003 105.87341 0 0 0
0.11883 103.83606 0 0 0
0.12763 103.33967 0 0 0
0.13643 102.85935 0 0 0
0.14523 102.45564 0 0 0
0.15404 101.97506 0 0 0
0.16284 103.16091 0 0 0
0.17164 104.91061 0 0 0
0.18044 104.89017 0 0 0
0.18925 103.81295 0 0 0
0.19805 102.81161 0 0 0
0.20685 103.35072 0 0 0
0.21565 104.66132 0 0 0
0.22445 104.65447 0 0 0
0.23326 105.36191 0 0 0
0.24206 105.70939 0 0 0
0.25086 106.67249 0 0 0
0.25966 107.18578 0 0 0
0.26846 108.01212 0 0 0
0.27727 108.72563 0 0 0
0.28607 108.40271 0 0 0
0.29487 108.63259 0 0 0
0.30367 109.48369 0 0 0
0.31248 109.5028 0 0 0
0.32128 109.24786 0 0 0
0.33008 109.52557 0 0 0
0.33888 109.97566 0 0 0
0.34768 109.42908 0 0 0
0.35649 108.76833 0 0 0
0.36529 109.49303 0 0 0
0.37409 109.8292 0 0 0
0.38289 110.20181 0 0 0
0.39169 111.02167 0 0 0
0.40050 112.03673 0 0 0
0.40930 112.13624 0 0 0
0.41810 111.18603 0 0 0
0.42690 109.76706 0 0 0
0.43570 108.67653 0 0 0
0.44451 109.67363 0 0 0
0.45331 110.9325 0 0 0
0.46211 111.07751 0 0 0
0.47091 110.49733 0 0 0
0.47972 110.17077 0 0 0
0.48852 108.70759 0 0 0
0.49732 108.14973 0 0 0
0.50612 108.08011 0 0 0
0.51492 109.06481 0 0 0
0.52373 110.28184 0 0 0
0.53253 111.8593 0 0 0
0.54133 111.80779 0 0 0
0.55013 110.18079 0 0 0
0.55893 109.40421 0 0 0
0.56774 109.14165 0 0 0
0.57654 109.76501 0 0 0
0.58534 110.70769 0 0 0
0.59414 111.48348 0 0 0
0.60295 111.35191 0 0 0
0.61175 110.49459 0 0 0
0.62055 110.33662 0 0 0
0.62935 111.11268 0 0 0
0.63815 111.7558 0 0 0
0.64696 112.52962 0 0 0
0.65576 112.71288 0 0 0
0.66456 112.39536 0 0 0
0.67336 111.0897 0 0 0
0.68216 110.95892 0 0 0
0.69097 110.63573 0 0 0
0.69977 111.57742 0 0 0
0.70857 111.3097 0 0 0
0.71737 110.72488 0 0 0
0.72617 110.04904 0 0 0
0.73498 110.16362 0 0 0
0.74378 110.56274 0 0 0
0.75258 110.04193 0 0 0
0.76138 110.05976 0 0 0
0.77019 109.89749 0 0 0
0.77899 110.8939 0 0 0
0.78779 111.68108 0 0 0
0.79659 112.52087 0 0 0
0.80539 112.72587 0 0 0
0.81420 112.96619 0 0 0
0.82300 112.98714 0 0 0
0.83180 113.62091 0 0 0
0.84060 114.22439 0 0 0
0.84940 114.59743 0 0 0
0.85821 114.97523 0 0 0
0.86701 115.10072 0 0 0
0.87581 117.20192 0 0 0
0.88461 118.23132 0 0 0
0.89342 119.24085 0 0 0
0.90222 119.43372 0 0 0
0.91102 119.90825 0 0 0
0.91982 120.71088 0 0 0
0.92862 123.61411 0 0 0
0.93743 124.05938 0 0 0
0.94623 125.34869 0 0 0
0.95503 126.40012 0 0 0
0.96383 129.98935 0 0 0
0.97263 133.16748 0 0 0
0.98144 134.95276 0 0 0
0.99024 135.83333 0 0 0
0.99904 135.58958 0 0 0
1.00784 136.30058 0 0 0
1.01664 140.76622 0 0 0
1.02545 145.02017 0 0 0
1.03425 154.03752 0 0 0
1.04305 161.6214 0 0 0
1.05185 172.89902 0 0 0
1.06066 178.52528 0 0 0
1.06946 187.17651 0 0 0
1.07826 191.2518 0 0 0
1.08706 196.27051 0 0 0
1.09586 201.9653 0 0 0
1.10467 210.41475 0 0 0
1.11347 217.3535 0 0 0
1.12227 222.96523 0 0 0
1.13107 228.90994 0 0 0
1.13987 234.20018 0 0 0
1.14868 238.06728 0 0 0
1.15748 240.74597 0 0 0
1.16628 243.2211 0 0 0
1.17508 245.06425 0 0 0
1.18389 246.75674 0 0 0
1.19269 248.43835 0 0 0
1.20149 250.03358 0 0 0
1.21029 252.02373 0 0 0
1.21909 253.64247 0 0 0
1.22790 256.12698 0 0 0
1.23670 258.64197 0 0 0
1.24550 261.69443 0 0 0
1.25430 263.43671 0 0 0
1.26310 264.92966 0 0 0
1.27191 265.94266 0 0 0
1.28071 268.50052 0 0 0
1.28951 269.32974 0 0 0
1.29831 270.0383 0 0 0
1.30711 270.78693 0 0 0
1.31592 273.04947 0 0 0
1.32472 274.49341 0 0 0
1.33352 276.09567 0 0 0
1.34232 279.24316 0 0 0
1.35113 282.1752 0 0 0
1.35993 283.36447 0 0 0
1.36873 282.87686 0 0 0
1.37753 284.03644 0 0 0
1.38633 285.43033 0 0 0
1.39514 287.14926 0 0 0
1.40394 288.81778 0 0 0
1.41274 290.5676 0 0 0
1.42154 291.11029 0 0 0
1.43034 292.18164 0 0 0
1.43915 293.45013 0 0 0
1.44795 294.86292 0 0 0
1.45675 294.14059 0 0 0
1.46555 294.88855 0 0 0
1.47436 296.61603 0 0 0
1.48316 297.61371 0 0 0
1.49196 298.1553 0 0 0
1.50076 300.20547 0 0 0
1.50956 302.35593 0 0 0
1.51837 302.68652 0 0 0
1.52717 303.06781 0 0 0
1.53597 303.2608 0 0 0
1.54477 303.90591 0 0 0
1.55357 304.68936 0 0 0
1.56238 305.30618 0 0 0
1.57118 305.83505 0 0 0
1.57998 306.48526 0 0 0
1.58878 307.28342 0 0 0
1.59758 308.29889 0 0 0
1.60639 309.47632 0 0 0
1.61519 311.21124 0 0 0
1.62399 311.60596 0 0 0
1.63279 311.89249 0 0 0
1.64160 312.30731 0 0 0
1.65040 313.6767 0 0 0
1.65920 314.57718 0 0 0
1.66800 315.39755 0 0 0
1.67680 316.90814 0 0 0
1.68561 318.21152 0 0 0
1.69441 318.74686 0 0 0
1.70321 319.34534 0 0 0
1.71201 319.68845 0 0 0
1.72081 319.76663 0 0 0
1.72962 319.22635 0 0 0
1.73842 319.1384 0 0 0
1.74722 319.99808 0 0 0
1.75602 321.38217 0 0 0
1.76483 322.3508 0 0 0
1.77363 323.73459 0 0 0
1.78243 324.5231 0 0 0
1.79123 325.32965 0 0 0
1.80003 325.79791 0 0 0
1.80884 326.92215 0 0 0
1.81764 327.27719 0 0 0
1.82644 327.67429 0 0 0
1.83524 328.23596 0 0 0
1.84404 329.43118 0 0 0
1.85285 329.82626 0 0 0
1.86165 330.39627 0 0 0
1.87045 331.79376 0 0 0
1.87925 332.94745 0 0 0
1.88805 332.81415 0 0 0
1.89686 332.75299 0 0 0
1.90566 333.29727 0 0 0
1.91446 334.07315 0 0 0
1.92326 334.68927 0 0 0
1.93207 334.71649 0 0 0
1.94087 335.26465 0 0 0
1.94967 336.13568 0 0 0
1.95847 336.82809 0 0 0
1.96727 337.63922 0 0 0
1.97608 339.27582 0 0 0
1.98488 341.17676 0 0 0
1.99368 341.77997 0 0 0
2.00248 341.87152 0 0 0
2.01128 342.06339 0 0 0
2.02009 342.29282 0 0 0
2.02889 342.202 0 0 0
2.03769 343.13843 0 0 0
2.04649 343.37253 0 0 0
2.05530 343.83572 0 0 0
2.06410 344.90686 0 0 0
2.07290 345.73819 0 0 0
2.08170 346.2598 0 0 0
2.09050 346.76675 0 0 0
2.09931 347.50119 0 0 0
2.10811 348.15237 0 0 0
2.11691 348.87521 0 0 0
2.12571 349.12854 0 0 0
2.13451 348.19983 0 0 0
2.14332 347.97922 0 0 0
2.15212 348.33157 0 0 0
2.16092 349.80423 0 0 0
2.16972 350.66516 0 0 0
2.17852 351.25293 0 0 0
2.18733 352.46988 0 0 0
2.19613 353.33167 0 0 0
2.20493 353.29663 0 0 0
2.21373 353.33002 0 0 0
2.22254 355.13855 0 0 0
2.23134 356.47916 0 0 0
2.24014 356.60641 0 0 0
2.24894 355.69373 0 0 0
2.25774 355.61981 0 0 0
2.26655 355.96152 0 0 0
2.27535 356.84357 0 0 0
2.28415 357.9566 0 0 0
2.29295 358.67722 0 0 0
2.30175 358.87817 0 0 0
2.31056 358.70465 0 0 0
2.31936 359.08829 0 0 0
2.32816 359.80057 0 0 0
2.33696 360.53244 0 0 0
2.34576 361.19241 0 0 0
2.35457 361.56842 0 0 0
2.36337 362.53604 0 0 0
2.37217 362.83664 354.808962 354.766991 0.002756061
2.38097 363.7287 356.092094 356.047438 0.002749302
2.38978 363.00244 357.32336 357.27841 0.002754802
2.39858 363.05991 358.506766 358.46152 0.002754366
2.40738 363.68753 359.643931 359.598385 0.002749613
2.41618 364.68372 360.736398 360.690548 0.002742102
2.42498 364.82944 361.785779 361.739622 0.002741007
2.43379 365.2876 362.793538 362.747072 0.002737569
2.44259 365.88739 363.761129 363.714349 0.002733081
2.45139 366.2312 364.69 364.642902 0.002730516
2.46019 366.25235 365.5815 365.534083 0.002730358
2.46899 365.64642 366.437048 366.389306 0.002734883
2.47780 365.60028 367.257931 367.209861 0.002735228
2.48660 366.46313 368.045437 367.997036 0.002728787
2.49540 367.34766 368.800794 368.752057 0.002722217
2.50420 368.58368 369.525274 369.476198 0.002713088
2.51301 369.23184 370.220038 370.170619 0.002708325
2.52181 369.70474 370.886237 370.83647 0.002704861
2.53061 370.13736 371.524995 371.474877 0.0027017
2.53941 370.21631 372.137425 372.086951 0.002701124
2.54821 370.47864 372.724589 372.673755 0.002699211
2.55702 370.85892 373.287518 373.23632 0.002696443
2.56582 372.49353 373.827202 373.775636 0.00268461
2.57462 372.83813 374.344657 374.292718 0.002682129
2.58342 372.95511 374.840818 374.788501 0.002681288
2.59222 372.74783 375.316609 375.26391 0.002682779
2.60103 372.97357 375.772925 375.719839 0.002681155
2.60983 373.25491 376.21064 376.157163 0.002679134
2.61863 374.0148 376.630613 376.576739 0.002673691
2.62743 374.16663 377.033665 376.979389 0.002672606
2.63624 374.59424 377.420592 377.365909 0.002669555
2.64504 374.82126 377.792156 377.737061 0.002667938
2.65384 375.19812 378.149135 378.093623 0.002665259
2.66264 375.40701 378.492245 378.43631 0.002663776
2.67144 374.7662 378.822193 378.76583 0.00266833
2.68025 374.42517 379.139654 379.082857 0.002670761
2.68905 374.5636 379.445314 379.388078 0.002669774
2.69785 375.68665 379.739804 379.682122 0.002661793
2.70665 376.87173 380.023744 379.965611 0.002653423
2.71545 376.40054 380.297743 380.239152 0.002656744
2.72426 376.62964 380.562371 380.503317 0.002655128
2.73306 376.99652 380.818212 380.758688 0.002652544
2.74186 378.73776 381.0658 381.005799 0.002640349
2.75066 379.11908 381.305662 381.245179 0.002637694
2.75946 379.24112 381.538301 381.477327 0.002636845
2.76827 379.42017 381.764222 381.702751 0.002635601
2.77707 379.40839 381.983893 381.921918 0.002635682
2.78587 380.26248 382.197769 382.135283 0.002629762
2.79467 380.64774 382.40629 382.343286 0.002627101
2.80348 380.3208 382.609889 382.546358 0.002629359
2.81228 380.16882 382.808973 382.744908 0.00263041
2.82108 380.60492 383.003936 382.939329 0.002627396
2.82988 380.66879 383.195151 383.129994 0.002626956
2.83868 381.32959 383.382996 383.317281 0.002622403
2.84749 381.91537 383.567816 383.501534 0.002618381
2.85629 382.98303 383.749948 383.68309 0.002611082
2.86509 383.09695 383.929715 383.862272 0.002610305
2.87389 382.8912 384.107426 384.039389 0.002611708
2.88269 383.16693 384.283384 384.214744 0.002609829
2.89150 383.35464 384.462464 384.388622 0.002608551
2.90030 384.03928 384.635778 384.561293 0.0026039
2.90910 384.40076 384.808152 384.733013 0.002601452
2.91790 384.62054 384.979845 384.904043 0.002599965
2.92670 384.81345 385.151092 385.074616 0.002598662
2.93551 385.60965 385.32212 385.244958 0.002593296
2.94431 386.23962 385.49314 385.415281 0.002589066
2.95311 386.3898 385.664369 385.585801 0.00258806
2.96191 387.24966 385.835997 385.756708 0.002582313
2.97072 387.06717 386.008213 385.928191 0.002583531
2.97952 386.59198 386.181192 386.100425 0.002586707
2.98832 386.85123 386.355096 386.27357 0.002584973
2.99712 387.38626 386.530094 386.447797 0.002581403
3.00592 387.53033 386.706331 386.623248 0.002580443
3.01473 387.10165 386.883948 386.800064 0.002583301
3.02353 387.21799 387.063069 386.978371 0.002582525
3.03233 387.77158 387.243833 387.158305 0.002578838
3.04113 388.52103 387.42635 387.339976 0.002573863
3.04993 388.52228 387.610726 387.523491 0.002573855
3.05874 388.40567 387.797063 387.70895 0.002574628
3.06754 388.78226 387.985459 387.896451 0.002572134
3.07634 389.05457 388.176001 388.086081 0.002570334
3.08514 389.78012 388.368769 388.277918 0.002565549
3.09395 390.09729 388.563828 388.472028 0.002563463
3.10275 390.53601 388.761261 388.668492 0.002560583
3.11155 391.13824 388.961122 388.867364 0.002556641
3.12035 391.82013 389.163466 389.068699 0.002552191
3.12915 392.06396 389.368341 389.272544 0.002550604
3.13796 391.88104 389.575791 389.478941 0.002551795
3.14676 392.84753 389.78586 389.687933 0.002545517
3.15556 393.52838 389.99858 389.899554 0.002541113
3.16436 393.19135 390.215414 390.113828 0.002543291
3.17316 393.12668 390.433514 390.330771 0.002543709
3.18197 394.40283 390.654342 390.550416 0.002535479
3.19077 394.99554 390.877905 390.77277 0.002531674
3.19957 394.97849 391.104215 390.99784 0.002531783
3.20837 395.45129 391.333269 391.225625 0.002528756
3.21717 394.68112 391.565084 391.456141 0.002533691
3.22598 394.06104 391.799649 391.689373 0.002537678
3.23478 394.06476 392.036964 391.925322 0.002537654
3.24358 394.88062 392.277016 392.163973 0.002532411
3.25238 395.60071 392.519785 392.405305 0.002527801
3.26119 396.1788 392.765272 392.649317 0.002524113
3.26999 396.46341 393.01345 392.89598 0.002522301
3.27879 397.18817 393.264297 393.14527 0.002517698
3.28759 396.91144 393.51778 393.397153 0.002519454
3.29639 396.78204 393.773889 393.651617 0.002520275
3.30520 397.20761 394.032583 393.908617 0.002517575
3.31400 397.48904 394.293835 394.168126 0.002515793
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32.90673 197.62073 0 0 0
32.91553 207.90439 0 0 0
32.92433 209.66342 0 0 0
32.93313 193.1436 0 0 0
32.94193 175.72501 0 0 0
32.95074 171.92509 0 0 0
32.95954 170.21461 0 0 0
32.96834 165.98074 0 0 0
32.97714 165.57442 0 0 0
32.98594 175.5032 0 0 0
32.99475 188.4593 0 0 0
33.00355 193.37025 0 0 0
33.01235 192.30919 0 0 0
33.02115 191.01703 0 0 0
33.02996 190.4608 0 0 0
33.03876 187.37611 0 0 0
33.04756 185.52675 0 0 0
33.05636 178.60115 0 0 0
33.06516 184.70137 0 0 0
33.07397 190.64894 0 0 0
33.08277 196.78577 0 0 0
33.09157 189.57347 0 0 0
33.10037 180.06375 0 0 0
33.10917 183.46246 0 0 0
33.11798 185.06973 0 0 0
33.12678 179.40584 0 0 0
33.13558 178.75986 0 0 0
33.14438 191.6075 0 0 0
33.15318 196.21692 0 0 0
33.16199 184.72398 0 0 0
33.17079 176.05321 0 0 0
33.17959 181.12328 0 0 0
33.18839 190.63512 0 0 0
33.19720 197.57033 0 0 0
33.20600 190.68185 0 0 0
33.21480 185.55612 0 0 0
33.22360 191.64043 0 0 0
33.23240 198.90131 0 0 0
33.24121 190.72433 0 0 0
33.25001 180.99857 0 0 0
33.25881 177.36824 0 0 0
33.26761 174.27478 0 0 0
33.27641 181.63535 0 0 0
33.28522 184.46599 0 0 0
33.29402 177.76167 0 0 0
33.30282 169.50322 0 0 0
33.31162 175.95918 0 0 0
33.32042 187.84758 0 0 0
33.32923 183.12541 0 0 0
33.33803 172.82822 0 0 0
33.34683 170.94067 0 0 0
33.35563 170.97462 0 0 0
33.36444 168.47757 0 0 0
33.37324 170.69519 0 0 0
33.38204 173.65643 0 0 0
33.39084 179.8732 0 0 0
33.39964 183.37083 0 0 0
33.40845 185.70949 0 0 0
33.41725 193.9579 0 0 0
33.42605 200.70134 0 0 0
33.43485 195.20776 0 0 0
33.44365 189.50473 0 0 0
33.45246 190.41557 0 0 0
33.46126 193.93143 0 0 0
33.47006 199.05647 0 0 0
33.47886 197.2812 0 0 0
33.48766 192.0488 0 0 0
33.49647 190.10144 0 0 0
33.50527 183.67519 0 0 0
33.51407 181.41133 0 0 0
33.52287 182.15921 0 0 0
33.53168 190.55844 0 0 0
33.54048 206.2989 0 0 0
33.54928 210.87094 0 0 0
33.55808 201.505 0 0 0
33.56688 187.3259 0 0 0
33.57569 186.32919 0 0 0
33.58449 194.01845 0 0 0
33.59329 197.14505 0 0 0
33.60209 208.62047 0 0 0
33.61089 215.10661 0 0 0
33.61970 201.02766 0 0 0
33.62850 182.99004 0 0 0
33.63730 184.14293 0 0 0
33.64610 192.7352 0 0 0
33.65491 198.62917 0 0 0
33.66371 197.94778 0 0 0
33.67251 186.29863 0 0 0
33.68131 175.67502 0 0 0
33.69011 174.32684 0 0 0
33.69892 184.90279 0 0 0
33.70772 187.05186 0 0 0
33.71652 179.69032 0 0 0
33.72532 178.30785 0 0 0
33.73412 185.71495 0 0 0
33.74293 195.86116 0 0 0
33.75173 203.97705 0 0 0
33.76053 195.26573 0 0 0
33.76933 192.59555 0 0 0
33.77813 198.48738 0 0 0
33.78694 207.18753 0 0 0
33.79574 203.54205 0 0 0
33.80454 190.93903 0 0 0
33.81334 183.66946 0 0 0
33.82215 175.99696 0 0 0
33.83095 171.85623 0 0 0
33.83975 181.50012 0 0 0
33.84855 193.68008 0 0 0
33.85735 197.02554 0 0 0
33.86616 192.35858 0 0 0
33.87496 196.45294 0 0 0
33.88376 195.24899 0 0 0
33.89256 190.04921 0 0 0
33.90136 188.12509 0 0 0
33.91017 186.98357 0 0 0
33.91897 189.81149 0 0 0
33.92777 187.97623 0 0 0
33.93657 184.01508 0 0 0
33.94537 191.78914 0 0 0
33.95418 201.57433 0 0 0
33.96298 205.72458 0 0 0
33.97178 206.49825 0 0 0
33.98058 211.54759 0 0 0
33.98939 213.06415 0 0 0
33.99819 208.18114 0 0 0
34.00699 201.04181 0 0 0
34.01579 202.72902 0 0 0
34.02459 201.77145 0 0 0
34.03340 195.53371 0 0 0
34.04220 206.5099 0 0 0
34.05100 211.28557 0 0 0
34.05980 215.54768 0 0 0
34.06860 212.49036 0 0 0
34.07741 198.27574 0 0 0
34.08621 193.69469 0 0 0
34.09501 201.8791 0 0 0
34.10381 213.30797 0 0 0
34.11262 215.98759 0 0 0
34.12142 203.45253 0 0 0
34.13022 196.58803 0 0 0
34.13902 209.75473 0 0 0
34.14782 209.49225 0 0 0
34.15663 203.82352 0 0 0
34.16543 199.10907 0 0 0
34.17423 196.74547 0 0 0
34.18303 196.4063 0 0 0
34.19183 202.64314 0 0 0
34.20064 197.26797 0 0 0
34.20944 193.04381 0 0 0
34.21824 201.43539 0 0 0
34.22704 207.79861 0 0 0
34.23584 201.6059 0 0 0
34.24465 193.06345 0 0 0
34.25345 189.32172 0 0 0
34.26225 201.58414 0 0 0
34.27105 208.31808 0 0 0
34.27986 206.1701 0 0 0
34.28866 197.29944 0 0 0
34.29746 198.44447 0 0 0
34.30626 196.34952 0 0 0
34.31506 204.59158 0 0 0
34.32387 212.47292 0 0 0
34.33267 211.8239 0 0 0
34.34147 209.24538 0 0 0
34.35027 200.17848 0 0 0
34.35907 196.96585 0 0 0
34.36788 205.58127 0 0 0
34.37668 215.83636 0 0 0
34.38548 210.49596 0 0 0
34.39428 203.31781 0 0 0
34.40308 195.05205 0 0 0
34.41189 193.6781 0 0 0
34.42069 194.93715 0 0 0
34.42949 201.42264 0 0 0
34.43829 201.77943 0 0 0
34.44710 197.31137 0 0 0
34.45590 197.23734 0 0 0
34.46470 198.25288 0 0 0
34.47350 205.52522 0 0 0
34.48230 204.87984 0 0 0
34.49111 198.33247 0 0 0
34.49991 192.65665 0 0 0
34.50871 192.95699 0 0 0
34.51751 189.00203 0 0 0
34.52631 185.22813 0 0 0
34.53512 196.15671 0 0 0
34.54392 211.02417 0 0 0
34.55272 219.01633 0 0 0
34.56152 221.05661 0 0 0
34.57033 216.68471 0 0 0
34.57913 206.86118 0 0 0
34.58793 198.72162 0 0 0
34.59673 197.44421 0 0 0
34.60553 202.20905 0 0 0
34.61434 206.54663 0 0 0
34.62314 203.4561 0 0 0
34.63194 207.90439 0 0 0
34.64074 208.39856 0 0 0
34.64954 215.56844 0 0 0
34.65835 214.33316 0 0 0
34.66715 208.06947 0 0 0
34.67595 213.25626 0 0 0
34.68475 221.55865 0 0 0
34.69355 203.34705 0 0 0
34.70236 201.08205 0 0 0
34.71116 240.13716 0 0 0
34.71996 265.79089 0 0 0
34.72876 247.96597 0 0 0
34.73757 206.31096 0 0 0
34.74637 188.54831 0 0 0
34.75517 186.68265 0 0 0
34.76397 191.31535 0 0 0
34.77277 197.25154 0 0 0
34.78158 213.01167 0 0 0
34.79038 217.95419 0 0 0
34.79918 220.37578 0 0 0
34.80798 211.80872 0 0 0
34.81678 203.28757 0 0 0
34.82559 199.91808 0 0 0
34.83439 201.25748 0 0 0
34.84319 199.41107 0 0 0
34.85199 201.81699 0 0 0
34.86079 208.08536 0 0 0
34.86960 215.02585 0 0 0
34.87840 207.01266 0 0 0
34.88720 204.42834 0 0 0
34.89600 206.44704 0 0 0
34.90481 194.78485 0 0 0
34.91361 176.54922 0 0 0
34.92241 167.02582 0 0 0
34.93121 178.88805 0 0 0
34.94001 185.37756 0 0 0
34.94882 195.95886 0 0 0
34.95762 208.29417 0 0 0
34.96642 208.67332 0 0 0
34.97522 208.38579 0 0 0
34.98402 207.7141 0 0 0
34.99283 208.42418 0 0 0
35.00163 213.13284 0 0 0
35.01043 220.17468 0 0 0
35.01923 222.57817 0 0 0
35.02804 218.80154 0 0 0
35.03684 208.54326 0 0 0
35.04564 205.48523 0 0 0
35.05444 209.2747 0 0 0
35.06324 209.89842 0 0 0
35.07205 207.05733 0 0 0
35.08085 209.34377 0 0 0
35.08965 216.10895 0 0 0
35.09845 210.51408 0 0 0
35.10725 204.09679 0 0 0
35.11606 204.36232 0 0 0
35.12486 209.68532 0 0 0
35.13366 215.90865 0 0 0
35.14246 219.53937 0 0 0
35.15126 220.74225 0 0 0
35.16007 221.07834 0 0 0
35.16887 224.70413 0 0 0
35.17767 225.05157 0 0 0
35.18647 224.27203 0 0 0
35.19528 223.16963 0 0 0
35.20408 223.26843 0 0 0
_refine_special_details          'structure from powder'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_clau1_025rietveld
_database_code_depnum_ccdc_archive 'CCDC 2031885'
loop_
_audit_author_name
_audit_author_address
'Piotr Gunka'
;Faculty of Chemistry, Warsaw University of Technology
Poland
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_pd_block_id                     2020-10-21T14:57|clau1_025rietveld||id09a
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2020-10-21T14:57
_pd_proc_info_datetime           2020-10-21T14:57
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_computing_data_reduction        Fit2D
_chemical_name_systematic        
;
arsenic(III) oxide
;
_chemical_name_common            'claudetite I'
_chemical_formula_moiety         'As2 O3'
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_refine_ls_number_parameters     72
_refine_ls_goodness_of_fit_all   0.299
_refine_ls_shift/su_max          0.0011
_refine_ls_wR_factor_obs         0.01064
_refine_ls_matrix_type           full
_pd_phase_name                   claudetiteI
_cell_length_a                   4.6657(4)
_cell_length_b                   11.6700(6)
_cell_length_c                   4.10270(28)
_cell_angle_alpha                90
_cell_angle_beta                 94.7684(30)
_cell_angle_gamma                90
_cell_volume                     222.612(13)
_exptl_crystal_density_diffrn    5.9031
_cell_measurement_temperature    293
_cell_measurement_pressure       2.064e7(5)
_diffrn_ambient_pressure         2.064e7(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_radiation_monochromator  Si
_exptl_crystal_description       'white powder'
_exptl_crystal_colour            colourless
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2859(7) 0.08729(27) 0.0741(6) 1.000 Uiso 0.0186(15) 4
As2 As 0.3214(6) 0.35890(32) 0.0313(6) 1.000 Uiso 0.0186 4
O3 O 0.4676(17) 0.2204(3) 0.103(4) 1.000 Uiso 0.0186 4
O4 O 0.6598(18) 0.4206(12) 0.1548(13) 1.000 Uiso 0.0186 4
O5 O -0.0734(17) 0.1260(19) 0.1284(11) 1.000 Uiso 0.0186 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O3 1.7684(29) 1_555 1_555 yes
As1 O4 1.7736(29) 1_555 4_454 yes
As1 O5 1.7681(29) 1_555 1_555 yes
As2 O3 1.7697(29) 1_555 1_555 yes
As2 O4 1.7704(29) 1_555 1_555 yes
As2 O5 1.7719(29) 1_555 4_554 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 As1 O4 103.2(7) 1_555 1_555 4_454 yes
O3 As1 O5 102.8(9) 1_555 1_555 1_555 yes
O4 As1 O5 83.90(31) 4_454 1_555 1_555 yes
O3 As2 O4 90.1(5) 1_555 1_555 1_555 yes
O3 As2 O5 96.5(10) 1_555 1_555 4_554 yes
O4 As2 O5 85.23(31) 1_555 1_555 4_554 yes
As1 O3 As2 128.0(5) 1_555 1_555 1_555 yes
As1 O4 As2 118.2(3) 4_555 1_555 1_555 yes
As1 O5 As2 118.8(4) 1_555 1_555 4_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.013(21); 0:0:C(4,4) = 0.173(20); 
    0:0:C(6,-2) = 0.010(25); 0:0:C(2,-2) = 0.132(14); 0:0:C(4,-4) = -0.132(18); 
    0:0:C(2,2) = 0.404(14); 0:0:C(4,0) = -0.106(16); 0:0:C(6,-6) = -0.137(26); 
    0:0:C(6,4) = -0.222(24); 0:0:C(4,2) = 0.022(18); 0:0:C(6,2) = 0.071(24); 
    0:0:C(6,-4) = 0.092(19); 0:0:C(6,0) = -0.162(23); 0:0:C(2,0) = -0.325(13); 
    0:0:C(4,-2) = 0.050(18); 
;
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    3.4(3)e3, -4.2(6)e2, 18.0(27), 3.8(3), -14(9), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_refine_ls_R_F_factor            0.02351
_refine_ls_R_Fsqd_factor         0.03770
_pd_proc_ls_prof_R_factor        0.00702
_pd_proc_ls_prof_wR_factor       0.01064
_gsas_proc_ls_prof_R_B_factor    0.01247
_gsas_proc_ls_prof_wR_B_factor   0.02157
_pd_proc_ls_prof_wR_expected     0.03615
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev" function with 30 terms:
    723.2(7), 475.7(27), 1661(7), -5088(17), -92410(16), 140895(24), 
    2.321328(5)e6, -2.679400(15)e6, -2.9821572(12)e7, 3.0628777(10)e7, 
    2.24693570(13)e8, -2.14122594(22)e8, -1.087205839(9)e9, 9.72083466(22)e8, 
    3.566032314(5)e9, -3.003356319(12)e9, -8.170649781(9)e9, 
    6.496592495(8)e9, 1.3241346002(13)e10, -9.958257970(19)e9, 
    -1.5128080987(15)e10, 1.0780241087(26)e10, 1.1925846770(12)e10, 
    -8.066150999(25)e9, -6.176410630(6)e9, 3.971416256(14)e9, 
    1.891719641(8)e9, -1.158120704(10)e9, -2.59700153(24)e8, 
    1.5158993(4)e8, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             171
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              -3
_reflns_limit_l_max              3
_reflns_d_resolution_low         5.835
_reflns_d_resolution_high        1.111

# POWDER DATA TABLE
_pd_meas_number_of_points        4000

loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 123.06828 0 0 0
0.01321 115.82195 0 0 0
0.02202 112.43443 0 0 0
0.03083 107.48361 0 0 0
0.03963 104.55753 0 0 0
0.04844 104.61485 0 0 0
0.05725 105.0751 0 0 0
0.06605 105.06104 0 0 0
0.07486 103.69389 0 0 0
0.08367 102.17377 0 0 0
0.09248 103.27356 0 0 0
0.10128 104.67896 0 0 0
0.11009 106.52628 0 0 0
0.11890 109.24891 0 0 0
0.12770 108.70357 0 0 0
0.13651 108.45874 0 0 0
0.14532 108.85057 0 0 0
0.15413 111.32442 0 0 0
0.16293 110.73145 0 0 0
0.17174 108.90695 0 0 0
0.18055 108.39747 0 0 0
0.18935 107.86208 0 0 0
0.19816 108.68879 0 0 0
0.20697 107.66699 0 0 0
0.21578 107.47379 0 0 0
0.22458 107.01423 0 0 0
0.23339 107.50678 0 0 0
0.24220 107.35281 0 0 0
0.25100 107.17912 0 0 0
0.25981 106.12163 0 0 0
0.26862 108.13924 0 0 0
0.27743 108.98808 0 0 0
0.28623 108.78832 0 0 0
0.29504 109.22881 0 0 0
0.30385 109.91425 0 0 0
0.31265 110.84901 0 0 0
0.32146 112.03144 0 0 0
0.33027 111.14752 0 0 0
0.33908 110.91816 0 0 0
0.34788 110.97868 0 0 0
0.35669 111.50385 0 0 0
0.36550 111.29334 0 0 0
0.37430 112.01748 0 0 0
0.38311 111.93255 0 0 0
0.39192 110.80527 0 0 0
0.40073 110.72588 0 0 0
0.40953 110.99831 0 0 0
0.41834 111.36917 0 0 0
0.42715 110.85341 0 0 0
0.43595 110.11614 0 0 0
0.44476 109.56349 0 0 0
0.45357 110.29103 0 0 0
0.46238 110.25166 0 0 0
0.47118 109.13911 0 0 0
0.47999 108.57996 0 0 0
0.48880 108.86388 0 0 0
0.49760 109.38983 0 0 0
0.50641 108.83041 0 0 0
0.51522 107.93418 0 0 0
0.52403 107.68681 0 0 0
0.53283 109.04915 0 0 0
0.54164 110.11501 0 0 0
0.55045 111.02312 0 0 0
0.55926 110.51357 0 0 0
0.56806 109.90195 0 0 0
0.57687 109.89348 0 0 0
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34.41401 203.06317 0 0 0
34.42281 192.8764 0 0 0
34.43162 184.72177 0 0 0
34.44043 190.07367 0 0 0
34.44923 192.39491 0 0 0
34.45804 190.70001 0 0 0
34.46685 197.20465 0 0 0
34.47566 203.29916 0 0 0
34.48446 206.70108 0 0 0
34.49327 207.92528 0 0 0
34.50207 202.81146 0 0 0
34.51088 198.58875 0 0 0
34.51969 202.75453 0 0 0
34.52850 217.34941 0 0 0
34.53730 219.34007 0 0 0
34.54611 222.5134 0 0 0
34.55492 218.2043 0 0 0
34.56372 204.3831 0 0 0
34.57253 194.87132 0 0 0
34.58134 192.57144 0 0 0
34.59015 194.24098 0 0 0
34.59895 196.79636 0 0 0
34.60776 199.59076 0 0 0
34.61657 202.15712 0 0 0
34.62538 201.49078 0 0 0
34.63418 188.90579 0 0 0
34.64299 180.55905 0 0 0
34.65180 176.06732 0 0 0
34.66060 182.09691 0 0 0
34.66941 206.33899 0 0 0
34.67822 218.92638 0 0 0
34.68703 214.25739 0 0 0
34.69583 199.11739 0 0 0
34.70464 185.73077 0 0 0
34.71345 190.9343 0 0 0
34.72226 191.26944 0 0 0
34.73106 208.88702 0 0 0
34.73987 213.31224 0 0 0
34.74868 220.28145 0 0 0
34.75748 219.35129 0 0 0
34.76629 211.56528 0 0 0
34.77510 211.507 0 0 0
34.78390 216.86267 0 0 0
34.79271 224.556 0 0 0
34.80152 246.32486 0 0 0
34.81033 244.28421 0 0 0
34.81913 236.34851 0 0 0
34.82794 225.68503 0 0 0
34.83675 217.06265 0 0 0
34.84555 221.88159 0 0 0
34.85436 221.62502 0 0 0
34.86317 222.53003 0 0 0
34.87197 230.42334 0 0 0
34.88078 232.00703 0 0 0
34.88959 224.49524 0 0 0
34.89840 213.41382 0 0 0
34.90720 210.14433 0 0 0
34.91601 221.95177 0 0 0
34.92482 215.02831 0 0 0
34.93363 205.84195 0 0 0
34.94243 208.12663 0 0 0
34.95124 212.82121 0 0 0
34.96005 218.77191 0 0 0
34.96886 214.39009 0 0 0
34.97766 210.57536 0 0 0
34.98647 210.95575 0 0 0
34.99528 210.68585 0 0 0
35.00409 209.84926 0 0 0
35.01289 208.74094 0 0 0
35.02170 209.21275 0 0 0
35.03051 214.68341 0 0 0
35.03931 215.58426 0 0 0
35.04812 215.83601 0 0 0
35.05693 208.71063 0 0 0
35.06573 210.61334 0 0 0
35.07454 220.65665 0 0 0
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35.09215 219.26294 0 0 0
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35.14500 219.50339 0 0 0
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35.16261 220.60994 0 0 0
35.17142 212.99609 0 0 0
35.18023 204.08417 0 0 0
35.18903 199.89888 0 0 0
35.19784 208.34351 0 0 0
35.20665 212.85912 0 0 0
35.21545 210.47696 0 0 0
35.22426 221.34254 0 0 0
_refine_special_details          'structure from powder'
