# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_CW_130_publ
_database_code_depnum_ccdc_archive 'CCDC 1032997'
_audit_update_record             
;
2014-12-23 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

_pd_block_id                     2014-08-13T15:00|CW_130|Icamira|Rigaku

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2014-08-13T15:00

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details          
; ?
;
_pd_proc_ls_special_details      
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_constraints    ?

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate               1
_pd_prep_pressure                100
_pd_prep_temperature             298
_pd_char_colour                  white
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.02
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     19
_refine_ls_goodness_of_fit_all   1.95
_refine_ls_number_restraints     0
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     irregular
_chemical_name_systematic        xx
_chemical_name_common            'Calcium tungstate'
_chemical_formula_moiety         'Ca O4 W'
_chemical_formula_structural     'Ca O4 W'
_chemical_formula_analytical     'Ca O4 W'
_chemical_melting_point          1893
_chemical_compound_source        Scheelite
_symmetry_space_group_name_Hall  -I4ad
_exptl_crystal_F_000             276
_exptl_crystal_density_diffrn    6.12
_exptl_crystal_density_meas      6.12
_exptl_crystal_density_method    'not measured'
_cell_measurement_temperature    298
_cell_special_details            xx
_geom_special_details            xx

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    xx

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   
'from C:/Ref_CaWO4/CW_130minn/EntryWithCollCode18135.cif'
_cell_length_a                   5.244797(30)
_cell_length_b                   5.244797
_cell_length_c                   11.38130(13)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     313.076(5)
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y+3/4,+x+1/4,+z+1/4
3 -x+1/2,-y,+z+1/2
4 +y+3/4,-x+3/4,+z+3/4
-1 -x,-y,-z
-2 +y+1/4,-x+3/4,-z+3/4
-3 +x+1/2,+y,-z+1/2
-4 -y+1/4,+x+1/4,-z+1/4
101 +x+1/2,+y+1/2,+z+1/2
102 -y+1/4,+x+3/4,+z+3/4
103 -x,-y+1/2,+z
104 +y+1/4,-x+1/4,+z+1/4
-101 -x+1/2,-y+1/2,-z+1/2
-102 +y+3/4,-x+1/4,-z+1/4
-103 +x,+y+1/2,-z
-104 -y+3/4,+x+3/4,-z+3/4

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ca Ca1 0.0 0.25 0.625 1.0 Uiso 0.01225 4
W W1 0.0 0.25 0.125 1.0 Uiso 0.01098 4
O O1 0.15202 0.01135 0.20864 1.0 Uiso 0.02571 16

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'Ca O4 W'
_chemical_formula_weight         287.93
_cell_formula_units_Z            4

# 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
Ca1 Ca1 3.869480(30) . 2_455 N
Ca1 Ca1 3.869480(30) . 2_555 N
Ca1 Ca1 3.869480(30) . 4_444 N
Ca1 Ca1 3.869480(30) . 4_454 N
Ca1 W1 3.708630(20) . 3_455 N
Ca1 W1 3.708630(20) . 3_465 N
Ca1 W1 3.708630(20) . 3_555 N
Ca1 W1 3.708630(20) . 3_565 N
Ca1 O1 2.469750(20) . 2_455 N
Ca1 O1 2.469750(20) . -1_556 N
Ca1 O1 2.473060(10) . 101_455 N
Ca1 O1 2.469750(20) . 104_555 N
W1 Ca1 3.708630(20) . 3_454 N
W1 Ca1 3.708630(20) . 3_464 N
W1 Ca1 3.708630(20) . 3_554 N
W1 Ca1 3.708630(20) . 3_564 N
W1 O1 1.763090(10) . 1_555 N
W1 O1 1.763090(10) . -4_555 N
W1 O1 1.763090(10) . 103_555 N
O1 Ca1 2.473060(10) . 3_554 N
O1 Ca1 2.469750(20) . 4_444 N
O1 W1 1.763090(10) . 1_555 N

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
Ca1 Ca1 Ca1 85.3305(7) 2_455 . 2_555 N
Ca1 Ca1 Ca1 122.7315(4) 2_455 . 4_444 N
Ca1 Ca1 Ca1 122.7315(4) 2_455 . 4_454 N
Ca1 Ca1 O1 100.8119(7) 2_455 . 2_455 N
Ca1 Ca1 O1 102.5389(5) 2_455 . 3_555 N
Ca1 Ca1 O1 38.50820(30) 2_455 . -1_556 N
Ca1 Ca1 O1 131.19920(10) 2_455 . -2_555 N
Ca1 Ca1 O1 38.4473 2_455 . 101_455 N
Ca1 Ca1 O1 84.6867(5) 2_455 . -104_445 N
Ca1 Ca1 Ca1 122.7315(4) 2_555 . 4_444 N
Ca1 Ca1 Ca1 122.7315(4) 2_555 . 4_454 N
Ca1 Ca1 O1 160.02991(10) 2_555 . 2_455 N
Ca1 Ca1 O1 38.4473 2_555 . 3_555 N
Ca1 Ca1 O1 69.8220(6) 2_555 . -1_556 N
Ca1 Ca1 O1 84.6867(5) 2_555 . -2_555 N
Ca1 Ca1 O1 102.5389(5) 2_555 . 101_455 N
Ca1 Ca1 O1 131.19920(10) 2_555 . -104_445 N
Ca1 Ca1 Ca1 85.3305(7) 4_444 . 4_454 N
Ca1 Ca1 O1 69.8220(6) 4_444 . 2_455 N
Ca1 Ca1 O1 84.6867(5) 4_444 . 3_555 N
Ca1 Ca1 O1 100.8119(7) 4_444 . -1_556 N
Ca1 Ca1 O1 102.5389(5) 4_444 . -2_555 N
Ca1 Ca1 O1 131.19920(10) 4_444 . 101_455 N
Ca1 Ca1 O1 38.4473 4_444 . -104_445 N
Ca1 Ca1 O1 38.50820(30) 4_454 . 2_455 N
Ca1 Ca1 O1 131.19920(10) 4_454 . 3_555 N
Ca1 Ca1 O1 160.02991(10) 4_454 . -1_556 N
Ca1 Ca1 O1 38.4473 4_454 . -2_555 N
Ca1 Ca1 O1 84.6867(5) 4_454 . 101_455 N
Ca1 Ca1 O1 69.8220(6) 4_454 . 104_333 N
Ca1 Ca1 O1 102.5389(5) 4_454 . -104_445 N
O1 Ca1 O1 76.95560(30) 2_455 . -2_555 N
O1 Ca1 O1 72.9359(6) 2_455 . 101_455 N
O1 Ca1 O1 68.62470(30) 2_455 . -104_445 N
O1 Ca1 O1 68.62470(30) 3_555 . -1_556 N
O1 Ca1 O1 98.52040(20) 3_555 . -2_555 N
O1 Ca1 O1 134.7229(5) 3_555 . 101_455 N
O1 Ca1 O1 98.52030(20) 3_555 . -104_445 N
O1 Ca1 O1 152.08270(10) -1_556 . -2_555 N
O1 Ca1 O1 76.95560(30) -1_556 . 101_455 N
O1 Ca1 O1 72.9359(6) -1_556 . -104_445 N
O1 Ca1 O1 98.52040(20) -2_555 . 101_455 N
O1 Ca1 O1 134.7229(5) -2_555 . -104_445 N
O1 Ca1 O1 98.52030(20) 101_455 . -104_445 N
O1 W1 O1 106.94830(30) 1_555 . -4_555 N
Ca1 O1 Ca1 103.04440(30) 3_554 . 4_444 N
Ca1 O1 W1 121.2923(6) 3_554 . 1_555 N
Ca1 O1 W1 131.44780(20) 4_444 . 1_555 N

# Powder diffraction data for histogram  1
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   Cu
_diffrn_source_target            Cu
_diffrn_source_type              Copper
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_detector                 scintillation
_diffrn_detector_type            scintillation
_pd_meas_scan_method             disp
_pd_meas_special_details         
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       Jade
_computing_data_reduction        Jade

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     Jade

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator  xx

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 10. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; ?
;

_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'

_pd_spec_shape                   ? # options are 'cylinder'
# 'flat_sheet' or 'irregular'


loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_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_source
Ca 4.0 0.000 0.000 15.6348 -0.0074 7.95180 0.60890 8.43720 10.3116 0.85370
25.9905 -14.875 International_Tables_Vol_C
W 4.0 0.000 0.000 29.4936 1.42755 19.3763 0.10462 13.0544 5.93667 5.06412
11.1972 1.01074 International_Tables_Vol_C
O 16.0 0.000 0.000 3.76936 15.0797 2.53342 6.30430 1.91579 40.3445 1.55094
0.31291 0.22789 International_Tables_Vol_C
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5

loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540500 1.000 CuK\a 1
1.544300 0.500 CuK\a 2
_refine_ls_R_factor_all          0.0500
_refine_ls_wR_factor_gt          0.0666
_refine_ls_R_factor_gt           0.0342
_refine_ls_R_Fsqd_factor         0.02583
_refine_ls_goodness_of_fit_ref   1.95

_pd_proc_ls_background_function  
;   GSAS Background function number 1 with 10 terms.
 Shifted Chebyshev function of 1st kind
      1:    247.831     2:   -123.827     3:    66.6697     4:   -3.80814    
      5:   -3.97580     6:    19.1322     7:    10.8374     8:   -26.3550    
      9:    30.7727    10:   -20.1864    
;

_exptl_absorpt_process_details   
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.78784E-01    0.19374    
Correction is refined.
;
_exptl_absorpt_correction_T_min  0.42588
_exptl_absorpt_correction_T_max  0.97047

_pd_proc_ls_profile_function     
;
 CW Profile function number 4 with  17 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =    0.000 #2(GV)   =  164.444 #3(GW)   =    4.085
 #4(GP)   =    0.000 #5(LX)   =    8.837 #6(ptec) =     1.29
 #7(trns) =     0.00 #8(shft) =   0.2233 #9(sfec) =     0.00
 #10(S/L) =   0.0078 #11(H/L) =   0.0210 #12(eta) =   0.7500
 #13(S400 ) =  8.7E-02 #14(S004 ) =  0.0E+00 #15(S220 ) =  2.8E-02
 #16(S202 ) =  1.4E-02 #17(S310 ) =  0.0E+00
 Peak tails are ignored  where the intensity is below 0.0003 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff          0.00030
_pd_proc_info_datetime           2013-03-13T15:00:52
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        10.0
_pd_meas_2theta_range_max        110.0
_pd_meas_2theta_range_inc        0.02
_pd_proc_2theta_range_min        10.0
_pd_proc_2theta_range_max        110.0
_pd_proc_2theta_range_inc        0.02

loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
455.0 0.002198 507.17932 507.10483
432.0 0.002315 505.11984 505.04611
442.0 0.002262 503.07730 503.00436
480.0 0.002083 501.05154 500.97937
461.0 0.002169 499.04266 498.97125
477.0 0.002096 497.05038 496.97974
482.0 0.002075 495.07480 495.00488
481.0 0.002079 493.11557 493.04642
435.0 0.002299 491.17288 491.10446
480.0 0.002083 489.24652 489.17883
438.0 0.002283 487.33643 487.26950
467.0 0.002141 485.44238 485.37616
438.0 0.002283 483.56458 483.49905
467.0 0.002141 481.70267 481.63788
454.0 0.002203 479.85675 479.79266
462.0 0.002165 478.02658 477.96320
455.0 0.002198 476.21225 476.14960
417.0 0.002398 474.41351 474.35153
437.0 0.002288 472.63043 472.56915
447.0 0.002237 470.86279 470.80222
480.0 0.002083 469.11063 469.05072
470.0 0.002128 467.37372 467.31451
459.0 0.002179 465.65219 465.59366
429.0 0.002331 463.94577 463.88788
448.0 0.002232 462.25446 462.19724
438.0 0.002283 460.57809 460.52155
439.0 0.002278 458.91672 458.86081
465.0 0.002151 457.27026 457.21500
461.0 0.002169 455.63846 455.58383
455.0 0.002198 454.02145 453.96747
440.0 0.002273 452.41901 452.36566
413.0 0.002421 450.83115 450.77841
452.0 0.002212 449.25772 449.20563
448.0 0.002232 447.69870 447.64725
423.0 0.002364 446.15390 446.10306
436.0 0.002294 444.62341 444.57318
453.0 0.002208 443.10703 443.05740
428.0 0.002336 441.60480 441.55576
414.0 0.002415 440.11646 440.06802
448.0 0.002232 438.64209 438.59427
401.0 0.002494 437.18155 437.13431
426.0 0.002347 435.73483 435.68817
418.0 0.002392 434.30170 434.25562
452.0 0.002212 432.88226 432.83676
418.0 0.002392 431.47632 431.43140
462.0 0.002165 430.08392 430.03955
443.0 0.002257 428.70480 428.66101
454.0 0.002203 427.33905 427.29581
464.0 0.002155 425.98654 425.94385
442.0 0.002262 424.64722 424.60510
385.0 0.002597 423.32098 423.27939
425.0 0.002353 422.00772 421.96667
419.0 0.002387 420.70746 420.66696
419.0 0.002387 419.42004 419.38007
409.0 0.002445 418.14548 418.10605
401.0 0.002494 416.88358 416.84467
405.0 0.002469 415.63440 415.59601
407.0 0.002457 414.39777 414.35989
429.0 0.002331 413.17371 413.13635
422.0 0.002370 411.96201 411.92517
430.0 0.002326 410.76276 410.72644
419.0 0.002387 409.57574 409.53995
423.0 0.002364 408.40103 408.36572
452.0 0.002212 407.23846 407.20364
412.0 0.002427 406.08795 406.05362
408.0 0.002451 404.94949 404.91565
424.0 0.002358 403.82300 403.78964
383.0 0.002611 402.70837 402.67551
403.0 0.002481 401.60559 401.57321
396.0 0.002525 400.51453 400.48257
428.0 0.002336 399.43515 399.40369
428.0 0.002336 398.36737 398.33636
421.0 0.002375 397.31119 397.28067
422.0 0.002370 396.26642 396.23633
442.0 0.002262 395.23309 395.20349
446.0 0.002242 394.21112 394.18195
387.0 0.002584 393.20035 393.17163
426.0 0.002347 392.20090 392.17261
400.0 0.002500 391.21249 391.18466
415.0 0.002410 390.23523 390.20782
391.0 0.002558 389.26898 389.24200
385.0 0.002597 388.31369 388.28714
438.0 0.002283 387.36920 387.34308
393.0 0.002545 386.43558 386.40988
421.0 0.002375 385.51273 385.48743
431.0 0.002320 384.60056 384.57568
395.0 0.002532 383.69894 383.67447
415.0 0.002410 382.80798 382.78394
419.0 0.002387 381.92746 381.90381
406.0 0.002463 381.05740 381.03415
390.0 0.002564 380.19766 380.17480
409.0 0.002445 379.34827 379.32581
417.0 0.002398 378.50909 378.48703
392.0 0.002551 377.68011 377.65845
415.0 0.002410 376.86124 376.83994
391.0 0.002558 376.05243 376.03152
433.0 0.002309 375.25360 375.23309
428.0 0.002336 374.46472 374.44458
369.0 0.002710 373.68573 373.66595
391.0 0.002558 372.91656 372.89716
386.0 0.002591 372.15707 372.13800
351.0 0.002849 371.40729 371.38861
364.0 0.002747 370.66718 370.64883
394.0 0.002538 369.93655 369.91858
359.0 0.002786 369.21552 369.19791
418.0 0.002392 368.50391 368.48663
409.0 0.002445 367.80173 367.78479
370.0 0.002703 367.10876 367.09219
370.0 0.002703 366.42517 366.40894
430.0 0.002326 365.75073 365.73483
380.0 0.002632 365.08551 365.06995
358.0 0.002793 364.42932 364.41409
407.0 0.002457 363.78220 363.76730
392.0 0.002551 363.14404 363.12949
404.0 0.002475 362.51486 362.50058
382.0 0.002618 361.89447 361.88055
362.0 0.002762 361.28293 361.26932
377.0 0.002653 360.68011 360.66681
370.0 0.002703 360.08600 360.07300
390.0 0.002564 359.50052 359.48782
349.0 0.002865 358.92365 358.91125
394.0 0.002538 358.35526 358.34317
425.0 0.002353 357.79535 357.78357
374.0 0.002674 357.24387 357.23239
393.0 0.002545 356.70078 356.68958
369.0 0.002710 356.16592 356.15503
384.0 0.002604 355.63934 355.62872
398.0 0.002513 355.12097 355.11066
386.0 0.002591 354.61072 354.60068
375.0 0.002667 354.10858 354.09882
371.0 0.002695 353.61444 353.60495
369.0 0.002710 353.12830 353.11908
358.0 0.002793 352.65005 352.64111
368.0 0.002717 352.17972 352.17105
365.0 0.002740 351.71716 351.70877
372.0 0.002688 351.26239 351.25424
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390.0 0.002564 169.22678 381.65387
414.0 0.002415 169.22261 398.99182
432.0 0.002315 169.21855 418.38400
504.0 0.001984 169.21458 439.67801
499.0 0.002004 169.21071 462.62457
534.0 0.001873 169.20694 486.86218
511.0 0.001957 169.20328 511.90524
525.0 0.001905 169.19971 537.14764
553.0 0.001808 169.19623 561.90051
567.0 0.001764 169.19284 585.48267
601.0 0.001664 169.18956 607.34418
635.0 0.001575 169.18639 627.22101
676.0 0.001479 169.18329 645.20111
688.0 0.001453 169.18030 661.69049
668.0 0.001497 169.17740 677.27100
637.0 0.001570 169.17459 692.51599
685.0 0.001460 169.17189 707.82104
642.0 0.001558 169.16928 723.29120
699.0 0.001431 169.16676 738.68414
763.0 0.001311 169.16434 753.40039
750.0 0.001333 169.16200 766.53027
744.0 0.001344 169.15976 776.96075
776.0 0.001289 169.15762 783.55280
794.0 0.001259 169.15556 785.35950
790.0 0.001266 169.15359 781.83679
787.0 0.001271 169.15173 772.97290
768.0 0.001302 169.14995 759.28748
724.0 0.001381 169.14825 741.69672
711.0 0.001406 169.14665 721.30194
695.0 0.001439 169.14516 699.17560
682.0 0.001466 169.14374 676.20178
615.0 0.001626 169.14240 652.99274
615.0 0.001626 169.14116 629.87299
582.0 0.001718 169.14000 606.91620
608.0 0.001645 169.13895 584.03027
515.0 0.001942 169.13795 561.06519
532.0 0.001880 169.13707 537.93054
553.0 0.001808 169.13626 514.67200
492.0 0.002033 169.13554 491.48993
464.0 0.002155 169.13492 468.69830
455.0 0.002198 169.13437 446.65152
448.0 0.002232 169.13391 425.67923
384.0 0.002604 169.13353 406.04523
412.0 0.002427 169.13324 387.93472
350.0 0.002857 169.13303 371.45880
378.0 0.002646 169.13290 356.66702
367.0 0.002725 169.13286 343.56143
351.0 0.002849 169.13289 332.10776
373.0 0.002681 169.13301 322.24460
354.0 0.002825 169.13322 313.88950
338.0 0.002959 169.13350 306.94571
328.0 0.003049 169.13387 301.30695
313.0 0.003195 169.13432 296.86215
303.0 0.003300 169.13484 293.49994
321.0 0.003115 169.13545 291.11356
321.0 0.003115 169.13614 289.60355
326.0 0.003067 169.13689 288.95822
352.0 0.002841 169.13774 288.95023
322.0 0.003106 169.13866 289.59662
339.0 0.002950 169.13965 290.85568
303.0 0.003300 169.14072 292.70450
323.0 0.003096 169.14188 295.14020
363.0 0.002755 169.14310 298.18402
347.0 0.002882 169.14439 301.88275
389.0 0.002571 169.14577 306.31439
360.0 0.002778 169.14722 311.59378
368.0 0.002717 169.14874 317.88013
404.0 0.002475 169.15034 325.38507
396.0 0.002525 169.15201 334.38342
440.0 0.002273 169.15376 345.22238
433.0 0.002309 169.15558 358.36960
454.0 0.002203 169.15746 374.26752
461.0 0.002169 169.15942 393.56708
480.0 0.002083 169.16145 416.97324
527.0 0.001898 169.16354 445.27518
544.0 0.001838 169.16573 479.32956
646.0 0.001548 169.16795 520.03418
619.0 0.001616 169.17027 568.29077
671.0 0.001490 169.17264 624.96088
707.0 0.001414 169.17509 690.81030
785.0 0.001274 169.17760 766.44812
854.0 0.001171 169.18018 852.26270
881.0 0.001135 169.18283 948.35107
992.0 0.001008 169.18553 1054.44690
1157.0 0.000864 169.18831 1169.83984
1235.0 0.000810 169.19116 1293.28857
1414.0 0.000707 169.19406 1422.92004
1625.0 0.000615 169.19704 1556.14404
1687.0 0.000593 169.20007 1689.60046
1803.0 0.000555 169.20317 1819.22937
2016.0 0.000496 169.20633 1940.53613
2170.0 0.000461 169.20955 2049.10742
2173.0 0.000460 169.21283 2141.30518
2338.0 0.000428 169.21617 2214.90503
2283.0 0.000438 169.21959 2269.37744
2305.0 0.000434 169.22305 2305.65161
2351.0 0.000425 169.22658 2325.47510
2378.0 0.000421 169.23016 2330.66260
2371.0 0.000422 169.23380 2322.56250
2238.0 0.000447 169.23750 2301.88403
2183.0 0.000458 169.24126 2268.83423
2281.0 0.000438 169.24507 2223.43555
2227.0 0.000449 169.24895 2165.84131
1965.0 0.000509 169.25287 2096.58545
2039.0 0.000490 169.25685 2016.73816
2017.0 0.000496 169.26089 1927.94519
1784.0 0.000561 169.26498 1832.32581
1757.0 0.000569 169.26913 1732.22412
1685.0 0.000593 169.27333 1629.88489
1589.0 0.000629 169.27759 1527.18689
1450.0 0.000690 169.28189 1425.53491
1304.0 0.000767 169.28624 1325.91589
1183.0 0.000845 169.29065 1229.07471
1186.0 0.000843 169.29510 1135.69067
1097.0 0.000912 169.29962 1046.47681
968.0 0.001033 169.30418 962.17358
859.0 0.001164 169.30878 883.54498
804.0 0.001244 169.31343 810.98010
730.0 0.001370 169.31815 744.89240
720.0 0.001389 169.32289 685.39917
645.0 0.001550 169.32770 632.42249
630.0 0.001587 169.33253 585.72681
557.0 0.001795 169.33742 544.96533
544.0 0.001838 169.34236 509.71866
508.0 0.001969 169.34734 479.52737
500.0 0.002000 169.35237 453.91867
470.0 0.002128 169.35744 432.42487
486.0 0.002058 169.36255 414.59909
508.0 0.001969 169.36769 400.02682
454.0 0.002203 169.37289 388.33463
424.0 0.002358 169.37813 379.23642
439.0 0.002278 169.38341 372.38617
425.0 0.002353 169.38872 367.61243
408.0 0.002451 169.39409 364.77084
410.0 0.002439 169.39948 363.78687
450.0 0.002222 169.40492 364.66068
434.0 0.002304 169.41039 367.47183
433.0 0.002309 169.41591 372.38376
470.0 0.002128 169.42145 379.64719
439.0 0.002278 169.42703 389.60275
487.0 0.002053 169.43265 402.67993
508.0 0.001969 169.43831 419.39258
503.0 0.001988 169.44400 440.32907
555.0 0.001802 169.44972 466.13614
576.0 0.001736 169.45549 497.49521
604.0 0.001656 169.46127 535.09033
601.0 0.001664 169.46710 579.57068
634.0 0.001577 169.47296 631.50385
699.0 0.001431 169.47884 691.22333
751.0 0.001332 169.48476 759.18860
858.0 0.001166 169.49071 835.30896
909.0 0.001100 169.49669 919.30206
1004.0 0.000996 169.50269 1010.53271
1024.0 0.000977 169.50873 1107.94922
1170.0 0.000855 169.51479 1210.01379
1256.0 0.000796 169.52087 1314.63074
1448.0 0.000691 169.52699 1419.08203
1576.0 0.000635 169.53313 1520.01855
1710.0 0.000585 169.53931 1613.10168
1850.0 0.000541 169.54549 1695.12866
1964.0 0.000509 169.55171 1761.77771
1964.0 0.000509 169.55795 1810.09949
2023.0 0.000494 169.56421 1838.64343
1963.0 0.000509 169.57050 1847.74377
1867.0 0.000536 169.57681 1839.35339
1838.0 0.000544 169.58313 1816.49304
1786.0 0.000560 169.58948 1782.54004
1675.0 0.000597 169.59586 1740.59180
1626.0 0.000615 169.60225 1693.03809
1562.0 0.000640 169.60866 1641.37134
1534.0 0.000652 169.61508 1586.20239
1484.0 0.000674 169.62152 1527.44739
1422.0 0.000703 169.62798 1464.64807
1390.0 0.000719 169.63446 1397.37366
1371.0 0.000729 169.64096 1325.58374
1349.0 0.000741 169.64746 1249.84485
1179.0 0.000848 169.65399 1171.31848
1134.0 0.000882 169.66052 1091.56714
999.0 0.001001 169.66708 1012.27325
961.0 0.001041 169.67365 935.00024
866.0 0.001155 169.68022 861.04236
801.0 0.001248 169.68681 791.37274
739.0 0.001353 169.69341 726.65717
685.0 0.001460 169.70001 667.29663
608.0 0.001645 169.70663 613.47729
549.0 0.001821 169.71327 565.25610
489.0 0.002045 169.71991 522.42706
503.0 0.001988 169.72655 484.80515
481.0 0.002079 169.73320 452.08127
397.0 0.002519 169.73987 423.88651
421.0 0.002375 169.74654 399.81311
415.0 0.002410 169.75320 379.43387
386.0 0.002591 169.75989 362.31876
402.0 0.002488 169.76657 348.05057
365.0 0.002740 169.77325 336.23648
355.0 0.002817 169.77994 326.51703
397.0 0.002519 169.78664 318.57220
326.0 0.003067 169.79332 312.12378
365.0 0.002740 169.80002 306.93570
347.0 0.002882 169.80672 302.81287
357.0 0.002801 169.81342 299.62033
334.0 0.002994 169.82011 297.19299
324.0 0.003086 169.82680 295.46207
320.0 0.003125 169.83350 294.36545
364.0 0.002747 169.84018 293.86740
363.0 0.002755 169.84688 293.95721
393.0 0.002545 169.85355 294.64948
348.0 0.002874 169.86023 295.98566
398.0 0.002513 169.86691 298.03683
398.0 0.002513 169.87357 300.90887
344.0 0.002907 169.88023 304.74762
359.0 0.002786 169.88689 309.74625
372.0 0.002688 169.89354 316.15210
410.0 0.002439 169.90018 324.27386
389.0 0.002571 169.90681 334.48758
445.0 0.002247 169.91344 347.23947
461.0 0.002169 169.92004 363.04544
433.0 0.002309 169.92665 382.48547
490.0 0.002041 169.93324 406.19058
528.0 0.001894 169.93982 434.82388
517.0 0.001934 169.94640 469.05106
548.0 0.001825 169.95294 509.50616
581.0 0.001721 169.95949 556.74780
639.0 0.001565 169.96602 611.21136
654.0 0.001529 169.97253 673.15863
737.0 0.001357 169.97902 742.62476
845.0 0.001183 169.98550 819.36731
880.0 0.001136 169.99197 902.81348
943.0 0.001060 169.99841 992.00604
1067.0 0.000937 170.00484 1085.54443
1163.0 0.000860 170.01125 1181.52539
1301.0 0.000769 170.01764 1277.48474
1440.0 0.000694 170.02402 1370.38708
1547.0 0.000646 170.03036 1456.70032
1652.0 0.000605 170.03670 1532.63831
1742.0 0.000574 170.04300 1594.60315
1799.0 0.000556 170.04929 1639.78308
1814.0 0.000551 170.05554 1666.72205
1747.0 0.000572 170.06178 1675.63062
1812.0 0.000552 170.06799 1668.26855
1684.0 0.000594 170.07419 1647.45142
1570.0 0.000637 170.08035 1616.38599
1540.0 0.000649 170.08649 1578.06946
1499.0 0.000667 170.09261 1534.87476
1427.0 0.000701 170.09868 1488.35742
1313.0 0.000762 170.10474 1439.23120
1348.0 0.000742 170.11076 1387.49524
1324.0 0.000755 170.11676 1332.68079
1257.0 0.000796 170.12273 1274.19958
1175.0 0.000851 170.12866 1211.70801
1161.0 0.000861 170.13457 1145.37891
1115.0 0.000897 170.14044 1076.41724
993.0 0.001007 170.14629 1005.20679
986.0 0.001014 170.15210 933.65906
844.0 0.001185 170.15787 863.23657
814.0 0.001229 170.16362 795.21112
686.0 0.001458 170.16933 730.58325
581.0 0.001721 170.17499 670.07629
559.0 0.001789 170.18062 614.16345
567.0 0.001764 170.18622 563.11029
468.0 0.002137 170.19179 517.01385
442.0 0.002262 170.19730 475.83319
417.0 0.002398 170.20279 439.41556
392.0 0.002551 170.20824 407.51941
366.0 0.002732 170.21364 379.83472
370.0 0.002703 170.21899 356.21948
336.0 0.002976 170.22432 335.85342
385.0 0.002597 170.22960 318.55197
328.0 0.003049 170.23483 303.91962
296.0 0.003378 170.24002 291.57748
291.0 0.003436 170.24518 281.17404
288.0 0.003472 170.25029 272.39203
289.0 0.003460 170.25534 264.95154
287.0 0.003484 170.26036 258.61148
228.0 0.00439 170.26532 253.16844
265.0 0.00377 170.27025 248.45393
256.0 0.00391 170.27512 244.33057
289.0 0.003460 170.27995 240.68810
274.0 0.00365 170.28473 237.43889
202.0 0.00495 170.28946 234.51411
250.0 0.00400 170.29413 231.85977
221.0 0.00452 170.29877 229.43378
237.0 0.00422 170.30334 227.20314
234.0 0.00427 170.30786 225.14191
209.0 0.00478 170.31233 223.22939
206.0 0.00485 170.31676 221.44902
214.0 0.00467 170.32112 219.78699
246.0 0.00407 170.32542 218.23195
215.0 0.00465 170.32968 216.77440
210.0 0.00476 170.33389 215.40581
214.0 0.00467 170.33803 214.11913
211.0 0.00474 170.34212 212.90778
215.0 0.00465 170.34615 211.76639
208.0 0.00481 170.35013 210.68968
211.0 0.00474 170.35403 209.67325
190.0 0.00526 170.35789 208.71269
206.0 0.00485 170.36168 207.80461
211.0 0.00474 170.36542 206.94545
217.0 0.00461 170.36909 206.13200
211.0 0.00474 170.37270 205.36168
204.0 0.00490 170.37625 204.63179
200.0 0.00500 170.37973 203.94005
193.0 0.00518 170.38316 203.28427
183.0 0.00546 170.38652 202.66275
187.0 0.00535 170.38982 202.07343
180.0 0.00556 170.39304 201.51486
221.0 0.00452 170.39619 200.98573
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172.0 0.00581 170.40233 200.01073
189.0 0.00529 170.40529 199.56299
178.0 0.00562 170.40817 199.14078
180.0 0.00556 170.41100 198.74361
192.0 0.00521 170.41376 198.37138
174.0 0.00575 170.41643 198.02422
200.0 0.00500 170.41905 197.70282
183.0 0.00546 170.42159 197.40797
180.0 0.00556 170.42406 197.14127
170.0 0.00588 170.42645 196.90474
176.0 0.00568 170.42877 196.70125
187.0 0.00535 170.43102 196.53452
168.0 0.00595 170.43320 196.40854
175.0 0.00571 170.43530 196.32858
184.0 0.00543 170.43732 196.30034
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190.0 0.00526 170.44115 196.42554
220.0 0.00455 170.44293 196.59271
183.0 0.00546 170.44464 196.83875
172.0 0.00581 170.44629 197.16977
179.0 0.00559 170.44785 197.59088
177.0 0.00565 170.44933 198.10551
170.0 0.00588 170.45071 198.71478
195.0 0.00513 170.45203 199.41728
184.0 0.00543 170.45328 200.20831
159.0 0.00629 170.45442 201.07918
212.0 0.00472 170.45549 202.01703
204.0 0.00490 170.45648 203.00365
189.0 0.00529 170.45738 204.01527
197.0 0.00508 170.45821 205.02161
188.0 0.00532 170.45894 205.98669
188.0 0.00532 170.45959 206.86954
201.0 0.00498 170.46014 207.62788
178.0 0.00562 170.46063 208.22363
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184.0 0.00543 170.46132 208.83376
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173.0 0.00578 170.46091 206.47679
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189.0 0.00529 170.45787 203.48209
179.0 0.00559 170.45697 202.78688
178.0 0.00562 170.45598 202.06253
178.0 0.00562 170.45490 201.32190
167.0 0.00599 170.45372 200.58090
196.0 0.00510 170.45244 199.85655
169.0 0.00592 170.45107 199.16399
166.0 0.00602 170.44958 198.51585
180.0 0.00556 170.44801 197.92183
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150.0 0.00667 170.44456 196.92049
186.0 0.00538 170.44269 196.51993
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174.0 0.00575 170.43864 195.92332
182.0 0.00549 170.43646 195.72516
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175.0 0.00571 170.43179 195.51802
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158.0 0.00633 170.42671 195.54156
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183.0 0.00546 170.41829 195.94968
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171.0 0.00585 170.41216 196.43546
209.0 0.00478 170.40892 196.73621
168.0 0.00595 170.40558 197.07361
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166.0 0.00602 170.39859 197.85733
197.0 0.00508 170.39491 198.30418
182.0 0.00549 170.39114 198.78867
171.0 0.00585 170.38725 199.31241
189.0 0.00529 170.38326 199.87732
189.0 0.00529 170.37914 200.48579
183.0 0.00546 170.37492 201.14059
160.0 0.00625 170.37059 201.84506
152.0 0.00658 170.36615 202.60298
190.0 0.00526 170.36159 203.41866
199.0 0.00503 170.35690 204.29680
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188.0 0.00532 170.34721 206.26352
192.0 0.00521 170.34219 207.36520
189.0 0.00529 170.33705 208.55608
201.0 0.00498 170.33180 209.84572
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197.0 0.00508 170.32095 212.76834
197.0 0.00508 170.31534 214.43158
208.0 0.00481 170.30963 216.25607
232.0 0.00431 170.30377 218.26833
200.0 0.00500 170.29782 220.50223
223.0 0.00448 170.29173 223.00119
201.0 0.00498 170.28554 225.82062
215.0 0.00465 170.27922 228.84785
232.0 0.00431 170.27277 232.53973
220.0 0.00455 170.26620 236.82347
281.0 0.00356 170.25952 241.83720
252.0 0.00397 170.25270 247.74911
260.0 0.00385 170.24577 254.75981
277.0 0.00361 170.23872 263.10413
257.0 0.00389 170.23154 273.04956
323.0 0.003096 170.22423 284.89279
292.0 0.003425 170.21681 298.95285
318.0 0.003145 170.20924 315.56049
318.0 0.003145 170.20157 334.94852
387.0 0.002584 170.19376 357.62454
347.0 0.002882 170.18582 383.76743
376.0 0.002660 170.17776 413.59595
424.0 0.002358 170.16957 447.24948
462.0 0.002165 170.16125 484.76474
548.0 0.001825 170.15282 526.05847
580.0 0.001724 170.14424 570.88068
580.0 0.001724 170.13554 618.82507
681.0 0.001468 170.12671 669.27820
712.0 0.001404 170.11774 721.39587
737.0 0.001357 170.10864 774.07324
832.0 0.001202 170.09943 825.92474
875.0 0.001143 170.09006 875.29706
904.0 0.001106 170.08058 920.33484
1008.0 0.000992 170.07095 959.13861
1013.0 0.000987 170.06120 990.00751
997.0 0.001003 170.05132 1011.72638
992.0 0.001008 170.04131 1023.81006
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989.0 0.001011 170.02086 1021.13519
973.0 0.001028 170.01044 1008.95374
907.0 0.001103 169.99988 991.72791
847.0 0.001181 169.98920 970.99078
802.0 0.001247 169.97838 947.98511
854.0 0.001171 169.96741 923.54291
843.0 0.001186 169.95631 898.07532
763.0 0.001311 169.94507 871.61670
838.0 0.001193 169.93370 843.92072
719.0 0.001391 169.92218 814.60687
759.0 0.001318 169.91054 783.33289
697.0 0.001435 169.89876 749.95459
664.0 0.001506 169.88683 714.62012
639.0 0.001565 169.87476 677.77185
598.0 0.001672 169.86255 640.06403
618.0 0.001618 169.85020 602.24091
573.0 0.001745 169.83772 565.02332
524.0 0.001908 169.82510 529.03442
473.0 0.002114 169.81233 494.76688
434.0 0.002304 169.79942 462.58154
394.0 0.002538 169.78638 432.72015
382.0 0.002618 169.77318 405.32596
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422.0 0.002370 169.29211 422.99084
403.0 0.002481 169.44559 418.39578
411.0 0.002433 169.59927 414.17102
396.0 0.002525 169.75322 410.30157
359.0 0.002786 169.90750 406.72565
403.0 0.002481 170.06198 403.34750
382.0 0.002618 170.21678 400.05658
418.0 0.002392 170.37178 396.74911
401.0 0.002494 170.52707 393.35297
409.0 0.002445 170.68256 389.84869
377.0 0.002653 170.83833 386.28125
427.0 0.002342 170.99428 382.76242
427.0 0.002342 171.15045 379.46112
421.0 0.002375 171.30692 376.58643
387.0 0.002584 171.46353 374.37033
378.0 0.002646 171.62041 373.04868
340.0 0.002941 171.77745 372.85028
382.0 0.002618 171.93475 373.98755
391.0 0.002558 172.09218 376.64999
451.0 0.002217 172.24986 381.12152
395.0 0.002532 172.40768 387.30066
409.0 0.002445 172.56567 395.41098
399.0 0.002506 172.72392 405.52234
426.0 0.002347 172.88226 417.66687
395.0 0.002532 173.04083 431.83517
414.0 0.002415 173.19951 447.97180
448.0 0.002232 173.35840 465.97137
490.0 0.002041 173.51738 485.67340
486.0 0.002058 173.67648 506.85779
511.0 0.001957 173.83582 529.23871
529.0 0.001890 173.99521 552.45740
564.0 0.001773 174.15479 576.07831
648.0 0.001543 174.31442 599.58533
578.0 0.001730 174.47424 622.65247
619.0 0.001616 174.63411 644.09296
690.0 0.001449 174.79414 663.48645
646.0 0.001548 174.95421 680.16467
696.0 0.001437 175.11436 693.54260
708.0 0.001412 175.27467 703.18732
712.0 0.001404 175.43500 708.87750
689.0 0.001451 175.59546 710.63788
709.0 0.001410 175.75594 708.73309
675.0 0.001481 175.91652 703.62451
645.0 0.001550 176.07710 695.90424
632.0 0.001582 176.23779 686.21942
616.0 0.001623 176.39848 675.20459
626.0 0.001597 176.55919 663.43152
588.0 0.001701 176.71999 651.37524
545.0 0.001835 176.88075 639.39771
576.0 0.001736 177.04160 627.74243
557.0 0.001795 177.20239 616.53363
567.0 0.001764 177.36325 605.78363
592.0 0.001689 177.52405 595.40106
565.0 0.001770 177.68483 585.20880
533.0 0.001876 177.84566 574.96564
548.0 0.001825 178.00641 564.39966
553.0 0.001808 178.16718 553.24756
591.0 0.001692 178.32785 541.29535
505.0 0.001980 178.48854 528.41180
484.0 0.002066 178.64912 514.56873
502.0 0.001992 178.80969 499.84009
508.0 0.001969 178.97015 484.38669
448.0 0.002232 179.13054 468.42657
398.0 0.002513 179.29089 452.20444
466.0 0.002146 179.45111 435.96429
403.0 0.002481 179.61130 419.93112
431.0 0.002320 179.77132 404.29932
406.0 0.002463 179.93127 389.23090
379.0 0.002639 180.09106 374.85291
411.0 0.002433 180.25079 361.26401
354.0 0.002825 180.41032 348.53510
327.0 0.003058 180.56972 336.71414
332.0 0.003012 180.72902 325.82990
294.0 0.003401 180.88811 315.89377
309.0 0.003236 181.04709 306.90179
300.0 0.003333 181.20584 298.83783
284.0 0.00352 181.36447 291.67535
300.0 0.003333 181.52286 285.37897
280.0 0.00357 181.68103 279.90747
239.0 0.00418 181.83908 275.21542
259.0 0.00386 181.99686 271.25531
280.0 0.00357 182.15446 267.97998
267.0 0.00375 182.31178 265.34387
272.0 0.00368 182.46893 263.30563
290.0 0.003448 182.62576 261.82843
254.0 0.00394 182.78242 260.88254
274.0 0.00365 182.93874 260.44580
286.0 0.003497 183.09480 260.50391
278.0 0.00360 183.25063 261.05197
284.0 0.00352 183.40611 262.09390
254.0 0.00394 183.56136 263.64319
301.0 0.003322 183.71623 265.72217
277.0 0.00361 183.87085 268.36182
311.0 0.003215 184.02510 271.60120
293.0 0.003413 184.17906 275.48654
321.0 0.003115 184.33263 280.06998
302.0 0.003311 184.48584 285.40839
336.0 0.002976 184.63876 291.56226
306.0 0.003268 184.79124 298.59338
335.0 0.002985 184.94341 306.56335
365.0 0.002740 185.09512 315.53195
358.0 0.002793 185.24649 325.55435
341.0 0.002933 185.39740 336.67938
388.0 0.002577 185.54790 348.94791
428.0 0.002336 185.69803 362.38870
418.0 0.002392 185.84766 377.01648
448.0 0.002232 185.99690 392.82828
416.0 0.002404 186.14563 409.79941
445.0 0.002247 186.29396 427.87857
475.0 0.002105 186.44174 446.98251
485.0 0.002062 186.58910 466.99066
491.0 0.002037 186.73590 487.74252
539.0 0.001855 186.88220 509.03564
520.0 0.001923 187.02805 530.63123
583.0 0.001715 187.17331 552.26617
614.0 0.001629 187.31808 573.67291
608.0 0.001645 187.46225 594.60852
602.0 0.001661 187.60593 614.87848
583.0 0.001715 187.74898 634.36102
642.0 0.001558 187.89149 653.01422
666.0 0.001502 188.03339 670.86353
669.0 0.001495 188.17467 687.97784
717.0 0.001395 188.31538 704.42957
688.0 0.001453 188.45543 720.25677
715.0 0.001399 188.59491 735.42981
707.0 0.001414 188.73367 749.82678
757.0 0.001321 188.87184 763.22644
776.0 0.001289 189.00929 775.31305
762.0 0.001312 189.14607 785.70319
821.0 0.001218 189.28221 793.98407
815.0 0.001227 189.41760 799.76648
846.0 0.001182 189.55232 802.74072
784.0 0.001276 189.68628 802.72247
807.0 0.001239 189.81955 799.68188
803.0 0.001245 189.95201 793.74786
774.0 0.001292 190.08379 785.18909
741.0 0.001350 190.21472 774.38141
787.0 0.001271 190.34489 761.77063
701.0 0.001427 190.47432 747.83679
744.0 0.001344 190.60289 733.06018
701.0 0.001427 190.73070 717.89624
719.0 0.001391 190.85760 702.75128
686.0 0.001458 190.98375 687.96582
691.0 0.001447 191.10896 673.80060
695.0 0.001439 191.23338 660.43048
650.0 0.001538 191.35686 647.94226
667.0 0.001499 191.47946 636.34290
629.0 0.001590 191.60120 625.57031
625.0 0.001600 191.72197 615.51611
607.0 0.001647 191.84186 606.05145
609.0 0.001642 191.96077 597.05658
582.0 0.001718 192.07877 588.44904
606.0 0.001650 192.19574 580.20044
619.0 0.001616 192.31175 572.34283
619.0 0.001616 192.42680 564.96008
616.0 0.001623 192.54080 558.16779
585.0 0.001709 192.65384 552.09027
506.0 0.001976 192.76578 546.83649
593.0 0.001686 192.87674 542.48126
540.0 0.001852 192.98659 539.05408
523.0 0.001912 193.09540 536.53113
509.0 0.001965 193.20308 534.83557
558.0 0.001792 193.30968 533.84216
551.0 0.001815 193.41519 533.38867
495.0 0.002020 193.51953 533.29260
523.0 0.001912 193.62277 533.37836
498.0 0.002008 193.72482 533.50024
507.0 0.001972 193.82573 533.57153
525.0 0.001905 193.92543 533.57318
547.0 0.001828 194.02396 533.55615
543.0 0.001842 194.12125 533.62115
506.0 0.001976 194.21730 533.89386
571.0 0.001751 194.31216 534.49414
485.0 0.002062 194.40572 535.51093
516.0 0.001938 194.49803 536.98315
575.0 0.001739 194.58904 538.89014
545.0 0.001835 194.67877 541.14618
506.0 0.001976 194.76717 543.60669
496.0 0.002016 194.85422 546.07819
535.0 0.001869 194.93997 548.33484
550.0 0.001818 195.02432 550.14392
514.0 0.001946 195.10733 551.29407
541.0 0.001848 195.18892 551.62109
491.0 0.002037 195.26913 551.03046
506.0 0.001976 195.34789 549.50891
566.0 0.001767 195.42525 547.12451
517.0 0.001934 195.50111 544.02075
457.0 0.002188 195.57552 540.40143
470.0 0.002128 195.64845 536.51300
486.0 0.002058 195.71988 532.62488
491.0 0.002037 195.78981 529.00665
507.0 0.001972 195.85818 525.90948
524.0 0.001908 195.92503 523.54926
505.0 0.001980 195.99028 522.09253
502.0 0.001992 196.05399 521.65161
512.0 0.001953 196.11607 522.27747
530.0 0.001887 196.17653 523.96106
476.0 0.002101 196.23540 526.63525
496.0 0.002016 196.29259 530.17944
477.0 0.002096 196.34813 534.42950
521.0 0.001919 196.40198 539.18854
554.0 0.001805 196.45415 544.23877
584.0 0.001712 196.50458 549.35187
553.0 0.001808 196.55328 554.29791
588.0 0.001701 196.60027 558.84662
593.0 0.001686 196.64545 562.76837
568.0 0.001761 196.68887 565.83856
584.0 0.001712 196.73048 567.84412
578.0 0.001730 196.77028 568.60114
557.0 0.001795 196.80824 567.97784
568.0 0.001761 196.84435 565.91644
591.0 0.001692 196.87857 562.45251
587.0 0.001704 196.91090 557.71777
574.0 0.001742 196.94136 551.93115
588.0 0.001701 196.96986 545.37500
555.0 0.001802 196.99643 538.36871
555.0 0.001802 197.02103 531.23969
519.0 0.001927 197.04366 524.30103
552.0 0.001812 197.06429 517.83594
523.0 0.001912 197.08289 512.09009
505.0 0.001980 197.09946 507.26746
515.0 0.001942 197.11397 503.53180
518.0 0.001931 197.12642 501.00809
533.0 0.001876 197.13676 499.78650
560.0 0.001786 197.14500 499.92618
534.0 0.001873 197.15111 501.46094
558.0 0.001792 197.15506 504.40753
545.0 0.001835 197.15685 508.77573
570.0 0.001754 197.15643 514.58118
559.0 0.001789 197.15382 521.85999
560.0 0.001786 197.14899 530.68011
611.0 0.001637 197.14189 541.14740
597.0 0.001675 197.13254 553.40613
598.0 0.001672 197.12090 567.62823
649.0 0.001541 197.10693 583.99835
593.0 0.001686 197.09065 602.69202
631.0 . . .
_pd_meas_number_of_points        5001
_pd_proc_number_of_points        5001
_reflns_number_total             204
_reflns_limit_h_min              0
_reflns_limit_h_max              5
_reflns_limit_k_min              0
_reflns_limit_k_max              5
_reflns_limit_l_min              0
_reflns_limit_l_max              12
_reflns_d_resolution_high        0.943
_reflns_d_resolution_low         4.763
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
####################################################################### 
# 
# 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_1%EU_publ
_database_code_depnum_ccdc_archive 'CCDC 1032998'
_audit_update_record             
;
2014-12-23 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

_pd_block_id                     2014-08-13T15:20|1%EU|Icamira|Rigaku

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2014-08-13T15:20

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details          
; ?
;
_pd_proc_ls_special_details      
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_constraints    ?

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.
_pd_prep_cool_rate               1
_pd_prep_pressure                100
_pd_prep_temperature             298
_pd_char_colour                  white
_refine_ls_shift/su_max          0.13
_refine_ls_shift/su_mean         0.02
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     34
_refine_ls_goodness_of_fit_all   2.24
_refine_ls_number_restraints     0
_refine_ls_matrix_type           full
#==============================================================================
# 7. 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     irregular
_chemical_name_systematic        xx
_chemical_name_common            'Calcium europium tungstate'
_chemical_formula_moiety         'Ca0.99 Eu0.01 04 W'
_chemical_formula_structural     'Ca0.99 Eu0.01 04 W'
_chemical_formula_analytical     'Ca0.99 Eu0.01 04 W'
_chemical_melting_point          1890
_chemical_compound_source        Scheelite
_symmetry_space_group_name_Hall  -I4ad
_exptl_crystal_F_000             276
_exptl_crystal_density_diffrn    6.12
_exptl_crystal_density_meas      6.12
_exptl_crystal_density_method    'not measured'
_cell_measurement_temperature    298
_cell_special_details            xx
_geom_special_details            xx

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    xx

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   
'from C:/Ref_CaWO4/CW-1%Eu/EntryWithCollCode18135.cif'
_cell_length_a                   5.24701(5)
_cell_length_b                   5.24701
_cell_length_c                   11.38460(18)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     313.431(8)
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y+3/4,+x+1/4,+z+1/4
3 -x+1/2,-y,+z+1/2
4 +y+3/4,-x+3/4,+z+3/4
-1 -x,-y,-z
-2 +y+1/4,-x+3/4,-z+3/4
-3 +x+1/2,+y,-z+1/2
-4 -y+1/4,+x+1/4,-z+1/4
101 +x+1/2,+y+1/2,+z+1/2
102 -y+1/4,+x+3/4,+z+3/4
103 -x,-y+1/2,+z
104 +y+1/4,-x+1/4,+z+1/4
-101 -x+1/2,-y+1/2,-z+1/2
-102 +y+3/4,-x+1/4,-z+1/4
-103 +x,+y+1/2,-z
-104 -y+3/4,+x+3/4,-z+3/4

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ca Ca1 0.0 0.25 0.625 0.98967 Uiso 0.01807 4
W W1 0.0 0.25 0.125 1.0 Uiso 0.02085 4
O O1 0.14411 0.01692 0.20586 1.0 Uiso 0.03359 16
Eu EU4 0.0 0.25 0.625 0.01059 Uiso 0.02207 4

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'Ca0.99 Eu0.01 O4 W'
_chemical_formula_weight         289.12
_cell_formula_units_Z            4

# 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
Ca1 Ca1 3.87083(4) . 2_455 N
Ca1 Ca1 3.87083(4) . 2_555 N
Ca1 Ca1 3.87083(4) . 4_444 N
Ca1 Ca1 3.87083(4) . 4_454 N
Ca1 W1 3.710200(30) . 3_455 N
Ca1 W1 3.710200(30) . 3_465 N
Ca1 W1 3.710200(30) . 3_555 N
Ca1 W1 3.710200(30) . 3_565 N
Ca1 O1 2.498230(30) . 2_455 N
Ca1 O1 2.509150(20) . 3_555 N
Ca1 O1 2.498230(30) . -1_556 N
Ca1 O1 2.509150(20) . -2_555 N
Ca1 O1 2.509150(20) . 101_455 N
Ca1 O1 2.498230(30) . 104_555 N
Ca1 EU4 3.87083(4) . 2_455 N
Ca1 EU4 3.87083(4) . 2_555 N
Ca1 EU4 3.87083(4) . 4_444 N
Ca1 EU4 3.87083(4) . 4_454 N
W1 Ca1 3.710200(30) . 3_454 N
W1 Ca1 3.710200(30) . 3_464 N
W1 Ca1 3.710200(30) . 3_554 N
W1 Ca1 3.710200(30) . 3_564 N
W1 EU4 3.710200(30) . 3_454 N
W1 EU4 3.710200(30) . 3_464 N
W1 EU4 3.710200(30) . 3_554 N
W1 EU4 3.710200(30) . 3_564 N
O1 Ca1 2.509150(20) . 3_554 N
O1 Ca1 2.498230(30) . 4_444 N
O1 W1 1.707310(10) . 1_555 N
O1 EU4 2.509150(20) . 3_554 N
O1 EU4 2.498230(30) . 4_444 N
EU4 Ca1 3.87083(4) . 2_455 N
EU4 Ca1 3.87083(4) . 2_555 N
EU4 Ca1 3.87083(4) . 4_444 N
EU4 Ca1 3.87083(4) . 4_454 N
EU4 W1 3.710200(30) . 3_455 N
EU4 W1 3.710200(30) . 3_465 N
EU4 W1 3.710200(30) . 3_555 N
EU4 W1 3.710200(30) . 3_565 N
EU4 O1 2.498230(30) . 2_455 N
EU4 O1 2.509150(20) . 3_555 N
EU4 O1 2.498230(30) . -1_556 N
EU4 O1 2.509150(20) . -2_555 N
EU4 O1 2.509150(20) . 101_455 N
EU4 O1 2.498230(30) . 104_555 N
EU4 EU4 3.87083(4) . 2_455 N
EU4 EU4 3.87083(4) . 2_555 N
EU4 EU4 3.87083(4) . 4_444 N
EU4 EU4 3.87083(4) . 4_454 N


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
Ca1 Ca1 Ca1 85.3381(10) 2_455 . 2_555 N
Ca1 Ca1 Ca1 122.7271(6) 2_455 . 4_444 N
Ca1 Ca1 Ca1 122.7271(6) 2_455 . 4_454 N
Ca1 Ca1 O1 100.7655(10) 2_455 . 2_455 N
Ca1 Ca1 O1 103.5706(8) 2_455 . 3_555 N
Ca1 Ca1 O1 39.4762(4) 2_455 . -1_556 N
Ca1 Ca1 O1 130.39540(10) 2_455 . -2_555 N
Ca1 Ca1 O1 39.2712 2_455 . 101_455 N
Ca1 Ca1 O1 83.7686(6) 2_455 . -104_445 N
Ca1 Ca1 EU4 0.0 2_455 . 2_455 N
Ca1 Ca1 EU4 85.3381(10) 2_455 . 2_555 N
Ca1 Ca1 EU4 122.7271(6) 2_455 . 4_444 N
Ca1 Ca1 EU4 122.7271(6) 2_455 . 4_454 N
Ca1 Ca1 Ca1 122.7271(6) 2_555 . 4_444 N
Ca1 Ca1 Ca1 122.7271(6) 2_555 . 4_454 N
Ca1 Ca1 O1 161.20880(20) 2_555 . 2_455 N
Ca1 Ca1 O1 39.2712 2_555 . 3_555 N
Ca1 Ca1 O1 68.8015(8) 2_555 . -1_556 N
Ca1 Ca1 O1 83.7686(6) 2_555 . -2_555 N
Ca1 Ca1 O1 103.5706(8) 2_555 . 101_455 N
Ca1 Ca1 O1 130.39540(10) 2_555 . -104_445 N
Ca1 Ca1 EU4 85.3381(10) 2_555 . 2_455 N
Ca1 Ca1 EU4 0.0 2_555 . 2_555 N
Ca1 Ca1 EU4 122.7271(6) 2_555 . 4_444 N
Ca1 Ca1 EU4 122.7271(6) 2_555 . 4_454 N
Ca1 Ca1 Ca1 85.3381(10) 4_444 . 4_454 N
Ca1 Ca1 O1 68.8015(8) 4_444 . 2_455 N
Ca1 Ca1 O1 83.7686(6) 4_444 . 3_555 N
Ca1 Ca1 O1 100.7655(10) 4_444 . -1_556 N
Ca1 Ca1 O1 103.5706(8) 4_444 . -2_555 N
Ca1 Ca1 O1 130.39540(10) 4_444 . 101_455 N
Ca1 Ca1 O1 39.2712 4_444 . -104_445 N
Ca1 Ca1 EU4 122.7271(6) 4_444 . 2_455 N
Ca1 Ca1 EU4 122.7271(6) 4_444 . 2_555 N
Ca1 Ca1 EU4 0.0 4_444 . 4_444 N
Ca1 Ca1 EU4 85.3381(10) 4_444 . 4_454 N
Ca1 Ca1 O1 39.4762(4) 4_454 . 2_455 N
Ca1 Ca1 O1 130.39540(10) 4_454 . 3_555 N
Ca1 Ca1 O1 161.20880(20) 4_454 . -1_556 N
Ca1 Ca1 O1 39.2712 4_454 . -2_555 N
Ca1 Ca1 O1 83.7686(6) 4_454 . 101_455 N
Ca1 Ca1 O1 68.8015(8) 4_454 . 104_333 N
Ca1 Ca1 O1 103.5706(8) 4_454 . -104_445 N
Ca1 Ca1 EU4 122.7271(6) 4_454 . 2_455 N
Ca1 Ca1 EU4 122.7271(6) 4_454 . 2_555 N
Ca1 Ca1 EU4 85.3381(10) 4_454 . 4_444 N
Ca1 Ca1 EU4 0.0 4_454 . 4_454 N
O1 Ca1 O1 150.33521(10) 2_455 . 3_555 N
O1 Ca1 O1 126.4493(6) 2_455 . -1_556 N
O1 Ca1 O1 78.7474(5) 2_455 . -2_555 N
O1 Ca1 O1 72.3400(9) 2_455 . 101_455 N
O1 Ca1 O1 68.25770(30) 2_455 . -104_445 N
O1 Ca1 EU4 100.7655(10) 2_455 . 2_455 N
O1 Ca1 EU4 161.20880(20) 2_455 . 2_555 N
O1 Ca1 EU4 68.8015(8) 2_455 . 4_444 N
O1 Ca1 EU4 39.4762(4) 2_455 . 4_454 N
O1 Ca1 O1 68.25770(30) 3_555 . -1_556 N
O1 Ca1 O1 97.73540(20) 3_555 . -2_555 N
O1 Ca1 O1 136.9537(7) 3_555 . 101_455 N
O1 Ca1 O1 97.73540(20) 3_555 . -104_445 N
O1 Ca1 EU4 103.5706(8) 3_555 . 2_455 N
O1 Ca1 EU4 39.2712 3_555 . 2_555 N
O1 Ca1 EU4 83.7686(6) 3_555 . 4_444 N
O1 Ca1 EU4 130.39540(10) 3_555 . 4_454 N
O1 Ca1 O1 150.33521(10) -1_556 . -2_555 N
O1 Ca1 O1 78.7474(5) -1_556 . 101_455 N
O1 Ca1 O1 72.3400(9) -1_556 . -104_445 N
O1 Ca1 EU4 39.4762(4) -1_556 . 2_455 N
O1 Ca1 EU4 68.8015(8) -1_556 . 2_555 N
O1 Ca1 EU4 100.7655(10) -1_556 . 4_444 N
O1 Ca1 EU4 161.20880(20) -1_556 . 4_454 N
O1 Ca1 O1 97.73540(20) -2_555 . 101_455 N
O1 Ca1 O1 136.9537(7) -2_555 . -104_445 N
O1 Ca1 EU4 39.2712 -2_766 . 4_454 N
O1 Ca1 O1 97.73540(20) 101_455 . -104_445 N
O1 Ca1 EU4 39.2712 101_455 . 2_455 N
O1 Ca1 EU4 103.5706(8) 101_455 . 2_555 N
O1 Ca1 EU4 130.39540(10) 101_455 . 4_444 N
O1 Ca1 EU4 83.7686(6) 101_455 . 4_454 N
O1 Ca1 EU4 68.8015(8) 104_544 . 4_454 N
O1 Ca1 EU4 83.7686(6) -104_656 . 2_455 N
O1 Ca1 EU4 39.2712 -104_656 . 4_444 N
EU4 Ca1 EU4 85.3381(10) 2_455 . 2_555 N
EU4 Ca1 EU4 122.7271(6) 2_455 . 4_444 N
EU4 Ca1 EU4 122.7271(6) 2_455 . 4_454 N
EU4 Ca1 EU4 122.7271(6) 2_555 . 4_444 N
EU4 Ca1 EU4 122.7271(6) 2_555 . 4_454 N
EU4 Ca1 EU4 85.3381(10) 4_444 . 4_454 N
O1 W1 O1 106.9008(5) 1_555 . -4_555 N
Ca1 O1 Ca1 101.2526(5) 3_554 . 4_444 N
Ca1 O1 W1 122.1154(8) 3_554 . 1_555 N
Ca1 O1 EU4 0.0 3_554 . 3_554 N
Ca1 O1 EU4 101.2526(5) 3_554 . 4_444 N
Ca1 O1 W1 133.08730(30) 4_444 . 1_555 N
Ca1 O1 EU4 101.2526(5) 4_444 . 3_554 N
Ca1 O1 EU4 0.0 4_444 . 4_444 N
W1 O1 EU4 122.1154(8) 1_555 . 3_554 N
W1 O1 EU4 133.08730(30) 1_555 . 4_444 N
EU4 O1 EU4 101.2526(5) 3_554 . 4_444 N
Ca1 EU4 Ca1 85.3381(10) 2_455 . 2_555 N
Ca1 EU4 Ca1 122.7271(6) 2_455 . 4_444 N
Ca1 EU4 Ca1 122.7271(6) 2_455 . 4_454 N
Ca1 EU4 O1 100.7655(10) 2_455 . 2_455 N
Ca1 EU4 O1 103.5706(8) 2_455 . 3_555 N
Ca1 EU4 O1 39.4762(4) 2_455 . -1_556 N
Ca1 EU4 O1 130.39540(10) 2_455 . -2_555 N
Ca1 EU4 O1 39.2712 2_455 . 101_455 N
Ca1 EU4 O1 83.7686(6) 2_455 . -104_445 N
Ca1 EU4 EU4 0.0 2_455 . 2_455 N
Ca1 EU4 EU4 85.3381(10) 2_455 . 2_555 N
Ca1 EU4 EU4 122.7271(6) 2_455 . 4_444 N
Ca1 EU4 EU4 122.7271(6) 2_455 . 4_454 N
Ca1 EU4 Ca1 122.7271(6) 2_555 . 4_444 N
Ca1 EU4 Ca1 122.7271(6) 2_555 . 4_454 N
Ca1 EU4 O1 161.20880(20) 2_555 . 2_455 N
Ca1 EU4 O1 39.2712 2_555 . 3_555 N
Ca1 EU4 O1 68.8015(8) 2_555 . -1_556 N
Ca1 EU4 O1 83.7686(6) 2_555 . -2_555 N
Ca1 EU4 O1 103.5706(8) 2_555 . 101_455 N
Ca1 EU4 O1 130.39540(10) 2_555 . -104_445 N
Ca1 EU4 EU4 85.3381(10) 2_555 . 2_455 N
Ca1 EU4 EU4 0.0 2_555 . 2_555 N
Ca1 EU4 EU4 122.7271(6) 2_555 . 4_444 N
Ca1 EU4 EU4 122.7271(6) 2_555 . 4_454 N
Ca1 EU4 Ca1 85.3381(10) 4_444 . 4_454 N
Ca1 EU4 O1 68.8015(8) 4_444 . 2_455 N
Ca1 EU4 O1 83.7686(6) 4_444 . 3_555 N
Ca1 EU4 O1 100.7655(10) 4_444 . -1_556 N
Ca1 EU4 O1 103.5706(8) 4_444 . -2_555 N
Ca1 EU4 O1 130.39540(10) 4_444 . 101_455 N
Ca1 EU4 O1 39.2712 4_444 . -104_445 N
Ca1 EU4 EU4 122.7271(6) 4_444 . 2_455 N
Ca1 EU4 EU4 122.7271(6) 4_444 . 2_555 N
Ca1 EU4 EU4 0.0 4_444 . 4_444 N
Ca1 EU4 EU4 85.3381(10) 4_444 . 4_454 N
Ca1 EU4 O1 39.4762(4) 4_454 . 2_455 N
Ca1 EU4 O1 130.39540(10) 4_454 . 3_555 N
Ca1 EU4 O1 161.20880(20) 4_454 . -1_556 N
Ca1 EU4 O1 39.2712 4_454 . -2_555 N
Ca1 EU4 O1 83.7686(6) 4_454 . 101_455 N
Ca1 EU4 O1 68.8015(8) 4_454 . 104_333 N
Ca1 EU4 O1 103.5706(8) 4_454 . -104_445 N
Ca1 EU4 EU4 122.7271(6) 4_454 . 2_455 N
Ca1 EU4 EU4 122.7271(6) 4_454 . 2_555 N
Ca1 EU4 EU4 85.3381(10) 4_454 . 4_444 N
Ca1 EU4 EU4 0.0 4_454 . 4_454 N
O1 EU4 O1 150.33521(10) 2_455 . 3_555 N
O1 EU4 O1 126.4493(6) 2_455 . -1_556 N
O1 EU4 O1 78.7474(5) 2_455 . -2_555 N
O1 EU4 O1 72.3400(9) 2_455 . 101_455 N
O1 EU4 O1 68.25770(30) 2_455 . -104_445 N
O1 EU4 EU4 100.7655(10) 2_455 . 2_455 N
O1 EU4 EU4 161.20880(20) 2_455 . 2_555 N
O1 EU4 EU4 68.8015(8) 2_455 . 4_444 N
O1 EU4 EU4 39.4762(4) 2_455 . 4_454 N
O1 EU4 O1 68.25770(30) 3_555 . -1_556 N
O1 EU4 O1 97.73540(20) 3_555 . -2_555 N
O1 EU4 O1 136.9537(7) 3_555 . 101_455 N
O1 EU4 O1 97.73540(20) 3_555 . -104_445 N
O1 EU4 EU4 103.5706(8) 3_555 . 2_455 N
O1 EU4 EU4 39.2712 3_555 . 2_555 N
O1 EU4 EU4 83.7686(6) 3_555 . 4_444 N
O1 EU4 EU4 130.39540(10) 3_555 . 4_454 N
O1 EU4 O1 150.33521(10) -1_556 . -2_555 N
O1 EU4 O1 78.7474(5) -1_556 . 101_455 N
O1 EU4 O1 72.3400(9) -1_556 . -104_445 N
O1 EU4 EU4 39.4762(4) -1_556 . 2_455 N
O1 EU4 EU4 68.8015(8) -1_556 . 2_555 N
O1 EU4 EU4 100.7655(10) -1_556 . 4_444 N
O1 EU4 EU4 161.20880(20) -1_556 . 4_454 N
O1 EU4 O1 97.73540(20) -2_555 . 101_455 N
O1 EU4 O1 136.9537(7) -2_555 . -104_445 N
O1 EU4 EU4 39.2712 -2_766 . 4_454 N
O1 EU4 O1 97.73540(20) 101_455 . -104_445 N
O1 EU4 EU4 39.2712 101_455 . 2_455 N
O1 EU4 EU4 103.5706(8) 101_455 . 2_555 N
O1 EU4 EU4 130.39540(10) 101_455 . 4_444 N
O1 EU4 EU4 83.7686(6) 101_455 . 4_454 N
O1 EU4 EU4 83.7686(6) -104_656 . 2_455 N
O1 EU4 EU4 39.2712 -104_656 . 4_444 N
EU4 EU4 EU4 85.3381(10) 2_455 . 2_555 N
EU4 EU4 EU4 122.7271(6) 2_455 . 4_444 N
EU4 EU4 EU4 122.7271(6) 2_455 . 4_454 N
EU4 EU4 EU4 122.7271(6) 2_555 . 4_444 N
EU4 EU4 EU4 122.7271(6) 2_555 . 4_454 N
EU4 EU4 EU4 85.3381(10) 4_444 . 4_454 N

# Powder diffraction data for histogram  1
#==============================================================================
#9. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   Cu
_diffrn_source_target            Cu
_diffrn_source_type              Copper
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_detector                 scintillation
_diffrn_detector_type            scintillation
_pd_meas_scan_method             disp
_pd_meas_special_details         
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       Jade
_computing_data_reduction        Jade

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     Jade

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator  xx

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 10. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; ?
;

_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'

_pd_spec_shape                   ? # options are 'cylinder'
# 'flat_sheet' or 'irregular'


loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_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_source
Ca 3.959 0.000 0.000 15.6348 -0.0074 7.95180 0.60890 8.43720 10.3116 0.85370
25.9905 -14.875 International_Tables_Vol_C
W 4.0 0.000 0.000 29.4936 1.42755 19.3763 0.10462 13.0544 5.93667 5.06412
11.1972 1.01074 International_Tables_Vol_C
O 16.0 0.000 0.000 3.76936 15.0797 2.53342 6.30430 1.91579 40.3445 1.55094
0.31291 0.22789 International_Tables_Vol_C
Eu 0.042 0.000 0.000 24.6274 2.38790 19.0886 0.19420 13.7603 13.7546 2.92270
123.174 2.57450 International_Tables_Vol_C
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540500 1.000 CuK\a 1
1.544300 0.500 CuK\a 2
_refine_ls_R_factor_all          0.0548
_refine_ls_wR_factor_gt          0.0729
_refine_ls_R_factor_gt           0.0326
_refine_ls_R_Fsqd_factor         0.04681
_refine_ls_goodness_of_fit_ref   2.24

_pd_proc_ls_background_function  
;   GSAS Background function number 1 with 17 terms.
 Shifted Chebyshev function of 1st kind
      1:    216.571     2:   -89.1242     3:    30.3881     4:   -48.1585    
      5:    14.2991     6:   -14.3344     7:    12.5820     8:   -18.5511    
      9:    12.2435    10:   -7.32233    11:   0.212904    12:    17.7813    
     13:    2.69869    14:   -6.44819    15:    15.0557    16:    5.72997    
     17:    6.65659    
;

_exptl_absorpt_process_details   
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.30338        0.21029    
Correction is refined.
;
_exptl_absorpt_correction_T_min  0.56812
_exptl_absorpt_correction_T_max  0.98087

_pd_proc_ls_profile_function     
;
 CW Profile function number 4 with  17 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =    0.000 #2(GV)   =  193.145 #3(GW)   =    7.596
 #4(GP)   =    0.000 #5(LX)   =   18.595 #6(ptec) =   -13.90
 #7(trns) =     0.00 #8(shft) = -14.9578 #9(sfec) =     0.00
 #10(S/L) =   0.0111 #11(H/L) =   0.0209 #12(eta) =   0.7500
 #13(S400 ) =  8.8E-02 #14(S004 ) =  3.8E-02 #15(S220 ) =  3.2E-01
 #16(S202 ) =  4.1E-01 #17(S310 ) =  0.0E+00
 Peak tails are ignored  where the intensity is below 0.0003 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff          0.00030
_pd_proc_info_datetime           2014-10-03T18:12:29
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        10.0
_pd_meas_2theta_range_max        110.0
_pd_meas_2theta_range_inc        0.02
_pd_proc_2theta_range_min        10.0
_pd_proc_2theta_range_max        110.0
_pd_proc_2theta_range_inc        0.02

loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
481.0 0.002079 471.13498 471.12720
461.0 0.002169 468.48422 468.47668
414.0 0.002415 465.87952 465.87219
446.0 0.002242 463.31982 463.31287
469.0 0.002132 460.80499 460.79822
433.0 0.002309 458.33374 458.32730
447.0 0.002237 455.90591 455.89963
451.0 0.002217 453.52020 453.51425
445.0 0.002247 451.17645 451.17078
439.0 0.002278 448.87384 448.86835
456.0 0.002193 446.61166 446.60638
413.0 0.002421 444.38904 444.38400
407.0 0.002457 442.20575 442.20093
401.0 0.002494 440.06079 440.05621
431.0 0.002320 437.95380 437.94940
442.0 0.002262 435.88388 435.87970
415.0 0.002410 433.85071 433.84668
467.0 0.002141 431.85336 431.84958
416.0 0.002404 429.89154 429.88794
407.0 0.002457 427.96436 427.96097
432.0 0.002315 426.07153 426.06830
433.0 0.002309 424.21222 424.20911
409.0 0.002445 422.38599 422.38312
418.0 0.002392 420.59216 420.58948
457.0 0.002188 418.83041 418.82782
401.0 0.002494 417.09982 417.09747
447.0 0.002237 415.40018 415.39795
410.0 0.002439 413.73083 413.72879
402.0 0.002488 412.09122 412.08926
434.0 0.002304 410.48093 410.47910
418.0 0.002392 408.89920 408.89758
395.0 0.002532 407.34579 407.34427
401.0 0.002494 405.82010 405.81870
417.0 0.002398 404.32162 404.32034
413.0 0.002421 402.84979 402.84863
395.0 0.002532 401.40424 401.40326
379.0 0.002639 399.98450 399.98358
400.0 0.002500 398.59012 398.58926
402.0 0.002488 397.22037 397.21967
400.0 0.002500 395.87515 395.87454
376.0 0.002660 394.55377 394.55331
376.0 0.002660 393.25595 393.25558
418.0 0.002392 391.98108 391.98080
399.0 0.002506 390.72897 390.72873
393.0 0.002545 389.49893 389.49881
388.0 0.002577 388.29071 388.29065
414.0 0.002415 387.10376 387.10379
384.0 0.002604 385.93777 385.93790
403.0 0.002481 384.79236 384.79251
393.0 0.002545 383.66708 383.66733
412.0 0.002427 382.56146 382.56183
393.0 0.002545 381.47525 381.47568
407.0 0.002457 380.40805 380.40854
405.0 0.002469 379.35938 379.35995
394.0 0.002538 378.32895 378.32965
382.0 0.002618 377.31647 377.31714
396.0 0.002525 376.32147 376.32220
381.0 0.002625 375.34360 375.34439
400.0 0.002500 374.38257 374.38339
383.0 0.002611 373.43796 373.43878
376.0 0.002660 372.50943 372.51038
357.0 0.002801 371.59668 371.59772
363.0 0.002755 370.69949 370.70053
387.0 0.002584 369.81738 369.81845
372.0 0.002688 368.95001 368.95114
383.0 0.002611 368.09720 368.09836
361.0 0.002770 367.25851 367.25977
373.0 0.002681 366.43384 366.43506
378.0 0.002646 365.62271 365.62393
363.0 0.002755 364.82468 364.82602
356.0 0.002809 364.03979 364.04117
406.0 0.002463 363.26767 363.26898
380.0 0.002632 362.50790 362.50925
405.0 0.002469 361.76019 361.76160
374.0 0.002674 361.02441 361.02585
367.0 0.002725 360.30017 360.30170
374.0 0.002674 359.58737 359.58884
383.0 0.002611 358.88553 358.88708
376.0 0.002660 358.19461 358.19611
367.0 0.002725 357.51416 357.51572
363.0 0.002755 356.84412 356.84564
330.0 0.003030 356.18411 356.18561
376.0 0.002660 355.53381 355.53537
362.0 0.002762 354.89316 354.89478
350.0 0.002857 354.26193 354.26349
350.0 0.002857 353.63974 353.64136
365.0 0.002740 353.02646 353.02805
338.0 0.002959 352.42191 352.42349
350.0 0.002857 351.82574 351.82733
350.0 0.002857 351.23785 351.23944
364.0 0.002747 350.65799 350.65955
344.0 0.002907 350.08591 350.08749
351.0 0.002849 349.52145 349.52304
372.0 0.002688 348.96442 348.96603
347.0 0.002882 348.41455 348.41620
332.0 0.003012 347.87180 347.87341
332.0 0.003012 347.33594 347.33746
379.0 0.002639 346.80661 346.80814
328.0 0.003049 346.28369 346.28531
343.0 0.002915 345.76721 345.76874
366.0 0.002732 345.25671 345.25824
372.0 0.002688 344.75208 344.75369
313.0 0.003195 344.25342 344.25491
350.0 0.002857 343.76013 343.76166
355.0 0.002817 343.27240 343.27393
381.0 0.002625 342.78989 342.79138
353.0 0.002833 342.31250 342.31403
320.0 0.003125 341.84006 341.84149
344.0 0.002907 341.37238 341.37384
326.0 0.003067 340.90933 340.91080
353.0 0.002833 340.45084 340.45227
344.0 0.002907 339.99664 339.99808
344.0 0.002907 339.54666 339.54810
335.0 0.002985 339.10077 339.10217
346.0 0.002890 338.65884 338.66022
340.0 0.002941 338.22073 338.22205
336.0 0.002976 337.78619 337.78754
345.0 0.002899 337.35526 337.35654
305.0 0.003279 336.92764 336.92899
320.0 0.003125 336.50342 336.50470
365.0 0.002740 336.08237 336.08362
356.0 0.002809 335.66437 335.66553
341.0 0.002933 335.24924 335.25043
348.0 0.002874 334.83701 334.83813
326.0 0.003067 334.42737 334.42856
357.0 0.002801 334.02045 334.02155
329.0 0.003040 333.61591 333.61703
341.0 0.002933 333.21387 333.21497
336.0 0.002976 332.81403 332.81512
316.0 0.003165 332.41644 332.41748
346.0 0.002890 332.02087 332.02194
353.0 0.002833 331.62732 331.62839
366.0 0.002732 331.23566 331.23672
378.0 0.002646 330.84595 330.84689
351.0 0.002849 330.45786 330.45877
342.0 0.002924 330.07132 330.07227
323.0 0.003096 329.68646 329.68735
335.0 0.002985 329.30298 329.30386
341.0 0.002933 328.92090 328.92175
342.0 0.002924 328.54013 328.54099
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279.0 0.00358 160.39441 256.78659
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271.0 0.00369 160.55907 271.55484
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339.0 0.002950 160.81140 308.10013
342.0 0.002924 160.89700 326.35052
359.0 0.002786 160.98320 348.85007
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420.0 0.002381 161.15779 409.99283
437.0 0.002288 161.24615 450.34540
521.0 0.001919 161.33516 498.23877
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683.0 0.001464 163.56667 711.81891
616.0 0.001623 163.67139 641.19690
525.0 0.001905 163.77669 578.14850
495.0 0.002020 163.88264 522.92010
467.0 0.002141 163.98920 475.35287
486.0 0.002058 164.09634 435.00214
415.0 0.002410 164.20403 401.23706
377.0 0.002653 164.31242 373.32159
368.0 0.002717 164.42134 350.47958
338.0 0.002959 164.53090 331.94495
331.0 0.003021 164.64101 316.99789
355.0 0.002817 164.75172 304.98880
317.0 0.003155 164.86301 295.35117
311.0 0.003215 164.97490 287.60544
303.0 0.003300 165.08734 281.35675
263.0 0.00380 165.20035 276.28769
322.0 0.003106 165.31390 272.14804
308.0 0.003247 165.42807 268.74442
281.0 0.00356 165.54283 265.92944
325.0 0.003077 165.65805 263.59201
318.0 0.003145 165.77393 261.64859
263.0 0.00380 165.89026 260.03683
261.0 0.00383 166.00719 258.70959
256.0 0.00391 166.12466 257.63120
278.0 0.00360 166.24269 256.77417
293.0 0.003413 166.36124 256.11694
278.0 0.00360 166.48033 255.64247
270.0 0.00370 166.59995 255.33690
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290.0 0.003448 166.84076 255.18962
271.0 0.00369 166.96199 255.33118
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279.0 0.00358 167.32861 256.68918
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283.0 0.00353 167.69987 259.01938
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286.0 0.003497 167.94987 261.24310
280.0 0.00357 168.07556 262.50092
285.0 0.00351 168.20181 263.88153
293.0 0.003413 168.32851 265.38763
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305.0 0.003279 168.58336 268.78992
320.0 0.003125 168.71149 270.69504
253.0 0.00395 168.84010 272.74359
267.0 0.00375 168.96918 274.94202
299.0 0.003344 169.09869 277.29791
287.0 0.003484 169.22868 279.81985
279.0 0.00358 169.35912 282.51746
297.0 0.003367 169.49002 285.40179
292.0 0.003425 169.62134 288.48508
273.0 0.00366 169.75314 291.78113
328.0 0.003049 169.88535 295.30554
306.0 0.003268 170.01801 299.07578
312.0 0.003205 170.15115 303.11160
323.0 0.003096 170.28462 307.43518
329.0 0.003040 170.41862 312.07236
312.0 0.003205 170.55298 317.05209
314.0 0.003185 170.68779 322.40851
356.0 0.002809 170.82303 328.18115
354.0 0.002825 170.95862 334.41730
329.0 0.003040 171.09465 341.17361
344.0 0.002907 171.23109 348.51941
381.0 0.002625 171.36790 356.54013
375.0 0.002667 171.50514 365.34314
399.0 0.002506 171.64278 375.06308
395.0 0.002532 171.78079 385.87100
442.0 0.002262 171.91917 397.98294
416.0 0.002404 172.05798 411.67252
434.0 0.002304 172.19720 427.28241
467.0 0.002141 172.33673 445.23871
481.0 0.002079 172.47664 466.06406
512.0 0.001953 172.61687 490.38983
562.0 0.001779 172.75755 518.96539
550.0 0.001818 172.89851 552.66144
652.0 0.001534 173.03992 592.46753
655.0 0.001527 173.18164 639.47876
727.0 0.001376 173.32367 694.87274
722.0 0.001385 173.46611 759.87164
847.0 0.001181 173.60883 835.69244
834.0 0.001199 173.75194 923.48328
975.0 0.001026 173.89539 1024.24402
1054.0 0.000949 174.03911 1138.73535
1186.0 0.000843 174.18323 1267.36975
1322.0 0.000756 174.32765 1410.08240
1483.0 0.000674 174.47237 1566.13452
1615.0 0.000619 174.61743 1734.08081
1766.0 0.000566 174.76277 1911.29492
2008.0 0.000498 174.90845 2093.87549
2268.0 0.000441 175.05443 2276.39722
2462.0 0.000406 175.20070 2451.84717
2679.0 0.000373 175.34731 2612.01733
2846.0 0.000351 175.49414 2748.20142
3066.0 0.0003262 175.64130 2852.54077
3122.0 0.0003203 175.78873 2919.37695
3108.0 0.0003218 175.93646 2946.12305
3095.0 0.0003231 176.08446 2933.24878
3062.0 0.0003266 176.23271 2883.47827
2922.0 0.0003422 176.38126 2800.77588
2823.0 0.000354 176.53011 2689.69116
2567.0 0.000390 176.67920 2555.21460
2391.0 0.000418 176.82854 2402.86792
2300.0 0.000435 176.97812 2238.64038
2011.0 0.000497 177.12798 2068.63599
1777.0 0.000563 177.27806 1898.54529
1647.0 0.000607 177.42839 1733.19763
1465.0 0.000683 177.57898 1576.31372
1304.0 0.000767 177.72978 1430.48608
1203.0 0.000831 177.88084 1297.29456
1110.0 0.000901 178.03218 1177.48682
945.0 0.001058 178.18367 1071.16772
924.0 0.001082 178.33540 977.96405
815.0 0.001227 178.48735 897.16565
785.0 0.001274 178.63950 827.83905
748.0 0.001337 178.79187 768.92023
716.0 0.001397 178.94446 719.28760
707.0 0.001414 179.09726 677.81958
636.0 0.001572 179.25021 643.43878
648.0 0.001543 179.40341 615.14221
591.0 0.001692 179.55681 592.02277
572.0 0.001748 179.71036 573.27856
600.0 0.001667 179.86412 558.21741
560.0 0.001786 180.01799 546.25287
545.0 0.001835 180.17207 536.89801
530.0 0.001887 180.32639 529.75616
575.0 0.001739 180.48082 524.50861
530.0 0.001887 180.63544 520.90436
528.0 0.001894 180.79021 518.74921
541.0 0.001848 180.94514 517.89545
497.0 0.002012 181.10023 519.16656
513.0 0.001949 181.25545 520.62317
590.0 0.001695 181.41081 523.14050
546.0 0.001832 181.56636 526.68628
526.0 0.001901 181.72200 531.24530
537.0 0.001862 181.87779 536.81726
564.0 0.001773 182.03372 543.41528
563.0 0.001776 182.18976 551.52899
578.0 0.001730 182.34596 560.26923
656.0 0.001524 182.50221 570.14807
538.0 0.001859 182.65863 581.22852
642.0 0.001558 182.81516 593.58899
674.0 0.001484 182.97177 607.32507
606.0 0.001650 183.12852 622.55432
620.0 0.001613 183.28537 639.42072
641.0 0.001560 183.44228 658.10236
693.0 0.001443 183.59930 678.82111
695.0 0.001439 183.75644 701.85657
790.0 0.001266 183.91360 727.56281
833.0 0.001200 184.07092 756.39081
826.0 0.001211 184.22824 788.91656
912.0 0.001096 184.38571 825.87427
966.0 0.001035 184.54321 868.19586
1017.0 0.000983 184.70079 917.05579
979.0 0.001021 184.85841 973.91669
1137.0 0.000880 185.01611 1040.57751
1153.0 0.000867 185.17384 1119.21570
1267.0 0.000789 185.33163 1212.41785
1359.0 0.000736 185.48949 1323.19458
1494.0 0.000669 185.64737 1454.97021
1711.0 0.000584 185.80531 1611.53906
1788.0 0.000559 185.96327 1796.98315
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2195.0 0.000456 186.27931 2271.84253
2370.0 0.000422 186.43732 2569.08960
2676.0 0.000374 186.59540 2911.16504
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3370.0 0.0002967 186.91161 3739.31030
3813.0 0.0002623 187.06970 4226.76318
4356.0 0.0002296 187.22784 4760.88086
4931.0 0.0002028 187.38596 5336.73145
5541.0 0.0001805 187.54407 5946.12451
6333.0 0.0001579 187.70218 6576.03223
7103.0 0.0001408 187.86028 7209.03516
7997.0 0.0001250 188.01837 7822.29688
8690.0 0.0001151 188.17647 8388.54004
9655.0 0.0001036 188.33453 8878.40332
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10632.0 0.0000941 188.65059 9525.55469
10590.0 0.0000944 188.80856 9650.76758
10625.0 0.0000941 188.96646 9639.51855
9972.0 0.0001003 189.12437 9499.57227
9935.0 0.0001007 189.28226 9243.44141
9260.0 0.0001080 189.44006 8885.65820
8698.0 0.0001150 189.59781 8441.89063
8017.0 0.0001247 189.75554 7929.32715
7330.0 0.0001364 189.91318 7367.02148
6810.0 0.0001468 190.07082 6775.24951
5898.0 0.0001695 190.22836 6173.94092
5234.0 0.0001911 190.38576 5579.90088
4520.0 0.0002212 190.54318 5009.76465
4042.0 0.0002474 190.70047 4473.24512
3542.0 0.0002823 190.85773 3977.48193
3211.0 0.0003114 191.01486 3526.48242
2851.0 0.000351 191.17191 3121.09888
2582.0 0.000387 191.32892 2762.20142
2224.0 0.000450 191.48579 2447.30322
2065.0 0.000484 191.64259 2173.59033
1832.0 0.000546 191.79926 1937.61646
1560.0 0.000641 191.95580 1735.52905
1555.0 0.000643 192.11229 1563.54138
1459.0 0.000685 192.26863 1417.73877
1265.0 0.000791 192.42488 1294.45715
1271.0 0.000787 192.58102 1190.31641
1199.0 0.000834 192.73703 1102.27319
1085.0 0.000922 192.89291 1027.65125
1059.0 0.000944 193.04863 964.14270
993.0 0.001007 193.20425 909.79327
902.0 0.001109 193.35973 862.97571
797.0 0.001255 193.51505 822.35327
839.0 0.001192 193.67024 786.84131
820.0 0.001220 193.82527 755.56873
735.0 0.001361 193.98018 727.84076
711.0 0.001406 194.13490 703.10583
718.0 0.001393 194.28947 680.92633
700.0 0.001429 194.44389 660.95526
648.0 0.001543 194.59811 642.91559
655.0 0.001527 194.75221 626.58435
643.0 0.001555 194.90610 611.78088
570.0 0.001754 195.05988 598.35693
623.0 0.001605 195.21339 586.18964
583.0 0.001715 195.36678 575.17596
602.0 0.001661 195.51994 565.22894
560.0 0.001786 195.67288 556.27448
545.0 0.001835 195.82574 548.24957
577.0 0.001733 195.97833 541.10004
527.0 0.001898 196.13074 534.78040
545.0 0.001835 196.28290 529.25153
531.0 0.001883 196.43489 524.48120
593.0 0.001686 196.58670 520.44269
528.0 0.001894 196.73825 517.11517
531.0 0.001883 196.88956 514.48291
494.0 0.002024 197.04068 512.53491
522.0 0.001916 197.19160 511.26535
522.0 0.001916 197.34229 510.67355
552.0 0.001812 197.49274 510.76364
477.0 0.002096 197.64293 511.54477
530.0 0.001887 197.79291 513.03192
495.0 0.002020 197.94261 515.24597
533.0 0.001876 198.09206 518.21460
563.0 0.001776 198.24129 521.97339
562.0 0.001779 198.39026 526.56641
541.0 0.001848 198.53896 532.04913
514.0 0.001946 198.68745 540.08923
514.0 0.001946 198.83568 547.58099
559.0 0.001789 198.98363 556.22266
580.0 0.001724 199.13130 566.14679
535.0 0.001869 199.27864 577.51923
598.0 0.001672 199.42578 590.54767
572.0 0.001748 199.57259 605.49194
638.0 0.001567 199.71912 622.67639
660.0 0.001515 199.86543 643.29987
697.0 0.001435 200.01140 666.38361
696.0 0.001437 200.15710 693.09149
737.0 0.001357 200.30249 724.26630
803.0 0.001245 200.44763 760.77051
796.0 0.001256 200.59238 803.61212
814.0 0.001229 200.73688 853.94812
892.0 0.001121 200.88107 913.08014
966.0 0.001035 201.02495 982.44104
983.0 0.001017 201.16849 1063.62732
1092.0 0.000916 201.31177 1158.12622
1170.0 0.000855 201.45471 1267.61450
1312.0 0.000762 201.59723 1393.65393
1394.0 0.000717 201.73950 1537.67029
1574.0 0.000635 201.88142 1700.84985
1673.0 0.000598 202.02304 1884.01917
1894.0 0.000528 202.16432 2087.50000
2193.0 0.000456 202.30524 2310.92676
2423.0 0.000413 202.44586 2553.01367
2573.0 0.000389 202.58606 2811.27417
2967.0 0.0003370 202.72597 3081.67627
3293.0 0.0003037 202.86552 3358.30273
3514.0 0.0002846 203.00468 3633.09595
3912.0 0.0002556 203.14351 3895.89014
4172.0 0.0002397 203.28198 4134.93359
4460.0 0.0002242 203.42006 4338.07715
4680.0 0.0002137 203.55779 4494.48486
4895.0 0.0002043 203.69514 4596.39941
4809.0 0.0002079 203.83215 4640.26514
4818.0 0.0002076 203.96877 4626.69873
4801.0 0.0002083 204.10495 4559.41992
4725.0 0.0002116 204.24083 4443.82959
4409.0 0.0002268 204.37625 4285.95508
4131.0 0.0002421 204.51137 4092.14355
3851.0 0.0002597 204.64606 3869.23999
3634.0 0.0002752 204.78033 3624.79565
3422.0 0.0002922 204.91423 3367.52100
3043.0 0.0003286 205.04768 3104.24097
2799.0 0.000357 205.18074 2842.97583
2447.0 0.000409 205.31346 2589.90112
2246.0 0.000445 205.44569 2349.72168
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333.0 0.003003 219.34790 322.26123
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341.0 0.002933 219.43375 330.20941
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353.0 0.002833 219.55725 347.03561
360.0 0.002778 219.59702 354.51892
364.0 0.002747 219.63609 363.25043
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406.0 0.002463 219.71214 385.38208
457.0 0.002188 219.74911 399.29602
385.0 0.002597 219.78542 415.47290
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476.0 0.002101 219.85582 455.70352
483.0 0.002070 219.88998 480.25171
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621.0 0.001610 219.98827 573.57007
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841.0 0.001189 220.48077 795.93024
798.0 0.001253 220.49796 756.85522
722.0 0.001385 220.51448 718.16638
709.0 0.001410 220.53021 680.86627
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529.0 0.001890 220.58615 557.75208
552.0 0.001812 220.59837 534.80560
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563.0 0.001776 220.68781 543.50079
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1082.0 0.000924 220.60451 1122.95483
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1404.0 0.000712 220.56709 1563.10291
1567.0 0.000638 220.55324 1753.32532
1705.0 0.000587 220.53870 1966.47449
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3262.0 0.0003066 220.07384 3366.59497
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963.0 0.001038 219.67387 985.85583
836.0 0.001196 219.63620 901.49390
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771.0 0.001297 219.55894 769.26208
760.0 0.001316 219.51930 718.15576
701.0 0.001427 219.47900 675.09406
675.0 0.001481 219.43811 638.78821
696.0 0.001437 219.39645 608.10864
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575.0 0.001739 219.31133 559.88727
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543.0 0.001842 219.17874 510.04572
542.0 0.001845 219.13327 497.47943
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504.0 0.001984 218.94485 459.89252
464.0 0.002155 218.89619 452.83350
434.0 0.002304 218.84685 446.48907
429.0 0.002331 218.79689 440.78613
431.0 0.002320 218.74631 435.66516
459.0 0.002179 218.69508 431.07733
435.0 0.002299 218.64325 426.98218
413.0 0.002421 218.59073 423.34595
428.0 0.002336 218.53761 420.14017
444.0 0.002252 218.48393 415.32956
393.0 0.002545 218.42955 412.92651
449.0 0.002227 218.37457 410.89301
433.0 0.002309 218.31898 409.21545
403.0 0.002481 218.26277 407.88260
414.0 0.002415 218.20593 406.88626
404.0 0.002475 218.14850 405.21735
433.0 0.002309 218.09044 404.88321
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436.0 0.002294 217.97250 405.19284
402.0 0.002488 217.91263 405.84186
441.0 0.002268 217.85211 406.82837
401.0 0.002494 217.79103 408.16241
428.0 0.002336 217.72934 409.85748
415.0 0.002410 217.66705 411.93204
435.0 0.002299 217.60419 414.40930
410.0 0.002439 217.54068 417.31946
426.0 0.002347 217.47662 420.70084
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456.0 0.002193 217.28082 434.22565
445.0 0.002247 217.21440 440.12256
420.0 0.002381 217.14740 446.89627
443.0 0.002257 217.07980 454.69669
488.0 0.002049 217.01161 463.70737
523.0 0.001912 216.94287 474.15158
525.0 0.001905 216.87354 486.29681
481.0 0.002079 216.80359 500.45966
544.0 0.001838 216.73314 517.00903
555.0 0.001802 216.66214 536.36804
570.0 0.001754 216.59047 559.01276
603.0 0.001658 216.51831 585.46777
615.0 0.001626 216.44559 616.30017
638.0 0.001567 216.37230 652.10474
709.0 0.001410 216.29839 693.49011
643.0 0.001555 216.22400 741.05536
754.0 0.001326 216.14897 795.36499
844.0 0.001185 216.07346 856.91870
917.0 0.001091 215.99742 926.11487
935.0 0.001070 215.92079 1003.21301
1019.0 0.000981 215.84363 1088.28528
1080.0 0.000926 215.76590 1181.16589
1224.0 0.000817 215.68765 1281.38599
1330.0 0.000752 215.60889 1388.09937
1421.0 0.000704 215.52954 1499.99268
1540.0 0.000649 215.44969 1615.19373
1729.0 0.000578 215.36929 1731.18799
1909.0 0.000524 215.28833 1844.79138
1990.0 0.000503 215.20695 1952.21875
2123.0 0.000471 215.12497 2049.31445
2163.0 0.000462 215.04248 2131.96387
2295.0 0.000436 214.95940 2196.62280
2409.0 0.000415 214.87592 2240.82935
2354.0 0.000425 214.79185 2263.51025
2369.0 0.000422 214.70734 2264.94702
2332.0 0.000429 214.62224 2246.43872
2278.0 0.000439 214.53664 2209.82715
2130.0 0.000469 214.45059 2157.09692
2157.0 0.000464 214.36401 2090.19629
2114.0 0.000473 214.27692 2011.08154
1990.0 0.000503 214.18932 1921.85925
1894.0 0.000528 214.10124 1824.90051
1706.0 0.000586 214.01270 1722.82202
1632.0 0.000613 213.92361 1618.33716
1483.0 0.000674 213.83409 1514.04004
1302.0 0.000768 213.74403 1412.21777
1211.0 0.000826 213.65353 1314.73108
1192.0 0.000839 213.56255 1222.97327
1135.0 0.000881 213.47107 1138.00903
1031.0 0.000970 213.37914 1060.17383
984.0 0.001016 213.28671 989.82703
951.0 0.001052 213.19383 926.96454
867.0 0.001153 213.10052 871.39362
795.0 0.001258 213.00670 822.78351
758.0 0.001319 212.91240 780.70850
751.0 0.001332 212.81767 744.68298
726.0 0.001377 212.72246 714.18866
726.0 0.001377 212.62683 688.75684
690.0 0.001449 212.53075 667.75824
676.0 0.001479 212.43423 650.75732
696.0 0.001437 212.33727 637.29614
647.0 0.001546 212.23981 626.95978
659.0 0.001517 212.14197 619.37799
604.0 0.001656 212.04366 614.22888
727.0 0.001376 211.94492 611.23816
694.0 0.001441 211.84578 610.17719
660.0 0.001515 211.74617 610.86090
738.0 0.001355 211.64613 613.14478
677.0 0.001477 211.54576 616.92065
650.0 0.001538 211.44492 622.11371
714.0 0.001401 211.34361 628.67993
704.0 0.001420 211.24193 636.60352
720.0 0.001389 211.13982 645.89569
714.0 0.001401 211.03731 656.59369
726.0 0.001377 210.93442 668.76270
853.0 0.001172 210.83110 682.49664
806.0 0.001241 210.72740 697.92328
811.0 0.001233 210.62331 715.20990
867.0 0.001153 210.51883 734.56995
864.0 0.001157 210.41391 756.27454
913.0 0.001095 210.30865 780.66467
866.0 0.001155 210.20300 808.16541
965.0 0.001036 210.09694 839.30475
1003.0 0.000997 209.99049 874.73206
1062.0 0.000942 209.88374 915.23914
1083.0 0.000923 209.77661 961.78101
1195.0 0.000837 209.66907 1015.49658
1223.0 0.000818 209.56117 1077.72351
1325.0 0.000755 209.45291 1150.01196
1329.0 0.000752 209.34428 1234.12695
1473.0 0.000679 209.23532 1332.04163
1579.0 0.000633 209.12598 1445.91772
1746.0 0.000573 209.01628 1578.06982
1934.0 0.000517 208.90634 1730.91516
2026.0 0.000494 208.79593 1906.90100
2202.0 0.000454 208.68523 2108.41846
2352.0 0.000425 208.57419 2337.69482
2566.0 0.000390 208.46277 2596.66675
2804.0 0.000357 208.35107 2886.83545
3088.0 0.0003238 208.23900 3209.09009
3381.0 0.0002958 208.12663 3563.51001
3850.0 0.0002597 208.01396 3949.11206
4204.0 0.0002379 207.90097 4363.54688
4565.0 0.0002191 207.78764 4802.73633
5165.0 0.0001936 207.67401 5260.44336
5567.0 0.0001796 207.56009 5727.88428
6118.0 0.0001635 207.44582 6193.43848
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7119.0 0.0001405 207.21645 7059.37012
7430.0 0.0001346 207.10129 7426.27295
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8249.0 0.0001212 206.87009 7952.62256
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8066.0 0.0001240 206.40434 8035.88086
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7521.0 0.0001330 206.16978 7656.82227
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6251.0 0.0001600 205.69756 6317.75488
5710.0 0.0001751 205.57887 5907.78174
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4826.0 0.0002072 205.34070 5068.27637
4432.0 0.0002256 205.22128 4657.51855
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3752.0 0.0002665 204.98169 3888.10059
3320.0 0.0003012 204.86154 3537.84424
3054.0 0.0003274 204.74117 3213.28345
2818.0 0.000355 204.62054 2915.40942
2624.0 0.000381 204.49973 2644.38354
2444.0 0.000409 204.37868 2399.72461
2245.0 0.000445 204.25740 2180.47876
2062.0 0.000485 204.13591 1985.32910
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1488.0 0.000672 203.64795 1411.73450
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266.0 0.00376 176.46677 267.31271
253.0 0.00395 176.37572 271.97772
249.0 0.00402 176.28041 276.82553
292.0 0.003425 176.18076 281.83551
280.0 0.00357 176.07681 286.97989
291.0 0.003436 175.96848 292.22424
291.0 0.003436 175.85576 297.52646
304.0 0.003289 175.73854 302.83566
286.0 0.003497 175.61690 308.09381
308.0 0.003247 175.49068 313.23505
301.0 0.003322 175.35994 318.18924
332.0 0.003012 175.22464 322.88318
383.0 0.002611 175.08463 327.24600
304.0 0.003289 174.94002 331.21375
321.0 0.003115 174.79068 334.73392
313.0 0.003195 174.63663 337.77164
333.0 0.003003 174.47780 340.31122
304.0 0.003289 174.31419 342.36017
366.0 0.002732 174.14571 343.94681
340.0 0.002941 173.97243 345.11850
337.0 0.002967 173.79431 345.93637
330.0 0.003030 173.61113 346.47089
318.0 0.003145 173.42313 346.79538
316.0 0.003165 173.23001 346.98132
324.0 0.003086 173.03198 347.09332
318.0 0.003145 172.82886 347.18719
324.0 0.003086 172.62071 347.30716
284.0 0.00352 172.40750 347.48682
322.0 0.003106 172.18907 347.74811
320.0 0.003125 171.96555 348.10358
322.0 0.003106 171.73685 348.55975
350.0 0.002857 171.50298 349.11832
334.0 0.002994 171.26376 349.78061
328.0 0.003049 171.01944 350.55057
300.0 0.003333 170.76974 351.43671
334.0 0.002994 170.51482 352.42548
337.0 0.002967 170.25462 353.59860
318.0 0.003145 169.98897 354.95685
348.0 0.002874 169.71806 356.53577
335.0 0.002985 169.44170 358.37375
321.0 0.003115 169.16002 360.51053
339.0 0.002950 168.87282 362.98331
326.0 0.003067 168.58032 365.82590
339.0 0.002950 168.28223 369.06537
332.0 0.003012 167.97882 372.72296
315.0 0.003175 167.66992 376.81104
340.0 0.002941 167.35550 381.33365
352.0 0.002841 167.03563 386.28610
358.0 0.002793 166.71013 391.65427
335.0 0.002985 166.37924 397.40067
352.0 0.002841 166.04269 403.52139
349.0 0.002865 165.70078 409.95914
381.0 0.002625 165.35327 416.66080
344.0 0.002907 165.00008 423.56207
375.0 0.002667 164.64153 430.58972
363.0 0.002755 164.27725 437.65952
372.0 0.002688 163.90749 444.67847
364.0 0.002747 163.53210 451.54565
400.0 0.002500 163.15128 458.15601
416.0 0.002404 162.76472 464.40070
415.0 0.002410 162.37273 470.17456
399.0 0.002506 161.97522 475.37653
402.0 0.002488 161.57198 479.91751
396.0 0.002525 161.16338 483.72314
419.0 0.002387 160.74908 486.73691
405.0 0.002469 160.32936 488.92477
387.0 0.002584 159.90402 490.27341
384.0 0.002604 159.47328 490.79257
417.0 0.002398 159.03693 490.51031
378.0 0.002646 158.59521 489.47089
383.0 0.002611 158.14804 487.72995
429.0 0.002331 157.69527 485.34888
397.0 0.002519 157.23718 482.19830
389.0 0.002571 156.77356 478.72559
413.0 0.002421 156.30469 474.79236
378.0 0.002646 155.83026 470.44461
378.0 0.002646 155.35068 465.71951
372.0 0.002688 154.86578 460.64481
348.0 0.002874 154.37546 455.23959
369.0 0.002710 153.88000 449.31989
402.0 0.002488 153.37914 443.28912
374.0 0.002674 152.87326 436.95737
357.0 0.002801 152.36206 430.33374
332.0 0.003012 151.84592 423.43204
351.0 0.002849 151.32446 416.27130
354.0 0.002825 150.79813 408.87772
383.0 0.002611 150.26689 401.28491
377.0 0.002653 149.73044 393.53287
315.0 0.003175 149.18930 385.66769
339.0 0.002950 148.64301 377.73856
361.0 0.002770 148.09222 369.79770
334.0 0.002994 147.53641 361.89630
334.0 0.002994 146.97614 354.08490
329.0 0.003040 146.41095 346.40991
357.0 0.002801 145.84142 338.91568
308.0 0.003247 145.26736 331.64001
344.0 0.002907 144.68855 324.61722
304.0 0.003289 144.10565 317.87646
304.0 0.003289 143.51813 311.44156
308.0 0.003247 142.92661 305.33340
313.0 0.003195 142.33063 299.56766
324.0 0.003086 141.73076 294.15796
280.0 0.00357 141.12691 289.11438
321.0 0.003115 140.51881 284.44446
286.0 0.003497 139.90710 280.15482
270.0 0.00370 139.29135 276.24899
291.0 0.003436 138.67215 272.73108
304.0 0.003289 138.04907 269.60248
281.0 0.00356 137.42268 266.86600
295.0 0.003390 136.79263 264.52167
310.0 0.003226 136.15950 262.57129
282.0 0.00355 135.52310 261.01538
305.0 0.003279 134.88341 259.85428
294.0 0.003401 134.24094 259.08957
314.0 0.003185 133.59526 258.72116
306.0 0.003268 132.94704 258.75089
288.0 0.003472 132.29591 259.17917
299.0 0.003344 131.64244 260.00729
298.0 0.003356 130.98625 261.23642
334.0 0.002994 130.32802 262.86749
281.0 0.00356 129.66757 264.90146
307.0 0.003257 129.00485 267.33813
318.0 0.003145 128.34042 270.17850
331.0 0.003021 127.67395 273.42075
325.0 0.003077 127.00609 277.06342
339.0 0.002950 126.33643 281.10336
285.0 0.00351 125.66570 285.53568
302.0 0.003311 124.99377 290.35376
300.0 0.003333 124.32046 295.54813
350.0 0.002857 123.64658 301.10687
344.0 0.002907 122.97167 307.01428
357.0 0.002801 122.29640 313.25198
366.0 0.002732 121.62053 319.79608
352.0 0.002841 120.94466 326.61966
372.0 0.002688 120.26845 333.69077
386.0 0.002591 119.59263 340.97363
370.0 0.002703 118.91714 348.42801
388.0 0.002577 118.24187 356.01019
359.0 0.002786 117.56753 363.67456
374.0 0.002674 116.89380 371.37244
390.0 0.002564 116.22144 379.05579
393.0 0.002545 115.55005 386.67599
387.0 0.002584 114.88043 394.18640
390.0 0.002564 114.21227 401.54147
411.0 0.002433 113.54626 408.69852
415.0 0.002410 112.88237 415.61572
447.0 0.002237 112.22064 422.25226
452.0 0.002212 111.56168 428.56741
428.0 0.002336 110.90536 434.51877
451.0 0.002217 110.25233 440.06259
454.0 0.002203 109.60230 445.15182
465.0 0.002151 108.95614 449.73843
456.0 0.002193 108.31374 453.77298
422.0 0.002370 107.67517 457.20712
444.0 0.002252 107.04118 459.99908
495.0 0.002020 106.41151 462.11230
436.0 0.002294 105.78696 463.52362
427.0 0.002342 105.16730 464.22244
481.0 0.002079 104.55331 464.21545
449.0 0.002227 103.94478 463.52512
455.0 0.002198 103.34246 462.19052
468.0 0.002137 102.74644 460.26541
409.0 0.002445 102.15679 457.81464
416.0 0.002404 101.57427 454.91193
466.0 0.002146 100.99876 451.63486
434.0 0.002304 100.43099 448.06250
471.0 0.002123 99.87087 444.27017
469.0 0.002132 99.31917 440.32901
444.0 0.002252 98.77576 436.30148
444.0 0.002252 98.24143 432.24249
451.0 0.002217 97.71630 428.19708
448.0 0.002232 97.20060 424.20160
415.0 0.002410 96.69495 420.28531
407.0 0.002457 96.19940 416.47086
420.0 0.002381 95.71473 412.77704
420.0 0.002381 95.24092 409.22018
434.0 0.002304 94.77872 405.81659
437.0 0.002288 94.32829 402.58249
398.0 0.002513 93.88990 399.53531
411.0 0.002433 93.46433 396.69357
403.0 0.002481 93.05158 394.07562
426.0 0.002347 92.65246 391.69849
418.0 0.002392 92.26702 389.57520
407.0 0.002457 91.89604 387.71417
407.0 0.002457 91.53962 386.11584
434.0 0.002304 91.19849 384.77344
440.0 0.002273 90.87302 383.66998
397.0 0.002519 90.56345 382.78040
385.0 0.002597 90.27055 382.07266
398.0 0.002513 89.99458 381.50900
418.0 0.002392 89.73615 381.05087
386.0 0.002591 89.49563 380.66113
395.0 0.002532 89.27365 380.30777
409.0 0.002445 89.07056 379.96756
402.0 0.002488 88.88702 379.62671
403.0 0.002481 88.72347 379.28192
436.0 0.002294 88.58036 378.93866
379.0 0.002639 88.45837 378.60831
411.0 0.002433 88.35792 378.30582
392.0 0.002551 88.27960 378.04465
397.0 0.002519 88.22399 377.83475
412.0 0.002427 88.19163 377.68057
410.0 0.002439 88.18310 377.57846
378.0 0.002646 88.19897 377.51837
398.0 0.002513 88.23984 377.48328
406.0 0.002463 88.30628 377.45215
413.0 0.002421 88.39892 377.40152
399.0 0.002506 88.51839 377.30884
429.0 0.002331 88.66530 377.15515
417.0 0.002398 88.84032 376.92688
407.0 0.002457 89.04393 376.61914
395.0 0.002532 89.27695 376.23560
359.0 0.002786 89.54005 375.78989
381.0 0.002625 89.83376 375.30478
365.0 0.002740 90.15894 374.81042
393.0 0.002545 90.51608 374.34344
373.0 0.002681 90.90609 373.94247
375.0 0.002667 91.32941 373.64642
401.0 0.002494 91.78706 373.49179
358.0 0.002793 92.27948 373.50815
373.0 0.002681 92.80749 373.71869
390.0 0.002564 93.37213 374.13730
383.0 0.002611 93.97367 374.76779
396.0 0.002525 94.61336 375.60547
414.0 0.002415 95.29152 376.63498
379.0 0.002639 96.00940 377.83502
380.0 0.002632 96.76731 379.17572
418.0 0.002392 97.56628 380.62369
382.0 0.002618 98.40748 382.14221
375.0 0.002667 99.29107 383.69305
381.0 0.002625 100.21859 385.24051
395.0 0.002532 101.19023 386.75208
391.0 0.002558 102.20753 388.20239
411.0 0.002433 103.27058 389.57471
397.0 0.002519 104.38113 390.86426
430.0 0.002326 105.53921 392.07864
369.0 0.002710 106.74616 393.24033
382.0 0.002618 108.00339 394.38547
405.0 0.002469 109.31082 395.56122
434.0 0.002304 110.67047 396.82651
378.0 0.002646 112.08223 398.24564
395.0 0.002532 113.54819 399.88797
392.0 0.002551 115.06811 401.82117
387.0 0.002584 116.64422 404.11185
400.0 0.002500 118.27634 406.81903
387.0 0.002584 119.96603 409.99518
417.0 0.002398 121.71508 413.68469
421.0 0.002375 123.52311 417.92023
389.0 0.002571 125.39264 422.72775
444.0 0.002252 127.32322 428.12222
419.0 0.002387 129.31757 434.11353
406.0 0.002463 131.37509 440.70279
439.0 0.002278 133.49773 447.88870
416.0 0.002404 135.68750 455.66757
413.0 0.002421 137.94382 464.03278
391.0 0.002558 140.26958 472.98035
436.0 0.002294 142.66415 482.50430
433.0 0.002309 145.13062 492.60275
437.0 0.002288 147.66823 503.27078
457.0 0.002188 150.28012 514.50549
448.0 . . .
_pd_meas_number_of_points        5001
_pd_proc_number_of_points        5001
_reflns_number_total             204
_reflns_limit_h_min              0
_reflns_limit_h_max              5
_reflns_limit_k_min              0
_reflns_limit_k_max              5
_reflns_limit_l_min              0
_reflns_limit_l_max              12
_reflns_d_resolution_high        0.944
_reflns_d_resolution_low         4.765
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
####################################################################### 
# 
# 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_2%EU_publ
_database_code_depnum_ccdc_archive 'CCDC 1032999'
_audit_update_record             
;
2014-12-23 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

_pd_block_id                     2014-08-13T14:43|2%EU|Icamira|Rigaku

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2014-08-13T14:43

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details          
; ?
;
_pd_proc_ls_special_details      
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_constraints    ?

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate               1
_pd_prep_pressure                100
_pd_prep_temperature             298
_pd_char_colour                  white
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     16
_refine_ls_goodness_of_fit_all   2.34
_refine_ls_number_restraints     0
_refine_ls_matrix_type           full
#==============================================================================
# 7.CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     irregular
_chemical_name_systematic        xx
_chemical_name_common            'Calcium europium tungstate'
_chemical_formula_moiety         'Ca0.98 Eu0.02 O4 W'
_chemical_formula_structural     'Ca0.98 Eu0.02 O4 W'
_chemical_formula_analytical     'Ca0.98 Eu0.02 O4 W'
_chemical_melting_point          1889
_chemical_compound_source        Scheelite
_symmetry_space_group_name_Hall  -I4ad
_exptl_crystal_F_000             276
_exptl_crystal_density_diffrn    6.12
_exptl_crystal_density_meas      6.12
_exptl_crystal_density_method    'not measured'
_cell_measurement_temperature    298
_cell_special_details            xx
_geom_special_details            xx

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    xx


#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   
'from C:/Ref_CaWO4/CW-2%Eu/EntryWithCollCode18135.cif'
_cell_length_a                   5.24643(6)
_cell_length_b                   5.24643
_cell_length_c                   11.38357(21)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     313.333(9)
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y+3/4,+x+1/4,+z+1/4
3 -x+1/2,-y,+z+1/2
4 +y+3/4,-x+3/4,+z+3/4
-1 -x,-y,-z
-2 +y+1/4,-x+3/4,-z+3/4
-3 +x+1/2,+y,-z+1/2
-4 -y+1/4,+x+1/4,-z+1/4
101 +x+1/2,+y+1/2,+z+1/2
102 -y+1/4,+x+3/4,+z+3/4
103 -x,-y+1/2,+z
104 +y+1/4,-x+1/4,+z+1/4
-101 -x+1/2,-y+1/2,-z+1/2
-102 +y+3/4,-x+1/4,-z+1/4
-103 +x,+y+1/2,-z
-104 -y+3/4,+x+3/4,-z+3/4

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ca Ca1 0.0 0.25 0.625 0.9804 Uiso 0.01512 4
W W1 0.0 0.25 0.125 1.0 Uiso 0.01438 4
O O1 0.15122 0.01157 0.20931 1.0 Uiso 0.02138 16
Eu EU1 0.0 0.25 0.625 0.0196 Uiso 0.02669 4

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'Ca0.98 Eu0.02 O4 W'
_chemical_formula_weight         290.12
_cell_formula_units_Z            4

# 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
Ca1 Ca1 3.87045(4) . 2_455 N
Ca1 Ca1 3.87045(4) . 2_555 N
Ca1 Ca1 3.87045(4) . 4_444 N
Ca1 Ca1 3.87045(4) . 4_454 N
Ca1 W1 3.70978(4) . 3_455 N
Ca1 W1 3.70978(4) . 3_465 N
Ca1 W1 3.70978(4) . 3_555 N
Ca1 W1 3.70978(4) . 3_565 N
Ca1 O1 2.463760(30) . 2_455 N
Ca1 O1 2.480460(20) . 3_555 N
Ca1 O1 2.463760(30) . -1_556 N
Ca1 O1 2.480460(20) . -2_555 N
Ca1 O1 2.480460(20) . 101_455 N
Ca1 O1 2.463760(30) . 104_555 N
Ca1 EU1 3.87045(4) . 2_455 N
Ca1 EU1 3.87045(4) . 2_555 N
Ca1 EU1 3.87045(4) . 4_444 N
Ca1 EU1 3.87045(4) . 4_454 N
W1 Ca1 3.70978(4) . 3_454 N
W1 Ca1 3.70978(4) . 3_464 N
W1 Ca1 3.70978(4) . 3_554 N
W1 Ca1 3.70978(4) . 3_564 N
W1 O1 1.765040(20) . 1_555 N
W1 O1 1.765040(20) . -4_555 N
W1 O1 1.765040(20) . 103_555 N
W1 EU1 3.70978(4) . 3_454 N
W1 EU1 3.70978(4) . 3_464 N
W1 EU1 3.70978(4) . 3_554 N
W1 EU1 3.70978(4) . 3_564 N
O1 Ca1 2.480460(20) . 3_554 N
O1 Ca1 2.463760(30) . 4_444 N
O1 W1 1.765040(20) . 1_555 N
O1 EU1 2.480460(20) . 3_554 N
O1 EU1 2.463760(30) . 4_444 N
EU1 Ca1 3.87045(4) . 2_455 N
EU1 Ca1 3.87045(4) . 2_555 N
EU1 Ca1 3.87045(4) . 4_444 N
EU1 Ca1 3.87045(4) . 4_454 N
EU1 W1 3.70978(4) . 3_455 N
EU1 W1 3.70978(4) . 3_465 N
EU1 W1 3.70978(4) . 3_555 N
EU1 W1 3.70978(4) . 3_565 N
EU1 O1 2.463760(30) . 2_455 N
EU1 O1 2.480460(20) . 3_555 N
EU1 O1 2.463760(30) . -1_556 N
EU1 O1 2.480460(20) . -2_555 N
EU1 O1 2.480460(20) . 101_455 N
EU1 O1 2.463760(30) . 104_555 N
EU1 EU1 3.87045(4) . 2_455 N
EU1 EU1 3.87045(4) . 2_555 N
EU1 EU1 3.87045(4) . 4_444 N
EU1 EU1 3.87045(4) . 4_454 N

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
Ca1 Ca1 Ca1 85.3369(12) 2_455 . 2_555 N
Ca1 Ca1 Ca1 122.7278(7) 2_455 . 4_444 N
Ca1 Ca1 Ca1 122.7278(7) 2_455 . 4_454 N
Ca1 Ca1 O1 100.6843(11) 2_455 . 2_455 N
Ca1 Ca1 O1 102.4437(9) 2_455 . 3_555 N
Ca1 Ca1 O1 38.6344(5) 2_455 . -1_556 N
Ca1 Ca1 O1 131.25909(20) 2_455 . -2_555 N
Ca1 Ca1 O1 38.32660(10) 2_455 . 101_455 N
Ca1 Ca1 O1 84.8101(8) 2_455 . -104_445 N
Ca1 Ca1 EU1 0.0 2_455 . 2_455 N
Ca1 Ca1 EU1 85.3369(12) 2_455 . 2_555 N
Ca1 Ca1 EU1 122.7278(7) 2_455 . 4_444 N
Ca1 Ca1 EU1 122.7278(7) 2_455 . 4_454 N
Ca1 Ca1 Ca1 122.7278(7) 2_555 . 4_444 N
Ca1 Ca1 Ca1 122.7278(7) 2_555 . 4_454 N
Ca1 Ca1 O1 160.11960(20) 2_555 . 2_455 N
Ca1 Ca1 O1 38.32660(10) 2_555 . 3_555 N
Ca1 Ca1 O1 69.8392(9) 2_555 . -1_556 N
Ca1 Ca1 O1 84.8101(8) 2_555 . -2_555 N
Ca1 Ca1 O1 102.4437(9) 2_555 . 101_455 N
Ca1 Ca1 O1 131.25909(20) 2_555 . -104_445 N
Ca1 Ca1 EU1 85.3369(12) 2_555 . 2_455 N
Ca1 Ca1 EU1 0.0 2_555 . 2_555 N
Ca1 Ca1 EU1 122.7278(7) 2_555 . 4_444 N
Ca1 Ca1 EU1 122.7278(7) 2_555 . 4_454 N
Ca1 Ca1 Ca1 85.3369(12) 4_444 . 4_454 N
Ca1 Ca1 O1 69.8392(9) 4_444 . 2_455 N
Ca1 Ca1 O1 84.8101(8) 4_444 . 3_555 N
Ca1 Ca1 O1 100.6843(11) 4_444 . -1_556 N
Ca1 Ca1 O1 102.4437(9) 4_444 . -2_555 N
Ca1 Ca1 O1 131.25909(20) 4_444 . 101_455 N
Ca1 Ca1 O1 38.32660(10) 4_444 . -104_445 N
Ca1 Ca1 EU1 122.7278(7) 4_444 . 2_455 N
Ca1 Ca1 EU1 122.7278(7) 4_444 . 2_555 N
Ca1 Ca1 EU1 0.0 4_444 . 4_444 N
Ca1 Ca1 EU1 85.3369(12) 4_444 . 4_454 N
Ca1 Ca1 O1 38.6344(5) 4_454 . 2_455 N
Ca1 Ca1 O1 131.25909(20) 4_454 . 3_555 N
Ca1 Ca1 O1 160.11951(20) 4_454 . -1_556 N
Ca1 Ca1 O1 38.32660(10) 4_454 . -2_555 N
Ca1 Ca1 O1 84.8101(8) 4_454 . 101_455 N
Ca1 Ca1 O1 69.8392(9) 4_454 . 104_333 N
Ca1 Ca1 O1 102.4437(9) 4_454 . -104_445 N
Ca1 Ca1 EU1 122.7278(7) 4_454 . 2_455 N
Ca1 Ca1 EU1 122.7278(7) 4_454 . 2_555 N
Ca1 Ca1 EU1 85.3369(12) 4_454 . 4_444 N
Ca1 Ca1 EU1 0.0 4_454 . 4_454 N
O1 Ca1 O1 152.28349(20) 2_455 . 3_555 N
O1 Ca1 O1 125.8785(7) 2_455 . -1_556 N
O1 Ca1 O1 76.9610(5) 2_455 . -2_555 N
O1 Ca1 O1 72.9724(10) 2_455 . 101_455 N
O1 Ca1 O1 68.4808(4) 2_455 . -104_445 N
O1 Ca1 EU1 100.6843(11) 2_455 . 2_455 N
O1 Ca1 EU1 160.11960(20) 2_455 . 2_555 N
O1 Ca1 EU1 69.8392(9) 2_455 . 4_444 N
O1 Ca1 EU1 38.6344(5) 2_455 . 4_454 N
O1 Ca1 O1 68.4808(4) 3_555 . -1_556 N
O1 Ca1 O1 98.61030(30) 3_555 . -2_555 N
O1 Ca1 O1 134.4730(9) 3_555 . 101_455 N
O1 Ca1 O1 98.61030(30) 3_555 . -104_445 N
O1 Ca1 EU1 102.4437(9) 3_555 . 2_455 N
O1 Ca1 EU1 38.32660(10) 3_555 . 2_555 N
O1 Ca1 EU1 84.8101(8) 3_555 . 4_444 N
O1 Ca1 EU1 131.25909(20) 3_555 . 4_454 N
O1 Ca1 O1 152.28349(20) -1_556 . -2_555 N
O1 Ca1 O1 76.9610(5) -1_556 . 101_455 N
O1 Ca1 O1 72.9723(10) -1_556 . -104_445 N
O1 Ca1 EU1 38.6344(5) -1_556 . 2_455 N
O1 Ca1 EU1 69.8392(9) -1_556 . 2_555 N
O1 Ca1 EU1 100.6843(11) -1_556 . 4_444 N
O1 Ca1 EU1 160.11951(20) -1_556 . 4_454 N
O1 Ca1 O1 98.61030(30) -2_555 . 101_455 N
O1 Ca1 O1 134.4730(9) -2_555 . -104_445 N
O1 Ca1 O1 98.61030(30) 101_455 . -104_445 N
O1 Ca1 EU1 38.32660(10) 101_455 . 2_455 N
O1 Ca1 EU1 102.4437(9) 101_455 . 2_555 N
O1 Ca1 EU1 131.25909(20) 101_455 . 4_444 N
O1 Ca1 EU1 84.8101(8) 101_455 . 4_454 N
O1 Ca1 EU1 84.8101(8) -104_656 . 2_455 N
EU1 Ca1 EU1 85.3369(12) 2_455 . 2_555 N
EU1 Ca1 EU1 122.7278(7) 2_455 . 4_444 N
EU1 Ca1 EU1 122.7278(7) 2_455 . 4_454 N
EU1 Ca1 EU1 122.7278(7) 2_555 . 4_444 N
EU1 Ca1 EU1 122.7278(7) 2_555 . 4_454 N
EU1 Ca1 EU1 85.3369(12) 4_444 . 4_454 N
O1 W1 O1 107.1981(5) 1_555 . -4_555 N
Ca1 O1 Ca1 103.0389(5) 3_554 . 4_444 N
Ca1 O1 W1 120.8829(9) 3_554 . 1_555 N
Ca1 O1 EU1 0.0 3_554 . 3_554 N
Ca1 O1 EU1 103.0389(5) 3_554 . 4_444 N
Ca1 O1 W1 131.7813(4) 4_444 . 1_555 N
Ca1 O1 EU1 103.0389(5) 4_444 . 3_554 N
Ca1 O1 EU1 0.0 4_444 . 4_444 N
W1 O1 EU1 120.8829(9) 1_555 . 3_554 N
W1 O1 EU1 131.7813(4) 1_555 . 4_444 N
EU1 O1 EU1 103.0389(5) 3_554 . 4_444 N
Ca1 EU1 Ca1 85.3369(12) 2_455 . 2_555 N
Ca1 EU1 Ca1 122.7278(7) 2_455 . 4_444 N
Ca1 EU1 Ca1 122.7278(7) 2_455 . 4_454 N
Ca1 EU1 O1 100.6843(11) 2_455 . 2_455 N
Ca1 EU1 O1 102.4437(9) 2_455 . 3_555 N
Ca1 EU1 O1 38.6344(5) 2_455 . -1_556 N
Ca1 EU1 O1 131.25909(20) 2_455 . -2_555 N
Ca1 EU1 O1 38.32660(10) 2_455 . 101_455 N
Ca1 EU1 O1 84.8101(8) 2_455 . -104_445 N
Ca1 EU1 EU1 0.0 2_455 . 2_455 N
Ca1 EU1 EU1 85.3369(12) 2_455 . 2_555 N
Ca1 EU1 EU1 122.7278(7) 2_455 . 4_444 N
Ca1 EU1 EU1 122.7278(7) 2_455 . 4_454 N
Ca1 EU1 Ca1 122.7278(7) 2_555 . 4_444 N
Ca1 EU1 Ca1 122.7278(7) 2_555 . 4_454 N
Ca1 EU1 O1 160.11960(20) 2_555 . 2_455 N
Ca1 EU1 O1 38.32660(10) 2_555 . 3_555 N
Ca1 EU1 O1 69.8392(9) 2_555 . -1_556 N
Ca1 EU1 O1 84.8101(8) 2_555 . -2_555 N
Ca1 EU1 O1 102.4437(9) 2_555 . 101_455 N
Ca1 EU1 O1 131.25909(20) 2_555 . -104_445 N
Ca1 EU1 EU1 85.3369(12) 2_555 . 2_455 N
Ca1 EU1 EU1 0.0 2_555 . 2_555 N
Ca1 EU1 EU1 122.7278(7) 2_555 . 4_444 N
Ca1 EU1 EU1 122.7278(7) 2_555 . 4_454 N
Ca1 EU1 Ca1 85.3369(12) 4_444 . 4_454 N
Ca1 EU1 O1 69.8392(9) 4_444 . 2_455 N
Ca1 EU1 O1 84.8101(8) 4_444 . 3_555 N
Ca1 EU1 O1 100.6843(11) 4_444 . -1_556 N
Ca1 EU1 O1 102.4437(9) 4_444 . -2_555 N
Ca1 EU1 O1 131.25909(20) 4_444 . 101_455 N
Ca1 EU1 O1 38.32660(10) 4_444 . -104_445 N
Ca1 EU1 EU1 122.7278(7) 4_444 . 2_455 N
Ca1 EU1 EU1 122.7278(7) 4_444 . 2_555 N
Ca1 EU1 EU1 0.0 4_444 . 4_444 N
Ca1 EU1 EU1 85.3369(12) 4_444 . 4_454 N
Ca1 EU1 O1 38.6344(5) 4_454 . 2_455 N
Ca1 EU1 O1 131.25909(20) 4_454 . 3_555 N
Ca1 EU1 O1 160.11951(20) 4_454 . -1_556 N
Ca1 EU1 O1 38.32660(10) 4_454 . -2_555 N
Ca1 EU1 O1 84.8101(8) 4_454 . 101_455 N
Ca1 EU1 O1 69.8392(9) 4_454 . 104_333 N
Ca1 EU1 O1 102.4437(9) 4_454 . -104_445 N
Ca1 EU1 EU1 122.7278(7) 4_454 . 2_455 N
Ca1 EU1 EU1 122.7278(7) 4_454 . 2_555 N
Ca1 EU1 EU1 85.3369(12) 4_454 . 4_444 N
Ca1 EU1 EU1 0.0 4_454 . 4_454 N
O1 EU1 O1 152.28349(20) 2_455 . 3_555 N
O1 EU1 O1 125.8785(7) 2_455 . -1_556 N
O1 EU1 O1 76.9610(5) 2_455 . -2_555 N
O1 EU1 O1 72.9724(10) 2_455 . 101_455 N
O1 EU1 O1 68.4808(4) 2_455 . -104_445 N
O1 EU1 EU1 100.6843(11) 2_455 . 2_455 N
O1 EU1 EU1 160.11960(20) 2_455 . 2_555 N
O1 EU1 EU1 69.8392(9) 2_455 . 4_444 N
O1 EU1 EU1 38.6344(5) 2_455 . 4_454 N
O1 EU1 O1 68.4808(4) 3_555 . -1_556 N
O1 EU1 O1 98.61030(30) 3_555 . -2_555 N
O1 EU1 O1 134.4730(9) 3_555 . 101_455 N
O1 EU1 O1 98.61030(30) 3_555 . -104_445 N
O1 EU1 EU1 102.4437(9) 3_555 . 2_455 N
O1 EU1 EU1 38.32660(10) 3_555 . 2_555 N
O1 EU1 EU1 84.8101(8) 3_555 . 4_444 N
O1 EU1 EU1 131.25909(20) 3_555 . 4_454 N
O1 EU1 O1 152.28349(20) -1_556 . -2_555 N
O1 EU1 O1 76.9610(5) -1_556 . 101_455 N
O1 EU1 O1 72.9723(10) -1_556 . -104_445 N
O1 EU1 EU1 38.6344(5) -1_556 . 2_455 N
O1 EU1 EU1 69.8392(9) -1_556 . 2_555 N
O1 EU1 EU1 100.6843(11) -1_556 . 4_444 N
O1 EU1 EU1 160.11951(20) -1_556 . 4_454 N
O1 EU1 O1 98.61030(30) -2_555 . 101_455 N
O1 EU1 O1 134.4730(9) -2_555 . -104_445 N
O1 EU1 O1 98.61030(30) 101_455 . -104_445 N
O1 EU1 EU1 38.32660(10) 101_455 . 2_455 N
O1 EU1 EU1 102.4437(9) 101_455 . 2_555 N
O1 EU1 EU1 131.25909(20) 101_455 . 4_444 N
O1 EU1 EU1 84.8101(8) 101_455 . 4_454 N
O1 EU1 EU1 84.8101(8) -104_656 . 2_455 N
EU1 EU1 EU1 85.3369(12) 2_455 . 2_555 N
EU1 EU1 EU1 122.7278(7) 2_455 . 4_444 N
EU1 EU1 EU1 122.7278(7) 2_455 . 4_454 N
EU1 EU1 EU1 122.7278(7) 2_555 . 4_444 N
EU1 EU1 EU1 122.7278(7) 2_555 . 4_454 N
EU1 EU1 EU1 85.3369(12) 4_444 . 4_454 N

# Powder diffraction data for histogram  1
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   Cu
_diffrn_source_target            Cu
_diffrn_source_type              Copper
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_detector                 scintillation
_diffrn_detector_type            scintillation
_pd_meas_scan_method             disp
_pd_meas_special_details         
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       Jade
_computing_data_reduction        Jade

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     Jade

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator  xx

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 10. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; ?
;

_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'

_pd_spec_shape                   ? # options are 'cylinder'
# 'flat_sheet' or 'irregular'


loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_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_source
Ca 3.922 0.000 0.000 15.6348 -0.0074 7.95180 0.60890 8.43720 10.3116 0.85370
25.9905 -14.875 International_Tables_Vol_C
W 4.0 0.000 0.000 29.4936 1.42755 19.3763 0.10462 13.0544 5.93667 5.06412
11.1972 1.01074 International_Tables_Vol_C
O 16.0 0.000 0.000 3.76936 15.0797 2.53342 6.30430 1.91579 40.3445 1.55094
0.31291 0.22789 International_Tables_Vol_C
Eu 0.078 0.000 0.000 24.6274 2.38790 19.0886 0.19420 13.7603 13.7546 2.92270
123.174 2.57450 International_Tables_Vol_C
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5

loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540500 1.000 CuK\a 1
1.544300 0.500 CuK\a 2
_refine_ls_R_factor_all          0.0591
_refine_ls_wR_factor_gt          0.0799
_refine_ls_R_factor_gt           0.0342
_refine_ls_R_Fsqd_factor         0.02956
_refine_ls_goodness_of_fit_ref   2.34

_pd_proc_ls_background_function  
;   GSAS Background function number 1 with  7 terms.
 Shifted Chebyshev function of 1st kind
      1:    187.193     2:   -41.7119     3:    50.5514     4:   -29.1508    
      5:    25.1033     6:  -0.379448     7:    4.63920    
;

_exptl_absorpt_process_details   
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.40051        0.21075    
Correction is refined.
;
_exptl_absorpt_correction_T_min  0.63571
_exptl_absorpt_correction_T_max  0.98492
_pd_proc_ls_profile_function     
;
 CW Profile function number 4 with  17 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =    0.000 #2(GV)   =  265.333 #3(GW)   =    7.668
 #4(GP)   =    0.000 #5(LX)   =   19.709 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =  -8.8529 #9(sfec) =     0.00
 #10(S/L) =   0.0005 #11(H/L) =   0.0005 #12(eta) =   0.7500
 #13(S400 ) =  1.1E-01 #14(S004 ) =  0.0E+00 #15(S220 ) =  6.6E-03
 #16(S202 ) =  0.0E+00 #17(S310 ) =  0.0E+00
 Peak tails are ignored  where the intensity is below 0.0003 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff          0.00030
_pd_proc_info_datetime           2013-03-28T14:43:01
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        10.0
_pd_meas_2theta_range_max        110.0
_pd_meas_2theta_range_inc        0.02
_pd_proc_2theta_range_min        10.0
_pd_proc_2theta_range_max        110.0
_pd_proc_2theta_range_inc        0.02

loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
391.0 0.002558 338.72903 338.72955
339.0 0.002950 338.29559 338.29608
372.0 0.002688 337.86292 337.86343
348.0 0.002874 337.43100 337.43152
376.0 0.002660 336.99991 337.00040
397.0 0.002519 336.56961 336.57010
340.0 0.002941 336.14008 336.14053
384.0 0.002604 335.71130 335.71179
359.0 0.002786 335.28336 335.28381
327.0 0.003058 334.85617 334.85663
336.0 0.002976 334.42978 334.43024
370.0 0.002703 334.00412 334.00461
337.0 0.002967 333.57928 333.57974
366.0 0.002732 333.15521 333.15564
336.0 0.002976 332.73190 332.73236
357.0 0.002801 332.30939 332.30978
367.0 0.002725 331.88763 331.88803
370.0 0.002703 331.46664 331.46704
369.0 0.002710 331.04645 331.04684
332.0 0.003012 330.62698 330.62744
341.0 0.002933 330.20831 330.20877
331.0 0.003021 329.79041 329.79077
328.0 0.003049 329.37326 329.37366
323.0 0.003096 328.95688 328.95728
296.0 0.003378 328.54129 328.54172
370.0 0.002703 328.12640 328.12680
375.0 0.002667 327.71231 327.71271
358.0 0.002793 327.29898 327.29938
327.0 0.003058 326.88638 326.88681
342.0 0.002924 326.47458 326.47498
335.0 0.002985 326.06354 326.06390
342.0 0.002924 325.65323 325.65363
360.0 0.002778 325.24368 325.24405
320.0 0.003125 324.83490 324.83527
345.0 0.002899 324.42682 324.42719
314.0 0.003185 324.01953 324.01990
364.0 0.002747 323.61298 323.61337
338.0 0.002959 323.20718 323.20755
345.0 0.002899 322.80212 322.80246
346.0 0.002890 322.39783 322.39819
321.0 0.003115 321.99426 321.99463
343.0 0.002915 321.59146 321.59183
295.0 0.003390 321.18936 321.18976
333.0 0.003003 320.78806 320.78839
292.0 0.003425 320.38748 320.38776
346.0 0.002890 319.98764 319.98798
310.0 0.003226 319.58850 319.58881
329.0 0.003040 319.19012 319.19046
357.0 0.002801 318.79248 318.79279
294.0 0.003401 318.39560 318.39590
335.0 0.002985 317.99942 317.99976
332.0 0.003012 317.60397 317.60425
349.0 0.002865 317.20926 317.20959
336.0 0.002976 316.81531 316.81561
306.0 0.003268 316.42206 316.42233
310.0 0.003226 316.02951 316.02979
326.0 0.003067 315.63776 315.63803
298.0 0.003356 315.24670 315.24695
321.0 0.003115 314.85635 314.85660
314.0 0.003185 314.46674 317.43622
321.0 0.003115 314.07785 317.06323
325.0 0.003077 313.68967 318.16739
321.0 0.003115 313.30225 317.80392
314.0 0.003185 312.91553 317.44135
331.0 0.003021 312.52948 317.07974
295.0 0.003390 312.14420 316.71902
335.0 0.002985 311.75964 316.35928
312.0 0.003205 311.37579 316.00043
311.0 0.003215 310.99265 315.64243
327.0 0.003058 310.61020 315.28540
322.0 0.003106 310.22849 314.92929
321.0 0.003115 309.84747 314.57410
299.0 0.003344 309.46719 314.21982
280.0 0.00357 309.08759 313.86649
288.0 0.003472 308.70871 313.51404
318.0 0.003145 308.33054 313.16260
302.0 0.003311 307.95303 312.81201
295.0 0.003390 307.57629 312.46237
282.0 0.00355 307.20023 312.11365
297.0 0.003367 306.82486 311.76590
306.0 0.003268 306.45023 311.41910
295.0 0.003390 306.07626 311.07324
291.0 0.003436 305.70300 310.72824
315.0 0.003175 305.33044 310.38419
274.0 0.00365 304.95859 310.04114
329.0 0.003040 304.58743 309.69904
322.0 0.003106 304.21692 309.35779
294.0 0.003401 303.84717 309.01755
311.0 0.003215 303.47809 308.67825
284.0 0.00352 303.10971 308.33990
300.0 0.003333 302.74197 308.00253
299.0 0.003344 302.37497 307.66611
318.0 0.003145 302.00864 307.33060
316.0 0.003165 301.64301 306.99606
306.0 0.003268 301.27805 306.66251
270.0 0.00370 300.91379 306.32993
316.0 0.003165 300.55023 305.99829
308.0 0.003247 300.18732 305.66757
313.0 0.003195 299.82513 305.33786
323.0 0.003096 299.46359 305.00916
286.0 0.003497 299.10272 304.68137
309.0 0.003236 298.74255 304.35461
255.0 0.00392 298.38306 304.02884
309.0 0.003236 298.02423 303.70395
305.0 0.003279 297.66611 303.38019
297.0 0.003367 297.30862 303.05731
282.0 0.00355 296.95187 302.73547
313.0 0.003195 296.59570 302.41452
336.0 0.002976 296.24026 302.09473
276.0 0.00362 295.88550 301.77582
288.0 0.003472 295.53140 301.45795
287.0 0.003484 295.17798 301.14114
299.0 0.003344 294.82520 300.82520
290.0 0.003448 294.47308 300.51035
263.0 0.00380 294.12167 300.19659
301.0 0.003322 293.77090 299.88373
297.0 0.003367 293.42078 299.57193
278.0 0.00360 293.07132 299.26117
294.0 0.003401 292.72256 298.95139
281.0 0.00356 292.37442 298.64267
275.0 0.00364 292.02698 298.33505
293.0 0.003413 291.68015 298.02835
301.0 0.003322 291.33401 297.72275
266.0 0.00376 290.98853 297.41815
281.0 0.00356 290.64371 297.11472
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251.0 0.00398 144.53171 243.11639
242.0 0.00413 144.53792 248.97250
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251.0 0.00398 144.55672 273.15784
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262.0 0.00382 144.56944 297.42001
289.0 0.003460 144.57585 312.99216
299.0 0.003344 144.58231 330.28781
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346.0 0.002890 144.59532 377.23099
366.0 0.002732 144.60188 406.60699
317.0 0.003155 144.60846 439.87109
413.0 0.002421 144.61510 478.41095
436.0 0.002294 144.62177 521.86243
529.0 0.001890 144.62846 570.26581
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719.0 0.001391 144.64876 742.41626
808.0 0.001238 144.65561 806.37616
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943.0 0.001060 144.66939 935.57123
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1344.0 0.000744 144.69737 1129.47864
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935.0 0.001070 144.76234 883.05713
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731.0 0.001368 144.77716 759.56421
690.0 0.001449 144.78461 699.94812
609.0 0.001642 144.79210 643.48102
550.0 0.001818 144.79962 590.99329
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454.0 0.002203 144.81477 499.77972
420.0 0.002381 144.82239 461.25232
372.0 0.002688 144.83005 427.34558
356.0 0.002809 144.83774 397.81305
328.0 0.003049 144.84546 372.32968
333.0 0.003003 144.85321 350.52225
314.0 0.003185 144.86099 331.99487
259.0 0.00386 144.86882 316.34924
301.0 0.003322 144.87668 303.20038
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254.0 0.00394 144.89249 282.98349
249.0 0.00402 144.90042 275.29590
229.0 0.00437 144.90842 268.87146
251.0 0.00398 144.91643 263.49362
209.0 0.00478 144.92448 258.98083
247.0 0.00405 144.93256 255.18332
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273.0 0.00366 144.99002 240.90421
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213.0 0.00469 145.01512 238.71046
270.0 0.00370 145.02356 238.32787
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246.0 0.00407 145.04051 238.02274
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235.0 0.00426 145.06618 238.61957
261.0 0.00383 145.07480 239.08336
281.0 0.00356 145.08345 239.67566
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260.0 0.00385 145.12715 244.55997
234.0 0.00427 145.13599 245.93123
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257.0 0.00389 145.15375 249.09331
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272.0 0.00368 145.17163 252.84991
265.0 0.00377 145.18062 254.96774
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250.0 0.00400 145.19867 259.72479
287.0 0.003484 145.20775 262.38477
280.0 0.00357 145.21686 265.24823
301.0 0.003322 145.22600 268.32965
288.0 0.003472 145.23515 271.64481
289.0 0.003460 145.24435 275.21237
330.0 0.003030 145.25357 279.05344
284.0 0.00352 145.26283 283.19287
295.0 0.003390 145.27211 287.65945
324.0 0.003086 145.28142 292.48767
323.0 0.003096 145.29077 297.71899
294.0 0.003401 145.30014 303.40338
301.0 0.003322 145.30954 309.60284
348.0 0.002874 145.31897 316.39392
338.0 0.002959 145.32843 323.87216
378.0 0.002646 145.33792 332.15732
338.0 0.002959 145.34744 341.39957
360.0 0.002778 145.35698 351.78616
403.0 0.002481 145.36656 363.54999
401.0 0.002494 145.37617 376.97784
398.0 0.002513 145.38580 392.41916
457.0 0.002188 145.39546 410.29410
456.0 0.002193 145.40515 431.10071
457.0 0.002188 145.41487 455.41849
478.0 0.002092 145.42462 483.90967
502.0 0.001992 145.43440 517.31427
542.0 0.001845 145.44420 556.43988
596.0 0.001678 145.45404 602.14392
651.0 0.001536 145.46390 655.30762
679.0 0.001473 145.47379 716.80255
751.0 0.001332 145.48370 787.44788
806.0 0.001241 145.49365 867.96039
892.0 0.001121 145.50363 958.89539
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1077.0 0.000929 145.52367 1173.03711
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1362.0 0.000734 145.54381 1428.26147
1518.0 0.000659 145.55391 1568.63501
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1869.0 0.000535 145.57422 1863.27771
1904.0 0.000525 145.58443 2010.08154
2158.0 0.000463 145.59465 2149.89575
2341.0 0.000427 145.60490 2276.76685
2502.0 0.000400 145.61517 2384.57056
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1548.0 0.000646 145.75125 1584.35095
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1167.0 0.000857 145.77258 1327.27185
1131.0 0.000884 145.78328 1211.42761
1071.0 0.000934 145.79402 1105.52759
905.0 0.001105 145.80478 1010.00421
882.0 0.001134 145.81557 924.88177
752.0 0.001330 145.82637 849.87494
732.0 0.001366 145.83722 784.47272
684.0 0.001462 145.84808 728.00952
646.0 0.001548 145.85896 679.72345
620.0 0.001613 145.86989 638.80524
551.0 0.001815 145.88083 604.43768
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561.0 0.001783 145.90279 552.22229
511.0 0.001957 145.91380 532.93872
512.0 0.001953 145.92485 517.35968
508.0 0.001969 145.93591 504.94513
496.0 0.002016 145.94701 495.23068
488.0 0.002049 145.95813 487.82434
568.0 0.001761 145.96927 482.40170
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504.0 0.001984 145.99164 476.50479
439.0 0.002278 146.00287 475.65558
498.0 0.002008 146.01411 476.02536
479.0 0.002088 146.02538 477.52197
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482.0 0.002075 146.04799 483.65887
490.0 0.002041 146.05934 488.23523
514.0 0.001946 146.07071 493.80402
493.0 0.002028 146.08211 500.37485
527.0 0.001898 146.09352 507.97153
514.0 0.001946 146.10497 516.63116
530.0 0.001887 146.11644 526.40552
511.0 0.001957 146.12793 537.36169
538.0 0.001859 146.13945 549.58484
536.0 0.001866 146.15100 563.18170
548.0 0.001825 146.16257 578.28595
621.0 0.001610 146.17415 595.06451
657.0 0.001522 146.18576 613.72650
652.0 0.001534 146.19740 634.53552
666.0 0.001502 146.20908 657.82385
700.0 0.001429 146.22076 684.01007
707.0 0.001414 146.23247 713.62085
837.0 0.001195 146.24420 747.29004
765.0 0.001307 146.25597 785.88708
867.0 0.001153 146.26775 830.39520
922.0 0.001085 146.27956 882.04169
1019.0 0.000981 146.29138 942.30029
1034.0 0.000967 146.30324 1012.90137
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1181.0 0.000847 146.32703 1193.57886
1286.0 0.000778 146.33894 1308.52966
1427.0 0.000701 146.35089 1443.55603
1505.0 0.000664 146.36287 1601.63635
1677.0 0.000596 146.37486 1785.83105
1842.0 0.000543 146.38689 1999.16602
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2231.0 0.000448 146.41100 2524.66821
2618.0 0.000382 146.42308 2840.92261
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3706.0 0.0002698 146.45947 4014.66919
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5244.0 0.0001907 146.49608 5479.16748
5881.0 0.0001700 146.50833 6001.31836
6576.0 0.0001521 146.52060 6519.72656
7283.0 0.0001373 146.53290 7016.83936
8035.0 0.0001245 146.54521 7472.43311
8468.0 0.0001181 146.55756 7865.32520
9158.0 0.0001092 146.56992 8175.94189
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9598.0 0.0001042 146.59470 8496.30273
9461.0 0.0001057 146.60713 8495.84863
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8524.0 0.0001173 146.64455 7910.56836
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7431.0 0.0001346 146.66960 7141.70605
6962.0 0.0001436 146.68216 6683.91895
6283.0 0.0001592 146.69475 6197.60059
5600.0 0.0001786 146.70735 5698.02197
4932.0 0.0002028 146.71997 5199.16553
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3934.0 0.0002542 146.74529 4248.44141
3431.0 0.0002915 146.75798 3812.56470
2994.0 0.0003340 146.77069 3409.60449
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2338.0 0.000428 146.79619 2710.36108
2188.0 0.000457 146.80896 2414.40771
1960.0 0.000510 146.82176 2152.69995
1758.0 0.000569 146.83458 1923.19104
1584.0 0.000631 146.84743 1723.39209
1469.0 0.000681 146.86029 1550.55591
1301.0 0.000769 146.87317 1401.82532
1233.0 0.000811 146.88608 1274.35815
1092.0 0.000916 146.89900 1165.41724
1057.0 0.000946 146.91194 1072.43994
1009.0 0.000991 146.92491 993.08466
886.0 0.001129 146.93790 925.25549
877.0 0.001140 146.95091 867.11200
834.0 0.001199 146.96394 818.38837
809.0 0.001236 146.97699 775.09308
802.0 0.001247 146.99007 737.41138
799.0 0.001252 147.00316 704.40546
688.0 0.001453 147.01627 675.30676
687.0 0.001456 147.02940 649.48969
674.0 0.001484 147.04256 626.44989
594.0 0.001684 147.05573 605.78082
638.0 0.001567 147.06892 587.81592
605.0 0.001653 147.08214 571.06445
565.0 0.001770 147.09537 555.79675
571.0 0.001751 147.10863 541.92883
539.0 0.001855 147.12190 529.32031
552.0 0.001812 147.13521 517.85626
504.0 0.001984 147.14851 506.60223
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486.0 0.002058 147.17522 488.61636
521.0 0.001919 147.18858 480.96149
479.0 0.002088 147.20198 474.05841
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493.0 0.002028 147.22884 461.94699
509.0 0.001965 147.24229 457.21249
479.0 0.002088 147.25577 453.14624
446.0 0.002242 147.26926 449.67026
422.0 0.002370 147.28278 446.89087
433.0 0.002309 147.29631 444.73901
473.0 0.002114 147.30986 443.21057
451.0 0.002217 147.32343 442.30585
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433.0 0.002309 147.35063 442.39447
482.0 0.002075 147.36426 443.41495
477.0 0.002096 147.37791 445.11545
474.0 0.002110 147.39159 447.52716
429.0 0.002331 147.40527 450.69144
505.0 0.001980 147.41898 454.66113
467.0 0.002141 147.43271 459.50449
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516.0 0.001938 147.46022 472.18137
547.0 0.001828 147.47400 480.26462
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542.0 0.001845 147.50162 500.81036
535.0 0.001869 147.51546 513.77130
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642.0 0.001558 147.57100 592.55878
673.0 0.001486 147.58493 621.81714
705.0 0.001418 147.59888 656.40491
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762.0 0.001312 147.62685 745.49963
832.0 0.001202 147.64084 802.23987
828.0 0.001208 147.65486 868.74152
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982.0 0.001018 147.68297 1036.18811
1140.0 0.000877 147.69705 1139.66528
1203.0 0.000831 147.71114 1257.84949
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1480.0 0.000676 147.73940 1541.80225
1577.0 0.000634 147.75354 1708.51367
1714.0 0.000583 147.76770 1891.60791
1972.0 0.000507 147.78189 2090.26416
2077.0 0.000481 147.79610 2302.88159
2241.0 0.000446 147.81032 2526.89697
2659.0 0.000376 147.82455 2758.57568
2849.0 0.000351 147.83882 2992.83057
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3468.0 0.0002884 147.86739 3441.53271
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3843.0 0.0002602 147.99678 3787.61670
3662.0 0.0002731 148.01125 3628.20166
3305.0 0.0003026 148.02573 3443.05176
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268.0 0.00373 164.24486 275.83411
288.0 0.003472 164.31898 281.68414
304.0 0.003289 164.39342 287.67157
304.0 0.003289 164.46820 293.76016
292.0 0.003425 164.54326 299.90662
295.0 0.003390 164.61867 306.06030
312.0 0.003205 164.69437 312.16379
307.0 0.003257 164.77040 318.15253
309.0 0.003236 164.84674 323.95728
334.0 0.002994 164.92342 329.50558
354.0 0.002825 165.00040 334.72519
343.0 0.002915 165.07768 339.54752
376.0 0.002660 165.15533 343.91235
367.0 0.002725 165.23326 347.77274
366.0 0.002732 165.31155 351.09644
379.0 0.002639 165.39014 353.87085
351.0 0.002849 165.46907 356.10361
376.0 0.002660 165.54831 357.82117
344.0 0.002907 165.62790 359.06671
383.0 0.002611 165.70779 359.89648
383.0 0.002611 165.78801 360.37540
382.0 0.002618 165.86858 360.57214
391.0 0.002558 165.94945 360.55548
376.0 0.002660 166.03069 360.38995
364.0 0.002747 166.11221 360.13419
365.0 0.002740 166.19411 359.83853
377.0 0.002653 166.27631 359.54590
394.0 0.002538 166.35883 359.29077
358.0 0.002793 166.44171 359.10233
367.0 0.002725 166.52492 359.00500
332.0 0.003012 166.60847 359.02173
356.0 0.002809 166.69234 359.17596
377.0 0.002653 166.77658 359.49527
394.0 0.002538 166.86111 360.01093
347.0 0.002882 166.94603 360.76151
385.0 0.002597 167.03125 361.79150
383.0 0.002611 167.11681 363.15054
410.0 0.002439 167.20273 364.89294
348.0 0.002874 167.28897 367.07407
378.0 0.002646 167.37558 369.74905
394.0 0.002538 167.46251 372.96973
352.0 0.002841 167.54980 376.78259
414.0 0.002415 167.63742 381.22699
380.0 0.002632 167.72540 386.33347
387.0 0.002584 167.81371 392.12216
383.0 0.002611 167.90236 398.60294
405.0 0.002469 167.99139 405.77350
441.0 0.002268 168.08073 413.61880
410.0 0.002439 168.17046 422.11050
415.0 0.002410 168.26050 431.20581
440.0 0.002273 168.35092 440.84656
433.0 0.002309 168.44167 450.95792
427.0 0.002342 168.53276 461.44629
456.0 0.002193 168.62425 472.20071
470.0 0.002128 168.71605 483.08960
501.0 0.001996 168.80824 493.96286
499.0 0.002004 168.90076 504.65271
516.0 0.001938 168.99367 514.97748
550.0 0.001818 169.08690 524.74677
532.0 0.001880 169.18051 533.77020
517.0 0.001934 169.27444 541.86523
555.0 0.001802 169.36874 548.86981
568.0 0.001761 169.46344 554.65167
569.0 0.001757 169.55847 559.11877
539.0 0.001855 169.65388 562.22577
517.0 0.001934 169.74963 563.97369
572.0 0.001748 169.84578 564.41083
485.0 0.002062 169.94225 563.62329
531.0 0.001883 170.03912 561.72638
523.0 0.001912 170.13634 558.85199
514.0 0.001946 170.23390 555.13788
533.0 0.001876 170.33188 550.71625
474.0 0.002110 170.43018 545.70557
532.0 0.001880 170.52888 540.20313
488.0 0.002049 170.62793 534.28418
513.0 0.001949 170.72739 527.99860
527.0 0.001898 170.82718 521.37421
505.0 0.001980 170.92734 514.41968
497.0 0.002012 171.02789 507.12836
444.0 0.002252 171.12880 499.48703
482.0 0.002075 171.23012 491.48138
463.0 0.002160 171.33177 483.10251
475.0 0.002105 171.43384 474.35397
461.0 0.002169 171.53625 465.25421
484.0 0.002066 171.63907 455.83978
473.0 0.002114 171.74225 446.16333
429.0 0.002331 171.84578 436.29254
451.0 0.002217 171.94975 426.30518
420.0 0.002381 172.05406 416.28439
397.0 0.002519 172.15878 406.31494
384.0 0.002604 172.26385 396.47757
429.0 0.002331 172.36934 386.84793
401.0 0.002494 172.47517 377.49255
383.0 0.002611 172.58145 368.46887
416.0 0.002404 172.68805 359.82544
348.0 0.002874 172.79504 351.60089
355.0 0.002817 172.90248 343.82672
352.0 0.002841 173.01025 336.52631
358.0 0.002793 173.11845 329.71771
349.0 0.002865 173.22701 323.41302
350.0 0.002857 173.33600 317.62125
301.0 0.003322 173.44533 312.34760
356.0 0.002809 173.55505 307.59543
306.0 0.003268 173.66522 303.36627
340.0 0.002941 173.77574 299.66003
320.0 0.003125 173.88669 296.47662
304.0 0.003289 173.99800 293.81549
321.0 0.003115 174.10974 291.67651
315.0 0.003175 174.22185 290.05914
347.0 0.002882 174.33440 288.96457
308.0 0.003247 174.44730 288.39383
322.0 0.003106 174.56059 288.34976
317.0 0.003155 174.67435 288.83560
315.0 0.003175 174.78845 289.85605
315.0 0.003175 174.90300 291.41693
380.0 0.002632 175.01791 293.52432
323.0 0.003096 175.13327 296.18634
363.0 0.002755 175.24899 299.41077
338.0 0.002959 175.36517 303.20590
324.0 0.003086 175.48170 307.58066
353.0 0.002833 175.59866 312.54312
317.0 0.003155 175.71605 318.10117
344.0 0.002907 175.83382 324.26096
345.0 0.002899 175.95204 331.02747
345.0 0.002899 176.07063 338.40298
377.0 0.002653 176.18967 346.38669
409.0 0.002445 176.30908 354.97403
389.0 0.002571 176.42891 364.15540
430.0 0.002326 176.54919 373.91550
390.0 0.002564 176.66986 384.23221
371.0 0.002695 176.79099 395.07495
442.0 0.002262 176.91248 406.40433
428.0 0.002336 177.03444 418.17047
390.0 0.002564 177.15677 430.31277
487.0 0.002053 177.27956 442.75928
498.0 0.002008 177.40274 455.42685
484.0 0.002066 177.52634 468.22369
506.0 0.001976 177.65039 481.05032
495.0 0.002020 177.77484 493.80347
498.0 0.002008 177.89975 506.38025
572.0 0.001748 178.02504 518.68311
517.0 0.001934 178.15082 530.62396
525.0 0.001905 178.27696 542.12695
555.0 0.001802 178.40358 553.13135
573.0 0.001745 178.53059 563.58997
544.0 0.001838 178.65804 573.46704
616.0 0.001623 178.78593 582.73407
629.0 0.001590 178.91425 591.36456
597.0 0.001675 179.04303 599.32776
645.0 0.001550 179.17218 606.58704
644.0 0.001553 179.30183 613.09564
600.0 0.001667 179.43187 618.79974
665.0 0.001504 179.56235 623.63855
640.0 0.001563 179.69331 627.55164
647.0 0.001546 179.82465 630.48376
616.0 0.001623 179.95648 632.39276
603.0 0.001658 180.08871 633.25537
654.0 0.001529 180.22144 633.07257
654.0 0.001529 180.35454 631.87134
638.0 0.001567 180.48814 629.70465
589.0 0.001698 180.62215 626.65021
584.0 0.001712 180.75659 622.80591
655.0 0.001527 180.89153 618.28430
600.0 0.001667 181.02686 613.20789
613.0 0.001631 181.16270 607.70117
601.0 0.001664 181.29892 601.88611
625.0 0.001600 181.43565 595.87476
613.0 0.001631 181.57278 589.76855
585.0 0.001709 181.71042 583.65234
570.0 0.001754 181.84845 577.59540
545.0 0.001835 181.98694 571.65106
558.0 0.001792 182.12593 565.85809
545.0 0.001835 182.26532 560.24518
540.0 0.001852 182.40523 554.83423
560.0 0.001786 182.54553 549.64246
556.0 0.001799 182.68636 544.68915
558.0 0.001792 182.82758 539.99512
551.0 0.001815 182.96925 535.58606
537.0 0.001862 183.11145 531.48932
524.0 0.001908 183.25406 527.73560
514.0 0.001946 183.39717 524.35425
541.0 0.001848 183.54071 521.36981
546.0 0.001832 183.68475 518.80005
538.0 0.001859 183.82922 516.65216
512.0 0.001953 183.97420 514.92151
507.0 0.001972 184.11960 513.59094
551.0 0.001815 184.26546 512.63135
516.0 0.001938 184.41183 512.00323
516.0 0.001938 184.55864 511.66061
535.0 0.001869 184.70596 511.55490
532.0 0.001880 184.85370 511.63852
547.0 0.001828 185.00197 511.86954
508.0 0.001969 185.15067 512.21478
525.0 0.001905 185.29988 512.65070
571.0 0.001751 185.44951 513.16394
510.0 0.001961 185.59964 513.74762
522.0 0.001916 185.75029 514.40125
549.0 0.001821 185.90135 515.12219
501.0 0.001996 186.05296 515.90582
553.0 0.001808 186.20499 516.73816
535.0 0.001869 186.35756 517.59784
541.0 0.001848 186.51056 518.45166
518.0 0.001931 186.66403 519.25861
517.0 0.001934 186.81805 519.96960
525.0 0.001905 186.97250 520.53564
512.0 0.001953 187.12749 520.90717
558.0 0.001792 187.28291 521.04425
568.0 0.001761 187.43887 520.91608
546.0 0.001832 187.59528 520.50903
551.0 0.001815 187.75223 519.82452
539.0 0.001855 187.90961 518.88159
514.0 0.001946 188.06747 517.71466
504.0 0.001984 188.22589 516.37042
561.0 0.001783 188.38475 514.90546
501.0 0.001996 188.54416 513.35382
503.0 0.001988 188.70401 511.82632
508.0 0.001969 188.86443 510.35406
520.0 0.001923 189.02525 508.98386
503.0 0.001988 189.18666 507.75296
487.0 0.002053 189.34851 506.68515
557.0 0.001795 189.51085 505.78995
520.0 0.001923 189.67375 505.06433
533.0 0.001876 189.83710 504.49167
481.0 0.002079 190.00101 504.04449
497.0 0.002012 190.16537 503.68756
535.0 0.001869 190.33029 503.37933
490.0 0.002041 190.49567 503.07550
520.0 0.001923 190.66154 502.73245
509.0 0.001965 190.82799 502.30963
522.0 0.001916 190.99489 501.59717
539.0 0.001855 191.16235 500.91669
494.0 0.002024 191.33028 500.07547
496.0 0.002016 191.49876 499.06750
503.0 0.001988 191.66771 497.89996
507.0 0.001972 191.83723 496.59448
545.0 0.001835 192.00720 495.18735
526.0 0.001901 192.17770 493.72958
461.0 0.002169 192.34877 492.28528
529.0 0.001890 192.52031 490.92880
521.0 0.001919 192.69241 489.74295
512.0 0.001953 192.86499 488.81491
488.0 0.002049 193.03815 488.23334
524.0 0.001908 193.21176 488.03458
497.0 0.002012 193.38596 488.40204
546.0 0.001832 193.56062 489.36166
524.0 0.001908 193.73581 490.98203
508.0 0.001969 193.91159 493.32367
516.0 0.001938 194.08784 496.43829
514.0 0.001946 194.26468 500.37000
532.0 0.001880 194.44199 505.15494
527.0 0.001898 194.61989 510.82327
516.0 0.001938 194.79826 517.39954
549.0 0.001821 194.97716 524.90497
507.0 0.001972 195.15666 533.35748
544.0 0.001838 195.33662 542.77252
560.0 0.001786 195.51720 553.16467
566.0 0.001767 195.69824 564.54382
590.0 0.001695 195.87990 576.91669
596.0 0.001678 196.06201 590.28387
623.0 0.001605 196.24475 604.63696
609.0 . . .
_pd_meas_number_of_points        5001
_pd_proc_number_of_points        5001
_reflns_number_total             204
_reflns_limit_h_min              0
_reflns_limit_h_max              5
_reflns_limit_k_min              0
_reflns_limit_k_max              6
_reflns_limit_l_min              0
_reflns_limit_l_max              12
_reflns_d_resolution_high        0.944
_reflns_d_resolution_low         4.765
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
####################################################################### 
# 
# 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_4%EU_publ
_database_code_depnum_ccdc_archive 'CCDC 1033000'
_audit_update_record             
;
2014-12-23 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

_pd_block_id                     2014-08-13T14:31|4%EU|Icamira|Rigaku

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2014-08-13T14:31

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details          
; ?
;
_pd_proc_ls_special_details      
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_constraints    ?

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate               1
_pd_prep_pressure                100
_pd_prep_temperature             298
_pd_char_colour                  white
_refine_ls_shift/su_max          0.10
_refine_ls_shift/su_mean         0.02
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     18
_refine_ls_goodness_of_fit_all   1.97
_refine_ls_number_restraints     0
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     irregular
_chemical_name_systematic        xx
_chemical_name_common            'Calcium europium tungstate'
_chemical_formula_moiety         'Ca0.96 Eu0.04 O4 W'
_chemical_formula_structural     'Ca0.96 Eu0.04 O4 W'
_chemical_formula_analytical     'Ca0.96 Eu0.04 O4 W'
_chemical_melting_point          1886
_chemical_compound_source        Scheelite
_symmetry_space_group_name_Hall  -I4ad
_exptl_crystal_F_000             276
_exptl_crystal_density_diffrn    6.12
_exptl_crystal_density_meas      6.12
_exptl_crystal_density_method    'not measured'
_cell_measurement_temperature    298
_cell_special_details            xx
_geom_special_details            xx

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    xx


#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   
'from C:/Ref_CaWO4/CW-4%Eu/EntryWithCollCode18135.cif'
_cell_length_a                   5.24682(4)
_cell_length_b                   5.24682
_cell_length_c                   11.38143(16)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     313.321(7)
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y+3/4,+x+1/4,+z+1/4
3 -x+1/2,-y,+z+1/2
4 +y+3/4,-x+3/4,+z+3/4
-1 -x,-y,-z
-2 +y+1/4,-x+3/4,-z+3/4
-3 +x+1/2,+y,-z+1/2
-4 -y+1/4,+x+1/4,-z+1/4
101 +x+1/2,+y+1/2,+z+1/2
102 -y+1/4,+x+3/4,+z+3/4
103 -x,-y+1/2,+z
104 +y+1/4,-x+1/4,+z+1/4
-101 -x+1/2,-y+1/2,-z+1/2
-102 +y+3/4,-x+1/4,-z+1/4
-103 +x,+y+1/2,-z
-104 -y+3/4,+x+3/4,-z+3/4

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ca Ca1 0.0 0.25 0.625 0.96289 Uiso 0.01306 4
W W1 0.0 0.25 0.125 1.0 Uiso 0.01342 4
O O1 0.15111 0.01461 0.2089 1.0 Uiso 0.02403 16
Eu EU1 0.0 0.25 0.625 0.03711 Uiso 0.03426 4

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'Ca0.96 Eu0.04 O4 W'
_chemical_formula_weight         292.08
_cell_formula_units_Z            4

# 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
Ca1 Ca1 3.870190(30) . 2_455 N
Ca1 Ca1 3.870190(30) . 2_555 N
Ca1 Ca1 3.870190(30) . 4_444 N
Ca1 Ca1 3.870190(30) . 4_454 N
Ca1 W1 3.710060(30) . 3_455 N
Ca1 W1 3.710060(30) . 3_465 N
Ca1 W1 3.710060(30) . 3_555 N
Ca1 W1 3.710060(30) . 3_565 N
Ca1 O1 2.475840(20) . 2_455 N
Ca1 O1 2.488040(20) . 3_555 N
Ca1 O1 2.475840(20) . -1_556 N
Ca1 O1 2.488040(20) . -2_555 N
Ca1 O1 2.488040(20) . 101_455 N
Ca1 O1 2.475840(20) . 104_555 N
Ca1 EU1 3.870190(30) . 2_455 N
Ca1 EU1 3.870190(30) . 2_555 N
Ca1 EU1 3.870190(30) . 4_444 N
Ca1 EU1 3.870190(30) . 4_454 N
W1 Ca1 3.710060(30) . 3_454 N
W1 Ca1 3.710060(30) . 3_464 N
W1 Ca1 3.710060(30) . 3_554 N
W1 Ca1 3.710060(30) . 3_564 N
W1 EU1 3.710060(30) . 3_454 N
W1 EU1 3.710060(30) . 3_464 N
W1 EU1 3.710060(30) . 3_554 N
W1 EU1 3.710060(30) . 3_564 N
O1 Ca1 2.488040(20) . 3_554 N
O1 Ca1 2.475840(20) . 4_444 N
O1 W1 1.750980(10) . 1_555 N
O1 EU1 2.488040(20) . 3_554 N
O1 EU1 2.475840(20) . 4_444 N
EU1 Ca1 3.870190(30) . 2_455 N
EU1 Ca1 3.870190(30) . 2_555 N
EU1 Ca1 3.870190(30) . 4_444 N
EU1 Ca1 3.870190(30) . 4_454 N
EU1 W1 3.710060(30) . 3_455 N
EU1 W1 3.710060(30) . 3_465 N
EU1 W1 3.710060(30) . 3_555 N
EU1 W1 3.710060(30) . 3_565 N
EU1 O1 2.475840(20) . 2_455 N
EU1 O1 2.488040(20) . 3_555 N
EU1 O1 2.475840(20) . -1_556 N
EU1 O1 2.488040(20) . -2_555 N
EU1 O1 2.488040(20) . 101_455 N
EU1 O1 2.475840(20) . 104_555 N
EU1 EU1 3.870190(30) . 2_455 N
EU1 EU1 3.870190(30) . 2_555 N
EU1 EU1 3.870190(30) . 4_444 N
EU1 EU1 3.870190(30) . 4_454 N

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
Ca1 Ca1 Ca1 85.3519(9) 2_455 . 2_555 N
Ca1 Ca1 Ca1 122.7189(6) 2_455 . 4_444 N
Ca1 Ca1 Ca1 122.7189(6) 2_455 . 4_454 N
Ca1 Ca1 O1 100.4422(9) 2_455 . 2_455 N
Ca1 Ca1 O1 102.5059(7) 2_455 . 3_555 N
Ca1 Ca1 O1 38.8829(4) 2_455 . -1_556 N
Ca1 Ca1 O1 131.33250(10) 2_455 . -2_555 N
Ca1 Ca1 O1 38.6568 2_455 . 101_455 N
Ca1 Ca1 EU1 0.0 2_455 . 2_455 N
Ca1 Ca1 EU1 85.3519(9) 2_455 . 2_555 N
Ca1 Ca1 EU1 122.7189(6) 2_455 . 4_444 N
Ca1 Ca1 EU1 122.7189(6) 2_455 . 4_454 N
Ca1 Ca1 Ca1 122.7189(6) 2_555 . 4_444 N
Ca1 Ca1 Ca1 122.7189(6) 2_555 . 4_454 N
Ca1 Ca1 O1 160.29930(20) 2_555 . 2_455 N
Ca1 Ca1 O1 38.6568 2_555 . 3_555 N
Ca1 Ca1 O1 69.8621(7) 2_555 . -1_556 N
Ca1 Ca1 O1 84.4873(6) 2_555 . -2_555 N
Ca1 Ca1 O1 102.5059(7) 2_555 . 101_455 N
Ca1 Ca1 O1 131.33250(10) 2_555 . -104_445 N
Ca1 Ca1 EU1 85.3519(9) 2_555 . 2_455 N
Ca1 Ca1 EU1 0.0 2_555 . 2_555 N
Ca1 Ca1 EU1 122.7189(6) 2_555 . 4_444 N
Ca1 Ca1 EU1 122.7189(6) 2_555 . 4_454 N
Ca1 Ca1 Ca1 85.3519(9) 4_444 . 4_454 N
Ca1 Ca1 O1 69.8621(7) 4_444 . 2_455 N
Ca1 Ca1 O1 84.4873(6) 4_444 . 3_555 N
Ca1 Ca1 O1 100.4422(9) 4_444 . -1_556 N
Ca1 Ca1 O1 102.5059(7) 4_444 . -2_555 N
Ca1 Ca1 O1 131.33250(10) 4_444 . 101_455 N
Ca1 Ca1 EU1 122.7189(6) 4_444 . 2_455 N
Ca1 Ca1 EU1 122.7189(6) 4_444 . 2_555 N
Ca1 Ca1 EU1 0.0 4_444 . 4_444 N
Ca1 Ca1 EU1 85.3519(9) 4_444 . 4_454 N
Ca1 Ca1 O1 38.8829(4) 4_454 . 2_455 N
Ca1 Ca1 O1 131.33250(10) 4_454 . 3_555 N
Ca1 Ca1 O1 160.29930(20) 4_454 . -1_556 N
Ca1 Ca1 O1 38.6568 4_454 . -2_555 N
Ca1 Ca1 O1 84.4873(6) 4_454 . 101_455 N
Ca1 Ca1 O1 69.8621(7) 4_454 . 104_333 N
Ca1 Ca1 O1 102.5059(7) 4_454 . -104_445 N
Ca1 Ca1 EU1 122.7189(6) 4_454 . 2_455 N
Ca1 Ca1 EU1 122.7189(6) 4_454 . 2_555 N
Ca1 Ca1 EU1 85.3519(9) 4_454 . 4_444 N
Ca1 Ca1 EU1 0.0 4_454 . 4_454 N
O1 Ca1 O1 152.16890(10) 2_455 . 3_555 N
O1 Ca1 O1 125.6615(6) 2_455 . -1_556 N
O1 Ca1 O1 77.5397(4) 2_455 . -2_555 N
O1 Ca1 O1 72.6499(8) 2_455 . 101_455 N
O1 Ca1 O1 68.26250(30) 2_455 . -104_445 N
O1 Ca1 EU1 100.4422(9) 2_455 . 2_455 N
O1 Ca1 EU1 160.29930(20) 2_455 . 2_555 N
O1 Ca1 EU1 69.8621(7) 2_455 . 4_444 N
O1 Ca1 EU1 38.8829(4) 2_455 . 4_454 N
O1 Ca1 O1 68.26250(30) 3_555 . -1_556 N
O1 Ca1 O1 98.47130(20) 3_555 . -2_555 N
O1 Ca1 O1 134.8596(7) 3_555 . 101_455 N
O1 Ca1 O1 98.47130(20) 3_555 . -104_445 N
O1 Ca1 EU1 102.5059(7) 3_555 . 2_455 N
O1 Ca1 EU1 38.6568 3_555 . 2_555 N
O1 Ca1 EU1 84.4873(6) 3_555 . 4_444 N
O1 Ca1 EU1 131.33250(10) 3_555 . 4_454 N
O1 Ca1 O1 152.16879(10) -1_556 . -2_555 N
O1 Ca1 O1 77.5397(4) -1_556 . 101_455 N
O1 Ca1 O1 72.6499(8) -1_556 . -104_445 N
O1 Ca1 EU1 38.8829(4) -1_556 . 2_455 N
O1 Ca1 EU1 69.8621(7) -1_556 . 2_555 N
O1 Ca1 EU1 100.4422(9) -1_556 . 4_444 N
O1 Ca1 EU1 160.29930(20) -1_556 . 4_454 N
O1 Ca1 O1 98.47130(20) -2_555 . 101_455 N
O1 Ca1 O1 134.8596(7) -2_555 . -104_445 N
O1 Ca1 EU1 38.6568 -2_766 . 4_454 N
O1 Ca1 O1 98.47130(20) 101_455 . -104_445 N
O1 Ca1 EU1 38.6568 101_455 . 2_455 N
O1 Ca1 EU1 102.5059(7) 101_455 . 2_555 N
O1 Ca1 EU1 131.33250(10) 101_455 . 4_444 N
O1 Ca1 EU1 84.4873(6) 101_455 . 4_454 N
O1 Ca1 EU1 84.4873(6) -104_656 . 2_455 N
O1 Ca1 EU1 38.6568 -104_656 . 4_444 N
EU1 Ca1 EU1 85.3519(9) 2_455 . 2_555 N
EU1 Ca1 EU1 122.7189(6) 2_455 . 4_444 N
EU1 Ca1 EU1 122.7189(6) 2_455 . 4_454 N
EU1 Ca1 EU1 122.7189(6) 2_555 . 4_444 N
EU1 Ca1 EU1 122.7189(6) 2_555 . 4_454 N
EU1 Ca1 EU1 85.3519(9) 4_444 . 4_454 N
O1 W1 O1 107.3038(4) 1_555 . -4_555 N
Ca1 O1 Ca1 102.4603(4) 3_554 . 4_444 N
Ca1 O1 W1 121.1594(7) 3_554 . 1_555 N
Ca1 O1 EU1 0.0 3_554 . 3_554 N
Ca1 O1 EU1 102.4603(4) 3_554 . 4_444 N
Ca1 O1 W1 131.83170(30) 4_444 . 1_555 N
Ca1 O1 EU1 102.4603(4) 4_444 . 3_554 N
Ca1 O1 EU1 0.0 4_444 . 4_444 N
W1 O1 EU1 121.1594(7) 1_555 . 3_554 N
W1 O1 EU1 131.83170(30) 1_555 . 4_444 N
EU1 O1 EU1 102.4603(4) 3_554 . 4_444 N
Ca1 EU1 Ca1 85.3519(9) 2_455 . 2_555 N
Ca1 EU1 Ca1 122.7189(6) 2_455 . 4_444 N
Ca1 EU1 Ca1 122.7189(6) 2_455 . 4_454 N
Ca1 EU1 O1 100.4422(9) 2_455 . 2_455 N
Ca1 EU1 O1 102.5059(7) 2_455 . 3_555 N
Ca1 EU1 O1 38.8829(4) 2_455 . -1_556 N
Ca1 EU1 O1 131.33250(10) 2_455 . -2_555 N
Ca1 EU1 O1 38.6568 2_455 . 101_455 N
Ca1 EU1 O1 84.4873(6) 2_455 . -104_445 N
Ca1 EU1 EU1 0.0 2_455 . 2_455 N
Ca1 EU1 EU1 85.3519(9) 2_455 . 2_555 N
Ca1 EU1 EU1 122.7189(6) 2_455 . 4_444 N
Ca1 EU1 EU1 122.7189(6) 2_455 . 4_454 N
Ca1 EU1 Ca1 122.7189(6) 2_555 . 4_444 N
Ca1 EU1 Ca1 122.7189(6) 2_555 . 4_454 N
Ca1 EU1 O1 160.29930(20) 2_555 . 2_455 N
Ca1 EU1 O1 38.6568 2_555 . 3_555 N
Ca1 EU1 O1 69.8621(7) 2_555 . -1_556 N
Ca1 EU1 O1 84.4873(6) 2_555 . -2_555 N
Ca1 EU1 O1 102.5059(7) 2_555 . 101_455 N
Ca1 EU1 O1 131.33250(10) 2_555 . -104_445 N
Ca1 EU1 EU1 85.3519(9) 2_555 . 2_455 N
Ca1 EU1 EU1 0.0 2_555 . 2_555 N
Ca1 EU1 EU1 122.7189(6) 2_555 . 4_444 N
Ca1 EU1 EU1 122.7189(6) 2_555 . 4_454 N
Ca1 EU1 Ca1 85.3519(9) 4_444 . 4_454 N
Ca1 EU1 O1 69.8621(7) 4_444 . 2_455 N
Ca1 EU1 O1 84.4873(6) 4_444 . 3_555 N
Ca1 EU1 O1 100.4422(9) 4_444 . -1_556 N
Ca1 EU1 O1 102.5059(7) 4_444 . -2_555 N
Ca1 EU1 O1 131.33250(10) 4_444 . 101_455 N
Ca1 EU1 O1 38.6568 4_444 . -104_445 N
Ca1 EU1 EU1 122.7189(6) 4_444 . 2_455 N
Ca1 EU1 EU1 122.7189(6) 4_444 . 2_555 N
Ca1 EU1 EU1 0.0 4_444 . 4_444 N
Ca1 EU1 EU1 85.3519(9) 4_444 . 4_454 N
Ca1 EU1 O1 38.8829(4) 4_454 . 2_455 N
Ca1 EU1 O1 131.33250(10) 4_454 . 3_555 N
Ca1 EU1 O1 160.29930(20) 4_454 . -1_556 N
Ca1 EU1 O1 38.6568 4_454 . -2_555 N
Ca1 EU1 O1 84.4873(6) 4_454 . 101_455 N
Ca1 EU1 O1 69.8621(7) 4_454 . 104_333 N
Ca1 EU1 O1 102.5059(7) 4_454 . -104_445 N
Ca1 EU1 EU1 122.7189(6) 4_454 . 2_455 N
Ca1 EU1 EU1 122.7189(6) 4_454 . 2_555 N
Ca1 EU1 EU1 85.3519(9) 4_454 . 4_444 N
Ca1 EU1 EU1 0.0 4_454 . 4_454 N
O1 EU1 O1 152.16890(10) 2_455 . 3_555 N
O1 EU1 O1 125.6615(6) 2_455 . -1_556 N
O1 EU1 O1 77.5397(4) 2_455 . -2_555 N
O1 EU1 O1 72.6499(8) 2_455 . 101_455 N
O1 EU1 O1 68.26250(30) 2_455 . -104_445 N
O1 EU1 EU1 100.4422(9) 2_455 . 2_455 N
O1 EU1 EU1 160.29930(20) 2_455 . 2_555 N
O1 EU1 EU1 69.8621(7) 2_455 . 4_444 N
O1 EU1 EU1 38.8829(4) 2_455 . 4_454 N
O1 EU1 O1 68.26250(30) 3_555 . -1_556 N
O1 EU1 O1 98.47130(20) 3_555 . -2_555 N
O1 EU1 O1 134.8596(7) 3_555 . 101_455 N
O1 EU1 O1 98.47130(20) 3_555 . -104_445 N
O1 EU1 EU1 102.5059(7) 3_555 . 2_455 N
O1 EU1 EU1 38.6568 3_555 . 2_555 N
O1 EU1 EU1 84.4873(6) 3_555 . 4_444 N
O1 EU1 EU1 131.33250(10) 3_555 . 4_454 N
O1 EU1 O1 152.16879(10) -1_556 . -2_555 N
O1 EU1 O1 77.5397(4) -1_556 . 101_455 N
O1 EU1 O1 72.6499(8) -1_556 . -104_445 N
O1 EU1 EU1 38.8829(4) -1_556 . 2_455 N
O1 EU1 EU1 69.8621(7) -1_556 . 2_555 N
O1 EU1 EU1 100.4422(9) -1_556 . 4_444 N
O1 EU1 EU1 160.29930(20) -1_556 . 4_454 N
O1 EU1 O1 98.47130(20) -2_555 . 101_455 N
O1 EU1 O1 134.8596(7) -2_555 . -104_445 N
O1 EU1 EU1 38.6568 -2_766 . 4_454 N
O1 EU1 O1 98.47130(20) 101_455 . -104_445 N
O1 EU1 EU1 38.6568 101_455 . 2_455 N
O1 EU1 EU1 102.5059(7) 101_455 . 2_555 N
O1 EU1 EU1 131.33250(10) 101_455 . 4_444 N
O1 EU1 EU1 84.4873(6) 101_455 . 4_454 N
O1 EU1 EU1 84.4873(6) -104_656 . 2_455 N
O1 EU1 EU1 38.6568 -104_656 . 4_444 N
EU1 EU1 EU1 85.3519(9) 2_455 . 2_555 N
EU1 EU1 EU1 122.7189(6) 2_455 . 4_444 N
EU1 EU1 EU1 122.7189(6) 2_455 . 4_454 N
EU1 EU1 EU1 122.7189(6) 2_555 . 4_444 N
EU1 EU1 EU1 122.7189(6) 2_555 . 4_454 N
EU1 EU1 EU1 85.3519(9) 4_444 . 4_454 N

# Powder diffraction data for histogram  1
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   Cu
_diffrn_source_target            Cu
_diffrn_source_type              Copper
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_detector                 scintillation
_diffrn_detector_type            scintillation
_pd_meas_scan_method             disp
_pd_meas_special_details         
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       Jade
_computing_data_reduction        Jade

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     Jade

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator  xx

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.
_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 10. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; ?
;

_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'

_pd_spec_shape                   ? # options are 'cylinder'
# 'flat_sheet' or 'irregular'


loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_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_source
Ca 3.852 0.000 0.000 15.6348 -0.0074 7.95180 0.60890 8.43720 10.3116 0.85370
25.9905 -14.875 International_Tables_Vol_C
W 4.0 0.000 0.000 29.4936 1.42755 19.3763 0.10462 13.0544 5.93667 5.06412
11.1972 1.01074 International_Tables_Vol_C
O 16.0 0.000 0.000 3.76936 15.0797 2.53342 6.30430 1.91579 40.3445 1.55094
0.31291 0.22789 International_Tables_Vol_C
Eu 0.148 0.000 0.000 24.6274 2.38790 19.0886 0.19420 13.7603 13.7546 2.92270
123.174 2.57450 International_Tables_Vol_C
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.5

loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540500 1.000 CuK\a 1
1.544300 0.500 CuK\a 2
_refine_ls_R_factor_all          0.0472
_refine_ls_wR_factor_gt          0.0633
_refine_ls_R_factor_gt           0.0322
_refine_ls_R_Fsqd_factor         0.02350
_refine_ls_goodness_of_fit_ref   1.97

_pd_proc_ls_background_function  
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:    235.825     2:   -96.3610     3:    58.8736     4:   -16.6930    
      5:    13.0885     6:    2.54907    
;

_exptl_absorpt_process_details   
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.53915        0.37748    
Correction is refined.
;
_exptl_absorpt_correction_T_min  0.68270
_exptl_absorpt_correction_T_max  0.97834
_pd_proc_ls_profile_function     
;
 CW Profile function number 4 with  17 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =    0.000 #2(GV)   =   31.781 #3(GW)   =    7.596
 #4(GP)   =    0.000 #5(LX)   =   15.722 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =  -7.1615 #9(sfec) =     0.00
 #10(S/L) =   0.0134 #11(H/L) =   0.0082 #12(eta) =   0.7500
 #13(S400 ) =  1.4E+00 #14(S004 ) =  7.8E-03 #15(S220 ) =  1.2E+00
 #16(S202 ) =  3.5E-01 #17(S310 ) =  0.0E+00
 Peak tails are ignored  where the intensity is below 0.0003 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff          0.00030
_pd_proc_info_datetime           2014-10-03T14:31:47
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        10.0
_pd_meas_2theta_range_max        110.0
_pd_meas_2theta_range_inc        0.02
_pd_proc_2theta_range_min        10.0
_pd_proc_2theta_range_max        110.0
_pd_proc_2theta_range_inc        0.02

loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
557.0 0.001795 418.29202 418.28104
465.0 0.002151 418.04099 418.03012
496.0 0.002016 417.79007 417.77930
484.0 0.002066 417.53937 417.52869
498.0 0.002008 417.28891 417.27829
465.0 0.002151 417.03854 417.02808
510.0 0.001961 416.78845 416.77811
465.0 0.002151 416.53848 416.52826
488.0 0.002049 416.28873 416.27856
452.0 0.002212 416.03915 416.02908
476.0 0.002101 415.78979 415.77988
475.0 0.002105 415.54062 415.53073
480.0 0.002083 415.29156 415.28183
464.0 0.002155 415.04279 415.03311
451.0 0.002217 414.79413 414.78458
499.0 0.002004 414.54568 414.53625
472.0 0.002119 414.29742 414.28812
485.0 0.002062 414.04935 414.04010
474.0 0.002110 413.80145 413.79236
472.0 0.002119 413.55383 413.54477
486.0 0.002058 413.30624 413.29733
481.0 0.002079 413.05893 413.05008
467.0 0.002141 412.81186 412.80307
446.0 0.002242 412.56485 412.55621
418.0 0.002392 412.31812 412.30957
480.0 0.002083 412.07150 412.06305
482.0 0.002075 411.82513 411.81677
455.0 0.002198 411.57895 411.57065
466.0 0.002146 411.33292 411.32474
455.0 0.002198 411.08710 411.07901
458.0 0.002183 410.84140 410.83347
477.0 0.002096 410.59598 410.58813
483.0 0.002070 410.35071 410.34293
487.0 0.002053 410.10562 410.09796
466.0 0.002146 409.86072 409.85315
464.0 0.002155 409.61600 409.60849
471.0 0.002123 409.37146 409.36407
478.0 0.002092 409.12717 409.11987
488.0 0.002049 408.88300 408.87579
492.0 0.002033 408.63901 408.63193
481.0 0.002079 408.39523 408.38824
459.0 0.002179 408.15167 408.14471
431.0 0.002320 407.90820 407.90140
406.0 0.002463 407.66501 407.65826
425.0 0.002353 407.42197 407.41534
447.0 0.002237 407.17911 407.17255
431.0 0.002320 406.93646 406.92999
446.0 0.002242 406.69397 406.68759
504.0 0.001984 406.45166 406.44537
430.0 0.002326 406.20953 406.20340
455.0 0.002198 405.96759 405.96155
431.0 0.002320 405.72589 405.71985
437.0 0.002288 405.48428 405.47839
426.0 0.002347 405.24295 405.23712
423.0 0.002364 405.00177 404.99603
424.0 0.002358 404.76074 404.75513
381.0 0.002625 404.51993 404.51437
439.0 0.002278 404.27933 404.27386
446.0 0.002242 404.03888 404.03351
456.0 0.002193 403.79858 403.79330
417.0 0.002398 403.55850 403.55334
441.0 0.002268 403.31860 403.31354
426.0 0.002347 403.07892 403.07391
405.0 0.002469 402.83939 402.83447
464.0 0.002155 402.60004 402.59521
405.0 0.002469 402.36090 402.35611
401.0 0.002494 402.12195 402.11728
444.0 0.002252 401.88315 401.87857
424.0 0.002358 401.64453 401.64008
384.0 0.002604 401.40613 401.40173
438.0 0.002283 401.16788 401.16357
441.0 0.002268 400.92984 400.92560
440.0 0.002273 400.69199 400.68781
459.0 0.002179 400.45428 400.45026
405.0 0.002469 400.21680 400.21283
387.0 0.002584 399.97952 399.97565
440.0 0.002273 399.74237 399.73859
424.0 0.002358 399.50537 399.50171
421.0 0.002375 399.26868 399.26501
401.0 0.002494 399.03207 399.02856
387.0 0.002584 398.79572 398.79221
447.0 0.002237 398.55951 398.55612
437.0 0.002288 398.32346 398.32016
442.0 0.002262 398.08765 398.08438
412.0 0.002427 397.85196 397.84882
425.0 0.002353 397.61649 397.61346
438.0 0.002283 397.38120 397.37820
413.0 0.002421 397.14609 397.14319
432.0 0.002315 396.91116 396.90836
411.0 0.002433 396.67642 396.67371
425.0 0.002353 396.44183 396.43921
413.0 0.002421 396.20749 396.20493
417.0 0.002398 395.97327 395.97083
415.0 0.002410 395.73932 395.73688
379.0 0.002639 395.50546 395.50314
413.0 0.002421 395.27179 395.26956
393.0 0.002545 395.03833 395.03613
384.0 0.002604 394.80508 394.80298
445.0 0.002247 394.57199 394.56998
396.0 0.002525 394.33911 394.33716
412.0 0.002427 394.10635 394.10452
419.0 0.002387 393.87378 393.87204
380.0 0.002632 393.64142 393.63971
369.0 0.002710 393.40921 393.40762
391.0 0.002558 393.17725 393.17572
361.0 0.002770 392.94543 392.94397
395.0 0.002532 392.71384 392.71243
365.0 0.002740 392.48233 392.48102
383.0 0.002611 392.25107 392.24988
358.0 0.002793 392.01999 392.01883
399.0 0.002506 391.78906 391.78796
392.0 0.002551 391.55832 391.55737
375.0 0.002667 391.32782 391.32693
406.0 0.002463 391.09741 391.09659
410.0 0.002439 390.86725 390.86652
374.0 0.002674 390.63724 390.63663
409.0 0.002445 390.40750 394.79211
384.0 0.002604 390.17780 394.59033
377.0 0.002653 389.94836 396.56836
385.0 0.002597 389.71909 396.38132
371.0 0.002695 389.49005 396.19482
414.0 0.002415 389.26108 396.00891
408.0 0.002451 389.03238 395.82361
391.0 0.002558 388.80383 395.63892
406.0 0.002463 388.57550 395.45486
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356.0 0.002809 183.54396 357.69354
325.0 0.003077 183.61754 355.11215
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537.0 0.001862 190.56398 583.88855
575.0 0.001739 190.65421 587.67194
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578.0 0.001730 193.16800 568.65527
560.0 0.001786 193.26401 565.50116
560.0 0.001786 193.36024 562.66931
598.0 0.001672 193.45674 560.20911
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537.0 0.001862 193.74738 554.96503
547.0 0.001828 193.84470 553.75940
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535.0 0.001869 194.13791 550.74530
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589.0 0.001698 194.43306 547.39612
547.0 0.001828 194.53189 546.07587
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580.0 0.001724 194.73016 543.19989
574.0 0.001742 194.82961 541.72162
551.0 0.001815 194.92924 540.28644
598.0 0.001672 195.02917 538.95795
561.0 0.001783 195.12927 537.80322
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573.0 0.001745 195.83612 540.03448
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545.0 0.001835 196.04005 545.51050
585.0 0.001709 196.14238 549.21826
569.0 0.001757 196.24486 553.59601
624.0 0.001603 196.34761 558.65875
599.0 0.001669 196.45056 564.42035
580.0 0.001724 196.55371 570.89557
599.0 0.001669 196.65714 578.10156
590.0 0.001695 196.76073 586.05725
640.0 0.001563 196.86459 594.78394
652.0 0.001534 196.96863 604.30396
618.0 0.001618 197.07295 614.63879
652.0 0.001534 197.17740 625.80865
626.0 0.001597 197.28217 637.82623
644.0 . . .
_pd_meas_number_of_points        5001
_pd_proc_number_of_points        5001
_reflns_number_total             204
_reflns_limit_h_min              0
_reflns_limit_h_max              5
_reflns_limit_k_min              0
_reflns_limit_k_max              5
_reflns_limit_l_min              0
_reflns_limit_l_max              12
_reflns_d_resolution_high        0.944
_reflns_d_resolution_low         4.765
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
