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

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

data_K-LTL
_database_code_depnum_ccdc_archive 'CCDC 1950850'
loop_
_audit_author_name
_audit_author_address
'Magdalena Lozinska'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-01-23 downloaded from the CCDC.
;

_pd_block_id                     2019-06-25T14:17|2A|y|n

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2019-06-25T14:17
# start Validation Reply Form
_vrf_RADNW01_2A_publ             
;
PROBLEM: The radiation wavelength lies outside the expected range
RESPONSE: K-Alpha1 was used
;
_vrf_PLAT075_2A_publ             
;
PROBLEM: Occupancy      1.023 Greater Than 1.0 for ......           K1     
RESPONSE: Refined occupancy
;
_vrf_PLAT601_2A_publ             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        332 Ang**3
RESPONSE: Porous structure
;
_vrf_PLAT702_2A_publ             
;
PROBLEM: Angle   Calc   179.48(6), Rep      180.00, Dev..       8.67 Sigma 
RESPONSE: Laboratory powder X-ray diffraction data
;
_vrf_PLAT902_2A_publ             
;
PROBLEM: No (Interpretable) Reflections Found in FCF ....     Please Check 
RESPONSE: Laboratory powder X-ray diffraction data
;

#=============================================================================
# 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               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_pd_char_colour                  white # use ICDD colour descriptions
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.00
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     61
_refine_ls_goodness_of_fit_all   1.51
_refine_ls_number_restraints     33
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    298

_cell_special_details            
; ?
;

_geom_special_details            ?

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

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

# 8. Phase information from GSAS

_pd_phase_name                   'from C:/gsas/MyWork-GSAS/LTL/MML759/LTL.cif'
_cell_length_a                   18.43881(16)
_cell_length_b                   18.43881
_cell_length_c                   7.48766(7)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_volume                     2204.66(4)
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 6/m m m'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 x-y,+x,+z
3 -y,x-y,+z
4 -x,-y,+z
5 y-x,-x,+z
6 +y,y-x,+z
7 y-x,+y,+z
8 -x,y-x,+z
9 -y,-x,+z
10 x-y,-y,+z
11 +x,x-y,+z
12 +y,+x,+z
-1 -x,-y,-z
-2 y-x,-x,-z
-3 +y,y-x,-z
-4 +x,+y,-z
-5 x-y,+x,-z
-6 -y,x-y,-z
-7 x-y,-y,-z
-8 +x,x-y,-z
-9 +y,+x,-z
-10 y-x,+y,-z
-11 -x,y-x,-z
-12 -y,-x,-z

# 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
K K1 0.3333 0.6667 0.5 1.023(5) Uiso 0.025 2
K K2 0.0 0.5 0.5 1.005(4) Uiso 0.025 3
K K3 0.0 0.31904(25) 0.0 0.6410(29) Uiso 0.025 6
O O1 0.0 0.2735(4) 0.5 1.0 Uiso 0.0008(4) 6
O O2 0.16534(20) 0.3307(4) 0.5 1.0 Uiso 0.0008(4) 6
O O3 0.26384(15) 0.52767(29) 0.2543(6) 1.0 Uiso 0.0008(4) 12
O O4 0.10256(22) 0.41453(22) 0.3243(4) 1.0 Uiso 0.0008(4) 24
O O5 0.42487(15) 0.84973(31) 0.2713(6) 1.0 Uiso 0.0008(4) 12
O O6 0.14649(28) 0.47819(28) 0.0 1.0 Uiso 0.0008(4) 12
Si SI1 0.09332(15) 0.35680(16) 0.5 0.75 Uiso 0.0008(4) 12
Al Al1 0.09332(15) 0.35680(16) 0.5 0.25 Uiso 0.0008(4) 12
Si SI2 0.16557(16) 0.49789(14) 0.21146(17) 0.75 Uiso 0.0008(4) 24
Al Al2 0.16557(16) 0.49789(14) 0.21146(17) 0.25 Uiso 0.0008(4) 24

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'Al0.13 K0.12 O Si0.38'
_chemical_formula_weight         34.74
_cell_formula_units_Z            72

# 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
K1 O3 2.883(5) . 1_555 N
K1 O3 2.883(5) . 3_665 N
K1 O3 2.882(5) . 5_565 N
K1 O3 2.882(5) . -2_566 N
K1 O3 2.883(5) . -4_556 N
K1 O3 2.883(5) . -6_666 N
K1 O5 3.387(5) . 1_555 N
K1 O5 3.387(5) . 3_665 N
K1 O5 3.389(5) . 5_565 N
K1 O5 3.389(5) . -2_566 N
K1 O5 3.387(5) . -4_556 N
K1 O5 3.387(5) . -6_666 N
K1 SI2 3.7808(22) . 1_555 N
K1 SI2 3.7816(22) . 3_665 N
K1 SI2 3.7801(22) . 5_565 N
K1 SI2 3.7816(22) . 7_555 N
K1 SI2 3.7808(22) . 9_665 N
K1 SI2 3.7801(22) . 11_565 N
K1 SI2 3.7801(22) . -2_566 N
K1 SI2 3.7808(22) . -4_556 N
K1 SI2 3.7816(22) . -6_666 N
K1 SI2 3.7801(22) . -8_566 N
K1 SI2 3.7816(22) . -10_556 N
K1 SI2 3.7808(22) . -12_666 N
K1 Al2 3.7808(22) . 1_555 N
K1 Al2 3.7816(22) . 3_665 N
K1 Al2 3.7801(22) . 5_565 N
K1 Al2 3.7816(22) . 7_555 N
K1 Al2 3.7808(22) . 9_665 N
K1 Al2 3.7801(22) . 11_565 N
K1 Al2 3.7801(22) . -2_566 N
K1 Al2 3.7808(22) . -4_556 N
K1 Al2 3.7816(22) . -6_666 N
K1 Al2 3.7801(22) . -8_566 N
K1 Al2 3.7816(22) . -10_556 N
K1 Al2 3.7808(22) . -12_666 N
K2 K3 5.0149(31) . 1_555 N
K2 K3 5.0149(31) . 1_556 N
K2 K3 5.0149(31) . 4_565 N
K2 K3 5.0149(31) . 4_566 N
K2 O4 3.2818(30) . 1_555 N
K2 O4 3.2818(30) . 4_565 N
K2 O4 3.2818(30) . 8_555 N
K2 O4 3.2818(30) . 11_565 N
K2 O4 3.2818(30) . -1_566 N
K2 O4 3.2818(30) . -4_556 N
K2 O4 3.2818(30) . -8_566 N
K2 O4 3.2818(30) . -11_556 N
K2 O5 2.948(5) . 3_665 N
K2 O5 2.948(5) . 6_455 N
K2 O5 2.948(5) . -3_456 N
K2 O5 2.948(5) . -6_666 N
K2 SI1 3.8048(24) . 1_555 N
K2 SI1 3.8048(24) . 4_565 N
K2 SI1 3.8048(24) . 8_555 N
K2 SI1 3.8048(24) . 11_565 N
K2 Al1 3.8048(24) . 1_555 N
K2 Al1 3.8048(24) . 4_565 N
K2 Al1 3.8048(24) . 8_555 N
K2 Al1 3.8048(24) . 11_565 N
K2 SI2 3.7562(20) . 1_555 N
K2 SI2 3.7562(20) . 4_565 N
K2 SI2 3.7562(20) . 8_555 N
K2 SI2 3.7562(20) . 11_565 N
K2 SI2 3.7562(20) . -1_566 N
K2 SI2 3.7562(20) . -4_556 N
K2 SI2 3.7562(20) . -8_566 N
K2 SI2 3.7562(20) . -11_556 N
K2 Al2 3.7562(20) . 1_555 N
K2 Al2 3.7562(20) . 4_565 N
K2 Al2 3.7562(20) . 8_555 N
K2 Al2 3.7562(20) . 11_565 N
K2 Al2 3.7562(20) . -1_566 N
K2 Al2 3.7562(20) . -4_556 N
K2 Al2 3.7562(20) . -8_566 N
K2 Al2 3.7562(20) . -11_556 N
K3 K2 5.0149(31) . 1_554 N
K3 K2 5.0149(31) . 1_555 N
K3 O4 3.040(4) . 1_555 N
K3 O4 3.040(4) . 8_555 N
K3 O4 3.040(4) . -4_555 N
K3 O4 3.040(4) . -11_555 N
K3 O6 2.825(5) . 1_555 N
K3 O6 2.825(5) . 8_555 N
K3 SI1 4.0329(9) . 1_554 N
K3 SI1 4.0329(9) . 1_555 N
K3 SI1 4.0329(9) . 8_554 N
K3 SI1 4.0329(9) . 8_555 N
K3 Al1 4.0329(9) . 1_554 N
K3 Al1 4.0329(9) . 1_555 N
K3 Al1 4.0329(9) . 8_554 N
K3 Al1 4.0329(9) . 8_555 N
K3 SI2 3.5545(32) . 1_555 N
K3 SI2 3.5545(32) . 8_555 N
K3 SI2 3.5545(32) . -4_555 N
K3 SI2 3.5545(32) . -11_555 N
K3 Al2 3.5545(32) . 1_555 N
K3 Al2 3.5545(32) . 8_555 N
K3 Al2 3.5545(32) . -4_555 N
K3 Al2 3.5545(32) . -11_555 N
O1 SI1 1.6364(34) . 1_555 N
O1 SI1 1.6364(34) . 8_555 N
O1 Al1 1.6364(34) . 1_555 N
O1 Al1 1.6364(34) . 8_555 N
O2 SI1 1.6233(29) . 1_555 N
O2 SI1 1.6232(29) . 7_555 N
O2 Al1 1.6233(29) . 1_555 N
O2 Al1 1.6232(29) . 7_555 N
O3 K1 2.883(5) . 1_555 N
O3 SI2 1.6408(31) . 1_555 N
O3 SI2 1.6408(31) . 7_555 N
O3 Al2 1.6408(31) . 1_555 N
O3 Al2 1.6408(31) . 7_555 N
O4 K2 3.2818(30) . 1_555 N
O4 K3 3.040(4) . 1_555 N
O4 SI1 1.6467(32) . 1_555 N
O4 Al1 1.6467(32) . 1_555 N
O4 SI2 1.625(4) . 1_555 N
O4 Al2 1.625(4) . 1_555 N
O5 K1 3.387(5) . 1_555 N
O5 K2 2.948(5) . 2_665 N
O5 SI2 1.6466(22) . 5_565 N
O5 SI2 1.6466(22) . 9_665 N
O5 Al2 1.6466(22) . 5_565 N
O5 Al2 1.6466(22) . 9_665 N
O6 K3 2.825(5) . 1_555 N
O6 SI2 1.6232(17) . 1_555 N
O6 SI2 1.6232(17) . -4_555 N
O6 Al2 1.6232(17) . 1_555 N
O6 Al2 1.6232(17) . -4_555 N
SI1 K2 3.8048(24) . 1_555 N
SI1 K3 4.0329(9) . 1_555 N
SI1 K3 4.0329(9) . 1_556 N
SI1 O1 1.6364(34) . 1_555 N
SI1 O2 1.6233(29) . 1_555 N
SI1 O4 1.6467(32) . 1_555 N
SI1 O4 1.6467(32) . -4_556 N
SI1 SI1 2.980(5) . 8_555 N
SI1 Al1 2.980(5) . 8_555 N
Al1 K2 3.8048(24) . 1_555 N
Al1 K3 4.0329(9) . 1_555 N
Al1 K3 4.0329(9) . 1_556 N
Al1 O1 1.6364(34) . 1_555 N
Al1 O2 1.6233(29) . 1_555 N
Al1 O4 1.6467(32) . 1_555 N
Al1 O4 1.6467(32) . -4_556 N
Al1 SI1 2.980(5) . 8_555 N
Al1 Al1 3.137(5) . 7_555 N
Al1 Al1 2.980(5) . 8_555 N
Al1 Al2 3.1216(25) . 1_555 N
Al1 Al2 3.1216(25) . -4_556 N
SI2 K1 3.7808(22) . 1_555 N
SI2 K2 3.7562(20) . 1_555 N
SI2 K3 3.5545(32) . 1_555 N
SI2 O3 1.6408(31) . 1_555 N
SI2 O4 1.625(4) . 1_555 N
SI2 O5 1.6466(22) . 3_665 N
SI2 O6 1.6232(17) . 1_555 N
SI2 Al2 3.075(5) . 7_555 N
Al2 K1 3.7808(22) . 1_555 N
Al2 K2 3.7562(20) . 1_555 N
Al2 K3 3.5545(32) . 1_555 N
Al2 O3 1.6408(31) . 1_555 N
Al2 O4 1.625(4) . 1_555 N
Al2 O5 1.6466(22) . 3_665 N
Al2 O6 1.6232(17) . 1_555 N
Al2 Al1 3.1216(25) . 1_555 N
Al2 SI2 3.075(5) . 7_555 N
Al2 Al2 3.075(5) . 7_555 N
Al2 Al2 3.131(4) . 11_565 N
Al2 Al2 3.1667(26) . -4_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
O3 K1 O3 83.62(13) 1_555 . 3_665 N
O3 K1 O3 83.64(13) 1_555 . 5_565 N
O3 K1 O3 134.74(6) 1_555 . -2_566 N
O3 K1 O3 79.29(18) 1_555 . -4_556 N
O3 K1 O3 134.68(6) 1_555 . -6_666 N
O3 K1 Al2 24.012(31) 1_555 . 1_555 N
O3 K1 Al2 68.80(4) 1_555 . 3_665 N
O3 K1 Al2 100.43(8) 1_555 . 5_565 N
O3 K1 Al2 23.999(31) 1_555 . 7_555 N
O3 K1 Al2 100.41(8) 1_555 . 9_665 N
O3 K1 Al2 68.83(4) 1_555 . 11_565 N
O3 K1 Al2 155.559(28) 1_555 . -2_566 N
O3 K1 Al2 79.38(8) 1_555 . -4_556 N
O3 K1 Al2 111.56(5) 1_555 . -6_666 N
O3 K1 Al2 111.60(5) 1_555 . -8_566 N
O3 K1 Al2 79.37(8) 1_555 . -10_556 N
O3 K1 Al2 155.496(28) 1_555 . -12_666 N
O3 K1 O3 83.64(13) 3_665 . 5_565 N
O3 K1 O3 134.74(6) 3_665 . -2_566 N
O3 K1 O3 134.68(6) 3_665 . -4_556 N
O3 K1 O3 79.29(18) 3_665 . -6_666 N
O3 K1 Al2 100.41(8) 3_665 . 1_555 N
O3 K1 Al2 24.001(31) 3_665 . 3_665 N
O3 K1 Al2 68.82(4) 3_665 . 5_565 N
O3 K1 Al2 68.80(4) 3_665 . 7_555 N
O3 K1 Al2 24.010(31) 3_665 . 9_665 N
O3 K1 Al2 100.43(8) 3_665 . 11_565 N
O3 K1 Al2 111.60(5) 3_665 . -2_566 N
O3 K1 Al2 155.497(28) 3_665 . -4_556 N
O3 K1 Al2 79.37(8) 3_665 . -6_666 N
O3 K1 Al2 155.558(28) 3_665 . -8_566 N
O3 K1 Al2 111.56(5) 3_665 . -10_556 N
O3 K1 Al2 79.38(8) 3_665 . -12_666 N
O3 K1 O3 79.33(18) 5_565 . -2_566 N
O3 K1 O3 134.74(6) 5_565 . -4_556 N
O3 K1 O3 134.74(6) 5_565 . -6_666 N
O3 K1 Al2 68.82(4) 5_565 . 1_555 N
O3 K1 Al2 100.42(8) 5_565 . 3_665 N
O3 K1 Al2 24.014(31) 5_565 . 5_565 N
O3 K1 Al2 100.42(8) 5_565 . 7_555 N
O3 K1 Al2 68.82(4) 5_565 . 9_665 N
O3 K1 Al2 24.013(31) 5_565 . 11_565 N
O3 K1 Al2 79.41(8) 5_565 . -2_566 N
O3 K1 Al2 111.61(5) 5_565 . -4_556 N
O3 K1 Al2 155.535(28) 5_565 . -6_666 N
O3 K1 Al2 79.41(8) 5_565 . -8_566 N
O3 K1 Al2 155.533(28) 5_565 . -10_556 N
O3 K1 Al2 111.61(5) 5_565 . -12_666 N
O3 K1 O3 83.64(13) -2_566 . -4_556 N
O3 K1 O3 83.64(13) -2_566 . -6_666 N
O3 K1 Al2 111.61(5) -2_566 . 1_555 N
O3 K1 Al2 155.535(28) -2_566 . 3_665 N
O3 K1 Al2 79.41(8) -2_566 . 5_565 N
O3 K1 Al2 155.533(28) -2_566 . 7_555 N
O3 K1 Al2 111.61(5) -2_566 . 9_665 N
O3 K1 Al2 79.41(8) -2_566 . 11_565 N
O3 K1 Al2 24.014(31) -2_566 . -2_566 N
O3 K1 Al2 68.82(4) -2_566 . -4_556 N
O3 K1 Al2 100.42(8) -2_566 . -6_666 N
O3 K1 Al2 24.013(31) -2_566 . -8_566 N
O3 K1 Al2 100.42(8) -2_566 . -10_556 N
O3 K1 Al2 68.82(4) -2_566 . -12_666 N
O3 K1 O3 83.62(13) -4_556 . -6_666 N
O3 K1 Al2 79.38(8) -4_556 . 1_555 N
O3 K1 Al2 111.56(5) -4_556 . 3_665 N
O3 K1 Al2 155.559(28) -4_556 . 5_565 N
O3 K1 Al2 79.37(8) -4_556 . 7_555 N
O3 K1 Al2 155.496(28) -4_556 . 9_665 N
O3 K1 Al2 111.60(5) -4_556 . 11_565 N
O3 K1 Al2 100.43(8) -4_556 . -2_566 N
O3 K1 Al2 24.012(31) -4_556 . -4_556 N
O3 K1 Al2 68.80(4) -4_556 . -6_666 N
O3 K1 Al2 68.83(4) -4_556 . -8_566 N
O3 K1 Al2 23.999(31) -4_556 . -10_556 N
O3 K1 Al2 100.41(8) -4_556 . -12_666 N
O3 K1 Al2 155.497(28) -6_666 . 1_555 N
O3 K1 Al2 79.37(8) -6_666 . 3_665 N
O3 K1 Al2 111.60(5) -6_666 . 5_565 N
O3 K1 Al2 111.56(5) -6_666 . 7_555 N
O3 K1 Al2 79.38(8) -6_666 . 9_665 N
O3 K1 Al2 155.558(28) -6_666 . 11_565 N
O3 K1 Al2 68.82(4) -6_666 . -2_566 N
O3 K1 Al2 100.41(8) -6_666 . -4_556 N
O3 K1 Al2 24.001(31) -6_666 . -6_666 N
O3 K1 Al2 100.43(8) -6_666 . -8_566 N
O3 K1 Al2 68.80(4) -6_666 . -10_556 N
O3 K1 Al2 24.010(31) -6_666 . -12_666 N
Al2 K1 Al2 90.57(4) 1_555 . 3_665 N
Al2 K1 Al2 90.60(4) 1_555 . 5_565 N
Al2 K1 Al2 47.98(6) 1_555 . 7_555 N
Al2 K1 Al2 110.30(6) 1_555 . 9_665 N
Al2 K1 Al2 48.92(6) 1_555 . 11_565 N
Al2 K1 Al2 131.575(17) 1_555 . -2_566 N
Al2 K1 Al2 69.70(6) 1_555 . -4_556 N
Al2 K1 Al2 131.524(17) 1_555 . -6_666 N
Al2 K1 Al2 89.78(6) 1_555 . -8_566 N
Al2 K1 Al2 89.06(5) 1_555 . -10_556 N
Al2 K1 Al2 180.0000(5) 1_555 . -12_666 N
Al2 K1 Al2 90.58(4) 3_665 . 5_565 N
Al2 K1 Al2 48.91(6) 3_665 . 7_555 N
Al2 K1 Al2 47.98(6) 3_665 . 9_665 N
Al2 K1 Al2 110.30(6) 3_665 . 11_565 N
Al2 K1 Al2 131.550(17) 3_665 . -2_566 N
Al2 K1 Al2 131.524(17) 3_665 . -4_556 N
Al2 K1 Al2 69.68(6) 3_665 . -6_666 N
Al2 K1 Al2 180.0000(5) 3_665 . -8_566 N
Al2 K1 Al2 89.74(6) 3_665 . -10_556 N
Al2 K1 Al2 89.06(5) 3_665 . -12_666 N
Al2 K1 Al2 110.30(6) 5_565 . 7_555 N
Al2 K1 Al2 48.92(6) 5_565 . 9_665 N
Al2 K1 Al2 47.99(6) 5_565 . 11_565 N
Al2 K1 Al2 69.72(6) 5_565 . -2_566 N
Al2 K1 Al2 131.575(17) 5_565 . -4_556 N
Al2 K1 Al2 131.550(17) 5_565 . -6_666 N
Al2 K1 Al2 89.09(5) 5_565 . -8_566 N
Al2 K1 Al2 180.0000(5) 5_565 . -10_556 N
Al2 K1 Al2 89.78(6) 5_565 . -12_666 N
Al2 K1 Al2 90.57(4) 7_555 . 9_665 N
Al2 K1 Al2 90.58(4) 7_555 . 11_565 N
Al2 K1 Al2 180.0000(5) 7_555 . -2_566 N
Al2 K1 Al2 89.06(5) 7_555 . -4_556 N
Al2 K1 Al2 89.74(6) 7_555 . -6_666 N
Al2 K1 Al2 131.550(17) 7_555 . -8_566 N
Al2 K1 Al2 69.68(6) 7_555 . -10_556 N
Al2 K1 Al2 131.524(17) 7_555 . -12_666 N
Al2 K1 Al2 90.60(4) 9_665 . 11_565 N
Al2 K1 Al2 89.78(6) 9_665 . -2_566 N
Al2 K1 Al2 180.0000(5) 9_665 . -4_556 N
Al2 K1 Al2 89.06(5) 9_665 . -6_666 N
Al2 K1 Al2 131.575(17) 9_665 . -8_566 N
Al2 K1 Al2 131.524(17) 9_665 . -10_556 N
Al2 K1 Al2 69.70(6) 9_665 . -12_666 N
Al2 K1 Al2 89.09(5) 11_565 . -2_566 N
Al2 K1 Al2 89.78(6) 11_565 . -4_556 N
Al2 K1 Al2 180.0000(5) 11_565 . -6_666 N
Al2 K1 Al2 69.72(6) 11_565 . -8_566 N
Al2 K1 Al2 131.550(17) 11_565 . -10_556 N
Al2 K1 Al2 131.575(17) 11_565 . -12_666 N
Al2 K1 Al2 90.60(4) -2_566 . -4_556 N
Al2 K1 Al2 90.58(4) -2_566 . -6_666 N
Al2 K1 Al2 47.99(6) -2_566 . -8_566 N
Al2 K1 Al2 110.30(6) -2_566 . -10_556 N
Al2 K1 Al2 48.92(6) -2_566 . -12_666 N
Al2 K1 Al2 90.57(4) -4_556 . -6_666 N
Al2 K1 Al2 48.92(6) -4_556 . -8_566 N
Al2 K1 Al2 47.98(6) -4_556 . -10_556 N
Al2 K1 Al2 110.30(6) -4_556 . -12_666 N
Al2 K1 Al2 110.30(6) -6_666 . -8_566 N
Al2 K1 Al2 48.91(6) -6_666 . -10_556 N
Al2 K1 Al2 47.98(6) -6_666 . -12_666 N
Al2 K1 Al2 90.58(4) -8_566 . -10_556 N
Al2 K1 Al2 90.60(4) -8_566 . -12_666 N
Al2 K1 Al2 90.57(4) -10_556 . -12_666 N
O5 K2 O5 108.98(18) 3_665 . 6_455 N
O5 K2 O5 180.0 3_665 . -3_456 N
O5 K2 O5 71.02(18) 3_665 . -6_666 N
O5 K2 Al1 71.41(4) 3_665 . 1_555 N
O5 K2 Al1 108.59(4) 3_665 . 4_565 N
O5 K2 Al1 108.59(4) 3_665 . 8_555 N
O5 K2 Al1 71.41(4) 3_665 . 11_565 N
O5 K2 Al2 24.90(4) 3_665 . 1_555 N
O5 K2 Al2 103.82(8) 3_665 . 4_565 N
O5 K2 Al2 103.82(8) 3_665 . 8_555 N
O5 K2 Al2 24.90(4) 3_665 . 11_565 N
O5 K2 Al2 155.10(4) 3_665 . -1_566 N
O5 K2 Al2 76.18(8) 3_665 . -4_556 N
O5 K2 Al2 76.18(8) 3_665 . -8_566 N
O5 K2 Al2 155.10(4) 3_665 . -11_556 N
O5 K2 O5 71.02(18) 6_455 . -3_456 N
O5 K2 O5 180.0 6_455 . -6_666 N
O5 K2 Al1 108.59(4) 6_455 . 1_555 N
O5 K2 Al1 71.41(4) 6_455 . 4_565 N
O5 K2 Al1 71.41(4) 6_455 . 8_555 N
O5 K2 Al1 108.59(4) 6_455 . 11_565 N
O5 K2 Al2 103.82(8) 6_455 . 1_555 N
O5 K2 Al2 24.90(4) 6_455 . 4_565 N
O5 K2 Al2 24.90(4) 6_455 . 8_555 N
O5 K2 Al2 103.82(8) 6_455 . 11_565 N
O5 K2 Al2 76.18(8) 6_455 . -1_566 N
O5 K2 Al2 155.10(4) 6_455 . -4_556 N
O5 K2 Al2 155.10(4) 6_455 . -8_566 N
O5 K2 Al2 76.18(8) 6_455 . -11_556 N
O5 K2 O5 108.98(18) -3_456 . -6_666 N
O5 K2 Al1 108.59(4) -3_456 . 1_555 N
O5 K2 Al1 71.41(4) -3_456 . 4_565 N
O5 K2 Al1 71.41(4) -3_456 . 8_555 N
O5 K2 Al1 108.59(4) -3_456 . 11_565 N
O5 K2 Al2 155.10(4) -3_456 . 1_555 N
O5 K2 Al2 76.18(8) -3_456 . 4_565 N
O5 K2 Al2 76.18(8) -3_456 . 8_555 N
O5 K2 Al2 155.10(4) -3_456 . 11_565 N
O5 K2 Al2 24.90(4) -3_456 . -1_566 N
O5 K2 Al2 103.82(8) -3_456 . -4_556 N
O5 K2 Al2 103.82(8) -3_456 . -8_566 N
O5 K2 Al2 24.90(4) -3_456 . -11_556 N
O5 K2 Al1 71.41(4) -6_666 . 1_555 N
O5 K2 Al1 108.59(4) -6_666 . 4_565 N
O5 K2 Al1 108.59(4) -6_666 . 8_555 N
O5 K2 Al1 71.41(4) -6_666 . 11_565 N
O5 K2 Al2 76.18(8) -6_666 . 1_555 N
O5 K2 Al2 155.10(4) -6_666 . 4_565 N
O5 K2 Al2 155.10(4) -6_666 . 8_555 N
O5 K2 Al2 76.18(8) -6_666 . 11_565 N
O5 K2 Al2 103.82(8) -6_666 . -1_566 N
O5 K2 Al2 24.90(4) -6_666 . -4_556 N
O5 K2 Al2 24.90(4) -6_666 . -8_566 N
O5 K2 Al2 103.82(8) -6_666 . -11_556 N
Al1 K2 Al1 180.0 1_555 . 4_565 N
Al1 K2 Al1 46.12(8) 1_555 . 8_555 N
Al1 K2 Al1 133.88(8) 1_555 . 11_565 N
Al1 K2 Al2 48.76(4) 1_555 . 1_555 N
Al1 K2 Al2 131.24(4) 1_555 . 4_565 N
Al1 K2 Al2 83.81(5) 1_555 . 8_555 N
Al1 K2 Al2 96.19(5) 1_555 . 11_565 N
Al1 K2 Al2 131.24(4) 1_555 . -1_566 N
Al1 K2 Al2 48.76(4) 1_555 . -4_556 N
Al1 K2 Al2 96.19(5) 1_555 . -8_566 N
Al1 K2 Al2 83.81(5) 1_555 . -11_556 N
Al1 K2 Al1 133.88(8) 4_565 . 8_555 N
Al1 K2 Al1 46.12(8) 4_565 . 11_565 N
Al1 K2 Al2 131.24(4) 4_565 . 1_555 N
Al1 K2 Al2 48.76(4) 4_565 . 4_565 N
Al1 K2 Al2 96.19(5) 4_565 . 8_555 N
Al1 K2 Al2 83.81(5) 4_565 . 11_565 N
Al1 K2 Al2 48.76(4) 4_565 . -1_566 N
Al1 K2 Al2 131.24(4) 4_565 . -4_556 N
Al1 K2 Al2 83.81(5) 4_565 . -8_566 N
Al1 K2 Al2 96.19(5) 4_565 . -11_556 N
Al1 K2 Al1 180.0 8_555 . 11_565 N
Al1 K2 Al2 83.81(5) 8_555 . 1_555 N
Al1 K2 Al2 96.19(5) 8_555 . 4_565 N
Al1 K2 Al2 48.76(4) 8_555 . 8_555 N
Al1 K2 Al2 131.24(4) 8_555 . 11_565 N
Al1 K2 Al2 96.19(5) 8_555 . -1_566 N
Al1 K2 Al2 83.81(5) 8_555 . -4_556 N
Al1 K2 Al2 131.24(4) 8_555 . -8_566 N
Al1 K2 Al2 48.76(4) 8_555 . -11_556 N
Al1 K2 Al2 96.19(5) 11_565 . 1_555 N
Al1 K2 Al2 83.81(5) 11_565 . 4_565 N
Al1 K2 Al2 131.24(4) 11_565 . 8_555 N
Al1 K2 Al2 48.76(4) 11_565 . 11_565 N
Al1 K2 Al2 83.81(5) 11_565 . -1_566 N
Al1 K2 Al2 96.19(5) 11_565 . -4_556 N
Al1 K2 Al2 48.76(4) 11_565 . -8_566 N
Al1 K2 Al2 131.24(4) 11_565 . -11_556 N
Al2 K2 Al2 109.77(5) 1_555 . 4_565 N
Al2 K2 Al2 89.48(7) 1_555 . 8_555 N
Al2 K2 Al2 49.26(6) 1_555 . 11_565 N
Al2 K2 Al2 180.0 1_555 . -1_566 N
Al2 K2 Al2 70.23(5) 1_555 . -4_556 N
Al2 K2 Al2 90.52(7) 1_555 . -8_566 N
Al2 K2 Al2 130.74(6) 1_555 . -11_556 N
Al2 K2 Al2 49.26(6) 4_565 . 8_555 N
Al2 K2 Al2 89.48(7) 4_565 . 11_565 N
Al2 K2 Al2 70.23(5) 4_565 . -1_566 N
Al2 K2 Al2 180.0 4_565 . -4_556 N
Al2 K2 Al2 130.74(6) 4_565 . -8_566 N
Al2 K2 Al2 90.52(7) 4_565 . -11_556 N
Al2 K2 Al2 109.77(5) 8_555 . 11_565 N
Al2 K2 Al2 90.52(7) 8_555 . -1_566 N
Al2 K2 Al2 130.74(6) 8_555 . -4_556 N
Al2 K2 Al2 180.0 8_555 . -8_566 N
Al2 K2 Al2 70.23(5) 8_555 . -11_556 N
Al2 K2 Al2 130.74(6) 11_565 . -1_566 N
Al2 K2 Al2 90.52(7) 11_565 . -4_556 N
Al2 K2 Al2 70.23(5) 11_565 . -8_566 N
Al2 K2 Al2 180.0 11_565 . -11_556 N
Al2 K2 Al2 109.77(5) -1_566 . -4_556 N
Al2 K2 Al2 89.48(7) -1_566 . -8_566 N
Al2 K2 Al2 49.26(6) -1_566 . -11_556 N
Al2 K2 Al2 49.26(6) -4_556 . -8_566 N
Al2 K2 Al2 89.48(7) -4_556 . -11_556 N
Al2 K2 Al2 109.77(5) -8_566 . -11_556 N
O4 K3 O4 65.19(13) 1_555 . 8_555 N
O4 K3 O4 106.01(14) 1_555 . -4_555 N
O4 K3 O4 148.89(21) 1_555 . -11_555 N
O4 K3 O6 53.39(7) 1_555 . 1_555 N
O4 K3 O6 107.20(13) 1_555 . 8_555 N
O4 K3 SI2 27.12(7) 1_555 . 1_555 N
O4 K3 SI2 84.91(9) 1_555 . 8_555 N
O4 K3 SI2 79.72(9) 1_555 . -4_555 N
O4 K3 SI2 128.52(14) 1_555 . -11_555 N
O4 K3 Al2 27.12(7) 1_555 . 1_555 N
O4 K3 Al2 84.91(9) 1_555 . 8_555 N
O4 K3 Al2 79.72(9) 1_555 . -4_555 N
O4 K3 Al2 128.52(14) 1_555 . -11_555 N
O4 K3 O4 148.89(21) 8_555 . -4_555 N
O4 K3 O4 106.01(14) 8_555 . -11_555 N
O4 K3 O6 107.20(13) 8_555 . 1_555 N
O4 K3 O6 53.39(7) 8_555 . 8_555 N
O4 K3 SI2 84.91(9) 8_555 . 1_555 N
O4 K3 SI2 27.12(7) 8_555 . 8_555 N
O4 K3 SI2 128.52(14) 8_555 . -4_555 N
O4 K3 SI2 79.72(9) 8_555 . -11_555 N
O4 K3 Al2 84.91(9) 8_555 . 1_555 N
O4 K3 Al2 27.12(7) 8_555 . 8_555 N
O4 K3 Al2 128.52(14) 8_555 . -4_555 N
O4 K3 Al2 79.72(9) 8_555 . -11_555 N
O4 K3 O4 65.19(13) -4_555 . -11_555 N
O4 K3 O6 53.39(7) -4_555 . 1_555 N
O4 K3 O6 107.20(13) -4_555 . 8_555 N
O4 K3 SI2 79.72(9) -4_555 . 1_555 N
O4 K3 SI2 128.52(14) -4_555 . 8_555 N
O4 K3 SI2 27.12(7) -4_555 . -4_555 N
O4 K3 SI2 84.91(9) -4_555 . -11_555 N
O4 K3 Al2 79.72(9) -4_555 . 1_555 N
O4 K3 Al2 128.52(14) -4_555 . 8_555 N
O4 K3 Al2 27.12(7) -4_555 . -4_555 N
O4 K3 Al2 84.91(9) -4_555 . -11_555 N
O4 K3 O6 107.20(13) -11_555 . 1_555 N
O4 K3 O6 53.39(7) -11_555 . 8_555 N
O4 K3 SI2 128.52(14) -11_555 . 1_555 N
O4 K3 SI2 79.72(9) -11_555 . 8_555 N
O4 K3 SI2 84.91(9) -11_555 . -4_555 N
O4 K3 SI2 27.12(7) -11_555 . -11_555 N
O4 K3 Al2 128.52(14) -11_555 . 1_555 N
O4 K3 Al2 79.72(9) -11_555 . 8_555 N
O4 K3 Al2 84.91(9) -11_555 . -4_555 N
O4 K3 Al2 27.12(7) -11_555 . -11_555 N
O6 K3 O6 111.79(25) 1_555 . 8_555 N
O6 K3 SI2 26.453(32) 1_555 . 1_555 N
O6 K3 SI2 109.67(15) 1_555 . 8_555 N
O6 K3 SI2 26.453(32) 1_555 . -4_555 N
O6 K3 SI2 109.67(15) 1_555 . -11_555 N
O6 K3 Al2 26.453(32) 1_555 . 1_555 N
O6 K3 Al2 109.67(15) 1_555 . 8_555 N
O6 K3 Al2 26.453(32) 1_555 . -4_555 N
O6 K3 Al2 109.67(15) 1_555 . -11_555 N
O6 K3 SI2 109.67(15) 8_555 . 1_555 N
O6 K3 SI2 26.453(32) 8_555 . 8_555 N
O6 K3 SI2 109.67(15) 8_555 . -4_555 N
O6 K3 SI2 26.453(32) 8_555 . -11_555 N
O6 K3 Al2 109.67(15) 8_555 . 1_555 N
O6 K3 Al2 26.453(32) 8_555 . 8_555 N
O6 K3 Al2 109.67(15) 8_555 . -4_555 N
O6 K3 Al2 26.453(32) 8_555 . -11_555 N
SI2 K3 SI2 96.12(10) 1_555 . 8_555 N
SI2 K3 SI2 52.90(6) 1_555 . -4_555 N
SI2 K3 SI2 120.23(14) 1_555 . -11_555 N
SI2 K3 Al2 0.0 1_555 . 1_555 N
SI2 K3 Al2 96.12(10) 1_555 . 8_555 N
SI2 K3 Al2 52.90(6) 1_555 . -4_555 N
SI2 K3 Al2 120.23(14) 1_555 . -11_555 N
SI2 K3 SI2 120.23(14) 8_555 . -4_555 N
SI2 K3 SI2 52.90(6) 8_555 . -11_555 N
SI2 K3 Al2 96.12(10) 8_555 . 1_555 N
SI2 K3 Al2 0.0 8_555 . 8_555 N
SI2 K3 Al2 120.23(14) 8_555 . -4_555 N
SI2 K3 Al2 52.90(6) 8_555 . -11_555 N
SI2 K3 SI2 96.12(10) -4_555 . -11_555 N
SI2 K3 Al2 52.90(6) -4_555 . 1_555 N
SI2 K3 Al2 120.23(14) -4_555 . 8_555 N
SI2 K3 Al2 0.0 -4_555 . -4_555 N
SI2 K3 Al2 96.12(10) -4_555 . -11_555 N
SI2 K3 Al2 120.23(14) -11_555 . 1_555 N
SI2 K3 Al2 52.90(6) -11_555 . 8_555 N
SI2 K3 Al2 96.12(10) -11_555 . -4_555 N
SI2 K3 Al2 0.0 -11_555 . -11_555 N
Al2 K3 Al2 96.12(10) 1_555 . 8_555 N
Al2 K3 Al2 52.90(6) 1_555 . -4_555 N
Al2 K3 Al2 120.23(14) 1_555 . -11_555 N
Al2 K3 Al2 120.23(14) 8_555 . -4_555 N
Al2 K3 Al2 52.90(6) 8_555 . -11_555 N
Al2 K3 Al2 96.12(10) -4_555 . -11_555 N
SI1 O1 SI1 131.2(6) 1_555 . 8_555 N
SI1 O1 Al1 0.0 1_555 . 1_555 N
SI1 O1 Al1 131.2(6) 1_555 . 8_555 N
SI1 O1 Al1 131.2(6) 8_555 . 1_555 N
SI1 O1 Al1 0.0 8_555 . 8_555 N
Al1 O1 Al1 131.2(6) 1_555 . 8_555 N
SI1 O2 SI1 150.2(5) 1_555 . 7_555 N
SI1 O2 Al1 0.0 1_555 . 1_555 N
SI1 O2 Al1 150.2(5) 1_555 . 7_555 N
SI1 O2 Al1 150.2(5) 7_555 . 1_555 N
SI1 O2 Al1 0.0 7_555 . 7_555 N
Al1 O2 Al1 150.2(5) 1_555 . 7_555 N
K1 O3 SI2 110.34(18) 1_555 . 1_555 N
K1 O3 SI2 110.38(18) 1_555 . 7_555 N
K1 O3 Al2 110.34(18) 1_555 . 1_555 N
K1 O3 Al2 110.38(18) 1_555 . 7_555 N
SI2 O3 SI2 139.1(4) 1_555 . 7_555 N
SI2 O3 Al2 0.0 1_555 . 1_555 N
SI2 O3 Al2 139.1(4) 1_555 . 7_555 N
SI2 O3 Al2 139.1(4) 7_555 . 1_555 N
SI2 O3 Al2 0.0 7_555 . 7_555 N
Al2 O3 Al2 139.1(4) 1_555 . 7_555 N
K3 O4 SI1 115.49(20) 1_555 . 1_555 N
K3 O4 Al1 115.49(20) 1_555 . 1_555 N
K3 O4 SI2 94.36(15) 1_555 . 1_555 N
K3 O4 Al2 94.36(15) 1_555 . 1_555 N
SI1 O4 Al1 0.0 1_555 . 1_555 N
SI1 O4 SI2 145.16(27) 1_555 . 1_555 N
SI1 O4 Al2 145.16(27) 1_555 . 1_555 N
Al1 O4 SI2 145.16(27) 1_555 . 1_555 N
Al1 O4 Al2 145.16(27) 1_555 . 1_555 N
SI2 O4 Al2 0.0 1_555 . 1_555 N
K2 O5 SI2 106.20(21) 2_665 . 5_565 N
K2 O5 SI2 106.20(21) 2_665 . 9_665 N
K2 O5 Al2 106.20(21) 2_665 . 5_565 N
K2 O5 Al2 106.20(21) 2_665 . 9_665 N
SI2 O5 SI2 143.9(4) 5_565 . 9_665 N
SI2 O5 Al2 0.0 5_565 . 5_565 N
SI2 O5 Al2 143.9(4) 5_565 . 9_665 N
SI2 O5 Al2 143.9(4) 9_665 . 5_565 N
SI2 O5 Al2 0.0 9_665 . 9_665 N
Al2 O5 Al2 143.9(4) 5_565 . 9_665 N
K3 O6 SI2 102.72(19) 1_555 . 1_555 N
K3 O6 SI2 102.72(19) 1_555 . -4_555 N
K3 O6 Al2 102.72(19) 1_555 . 1_555 N
K3 O6 Al2 102.72(19) 1_555 . -4_555 N
SI2 O6 SI2 154.5(4) 1_555 . -4_555 N
SI2 O6 Al2 0.0 1_555 . 1_555 N
SI2 O6 Al2 154.5(4) 1_555 . -4_555 N
SI2 O6 Al2 154.5(4) -4_555 . 1_555 N
SI2 O6 Al2 0.0 -4_555 . -4_555 N
Al2 O6 Al2 154.5(4) 1_555 . -4_555 N
O1 SI1 O2 110.7(4) 1_555 . 1_555 N
O1 SI1 O4 109.10(24) 1_555 . 1_555 N
O1 SI1 O4 109.10(24) 1_555 . -4_556 N
O2 SI1 O4 110.88(20) 1_555 . 1_555 N
O2 SI1 O4 110.88(20) 1_555 . -4_556 N
O4 SI1 O4 106.05(29) 1_555 . -4_556 N
K2 Al1 O1 91.34(30) 1_555 . 1_555 N
K2 Al1 O2 157.95(27) 1_555 . 1_555 N
K2 Al1 O4 59.19(15) 1_555 . 1_555 N
K2 Al1 O4 59.19(15) 1_555 . -4_556 N
O1 Al1 O2 110.7(4) 1_555 . 1_555 N
O1 Al1 O4 109.10(24) 1_555 . 1_555 N
O1 Al1 O4 109.10(24) 1_555 . -4_556 N
O2 Al1 O4 110.88(20) 1_555 . 1_555 N
O2 Al1 O4 110.88(20) 1_555 . -4_556 N
O4 Al1 O4 106.05(29) 1_555 . -4_556 N
K3 SI2 O3 133.63(20) 1_555 . 1_555 N
K3 SI2 O4 58.52(15) 1_555 . 1_555 N
K3 SI2 O5 118.99(23) 1_555 . 3_665 N
K3 SI2 O6 50.83(18) 1_555 . 1_555 N
O3 SI2 O4 111.26(24) 1_555 . 1_555 N
O3 SI2 O5 107.18(32) 1_555 . 3_665 N
O3 SI2 O6 110.19(28) 1_555 . 1_555 N
O4 SI2 O5 109.01(25) 1_555 . 3_665 N
O4 SI2 O6 108.85(27) 1_555 . 1_555 N
O5 SI2 O6 110.33(26) 3_665 . 1_555 N
K1 Al2 K2 89.845(32) 1_555 . 1_555 N
K1 Al2 K3 171.08(6) 1_555 . 1_555 N
K1 Al2 O3 45.65(18) 1_555 . 1_555 N
K1 Al2 O4 112.66(14) 1_555 . 1_555 N
K1 Al2 O5 63.62(20) 1_555 . 3_665 N
K1 Al2 O6 137.58(21) 1_555 . 1_555 N
K2 Al2 K3 86.58(7) 1_555 . 1_555 N
K2 Al2 O3 130.64(18) 1_555 . 1_555 N
K2 Al2 O4 60.67(13) 1_555 . 1_555 N
K2 Al2 O5 48.90(19) 1_555 . 3_665 N
K2 Al2 O6 118.49(22) 1_555 . 1_555 N
K3 Al2 O3 133.63(20) 1_555 . 1_555 N
K3 Al2 O4 58.52(15) 1_555 . 1_555 N
K3 Al2 O5 118.99(23) 1_555 . 3_665 N
K3 Al2 O6 50.83(18) 1_555 . 1_555 N
O3 Al2 O4 111.26(24) 1_555 . 1_555 N
O3 Al2 O5 107.18(32) 1_555 . 3_665 N
O3 Al2 O6 110.19(28) 1_555 . 1_555 N
O4 Al2 O5 109.01(25) 1_555 . 3_665 N
O4 Al2 O6 108.85(27) 1_555 . 1_555 N
O5 Al2 O6 110.33(26) 3_665 . 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                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_measurement_device_type  STOE
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

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

# 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     ?

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

_diffrn_radiation_monochromator  ?

# 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
K 8.907 0.000 0.000 8.21860 12.7949 7.43980 0.77480 1.05190 213.187 0.86590
41.6841 1.42280 International_Tables_Vol_C
O 72.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
Si 27.0 0.000 0.000 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100
81.6937 1.14070 International_Tables_Vol_C
Al 9.0 0.000 0.000 6.42020 3.03870 1.90020 0.74260 1.59360 31.5472 1.96460
85.0886 1.11510 International_Tables_Vol_C
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_wavelength     1.54056
_diffrn_radiation_type           'Cu K\a'
_pd_proc_ls_prof_R_factor        0.0324
_pd_proc_ls_prof_wR_factor       0.0441
_pd_proc_ls_prof_wR_expected     0.0294
_refine_ls_R_Fsqd_factor         0.03079

_pd_proc_ls_background_function  
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    663.829     2:   -408.750     3:    43.8359     4:    171.061    
      5:   -92.6384     6:   -44.0887     7:    52.2990     8:    24.0366    
      9:   -95.1452    10:    85.3822    11:   -29.5935    12:   -8.73107    
     13:    3.94426    14:    16.9004    15:   -24.5618    16:    3.53297    
     17:    28.4845    18:   -43.9432    19:    32.6498    20:   -16.7285    
     21:    4.11316    22:   -4.80632    23:    10.0596    24:   -3.41536    
     25:   -7.36897    26:    17.6550    27:   -25.3949    28:    22.9439    
     29:   -18.6401    30:    12.4300    31:   -15.0573    32:    12.2033    
     33:   -8.50737    34:    3.48274    35:    2.35887    36:   -3.90492    
;

_exptl_absorpt_process_details   
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_T_max  1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min   1.00000
_gsas_exptl_extinct_corr_T_max   1.00000

_pd_proc_ls_profile_function     
;
 CW Profile function number 3 with  19 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.
 #1(GU)   =   90.948 #2(GV)   =   21.479 #3(GW)   =   22.203
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =    0.000
 #7(S/L)  =   0.0248 #8(H/L)  =   0.0246
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.027 #15(L22) =   -0.013 #16(L33) =    0.020
 #17(L12) =    0.029 #18(L13) =   -0.010 #19(L23) =   -0.006
 Peak tails are ignored  where the intensity is below 0.0001 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff          0.00010
_pd_proc_info_datetime           2019-06-25T14:17:42
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        3.0
_pd_meas_2theta_range_max        69.99
_pd_meas_2theta_range_inc        0.01
_pd_proc_2theta_range_min        3.01988
_pd_proc_2theta_range_max        70.00988
_pd_proc_2theta_range_inc        0.01

loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
848.0 0.001179 689.40649 689.40112
812.0 0.001232 712.57782 712.57300
770.0 0.001299 733.84625 733.84192
832.0 0.001202 753.30945 753.30560
835.0 0.001198 771.06049 771.05719
797.0 0.001255 787.19012 787.18732
807.0 0.001239 801.78638 801.78400
803.0 0.001245 814.93262 814.93066
827.0 0.001209 826.71063 826.70911
846.0 0.001182 837.19806 837.19696
874.0 0.001144 846.47021 846.46954
839.0 0.001192 854.60034 854.59998
776.0 0.001289 861.65723 861.65723
810.0 0.001235 867.70868 867.70898
801.0 0.001248 872.81897 872.81964
867.0 0.001153 877.05011 877.05103
809.0 0.001236 880.46173 880.46289
836.0 0.001196 883.11096 883.11237
774.0 0.001292 885.05298 885.05463
834.0 0.001199 886.34003 886.34192
838.0 0.001193 887.02295 887.02496
796.0 0.001256 887.15015 887.15234
818.0 0.001222 886.76776 886.77008
793.0 0.001261 885.92041 885.92285
873.0 0.001145 884.65027 884.65283
786.0 0.001272 882.99786 883.00049
821.0 0.001218 881.00214 881.00482
825.0 0.001212 878.69995 878.70264
788.0 0.001269 876.12659 876.12933
812.0 0.001232 873.31561 873.31830
813.0 0.001230 870.29913 870.30188
814.0 0.001229 867.10748 867.11017
835.0 0.001198 863.76978 863.77240
822.0 0.001217 860.31323 860.31580
859.0 0.001164 856.76416 856.76672
886.0 0.001129 853.14709 853.14954
862.0 0.001160 849.48541 849.48773
857.0 0.001167 845.80157 845.80383
794.0 0.001259 842.11597 842.11810
865.0 0.001156 838.44849 838.45044
863.0 0.001159 834.81787 834.81970
861.0 0.001161 831.24121 831.24286
885.0 0.001130 827.73499 827.73645
847.0 0.001181 824.31439 824.31573
899.0 0.001112 820.99377 820.99493
841.0 0.001189 817.78650 817.78748
841.0 0.001189 814.70496 814.70575
829.0 0.001206 811.76050 811.76105
865.0 0.001156 808.96399 808.96436
845.0 0.001183 806.32501 806.32513
855.0 0.001170 803.85266 803.85260
874.0 0.001144 801.55499 801.55475
849.0 0.001178 799.43976 803.08527
863.0 0.001159 797.51355 801.19940
868.0 0.001152 795.78241 799.50934
884.0 0.001131 794.25189 798.02057
854.0 0.001171 792.92664 796.73785
850.0 0.001176 791.81085 795.66528
885.0 0.001130 790.90833 794.80670
872.0 0.001147 790.22186 794.16498
784.0 0.001276 789.75415 793.74286
877.0 0.001140 789.50708 793.54205
871.0 0.001148 789.48224 793.56451
885.0 0.001130 789.68066 793.81097
896.0 0.001116 790.10297 794.28217
829.0 0.001206 790.74939 794.97839
810.0 0.001235 791.61957 795.89935
848.0 0.001179 792.71301 797.04449
859.0 0.001164 794.02881 798.41296
847.0 0.001181 795.56549 800.00336
925.0 0.001081 797.32166 801.81415
852.0 0.001174 799.29535 803.84357
848.0 0.001179 801.48395 806.08893
847.0 0.001181 803.88544 808.54834
838.0 0.001193 806.49677 811.21863
846.0 0.001182 809.31500 814.09711
901.0 0.001110 812.33679 817.18030
912.0 0.001096 815.55890 820.46497
919.0 0.001088 818.97729 823.94720
878.0 0.001139 822.58844 827.62354
889.0 0.001125 826.38812 831.48969
895.0 0.001117 830.37225 835.54163
873.0 0.001145 834.53632 839.77490
873.0 0.001145 838.87604 844.18530
872.0 0.001147 843.38647 848.76788
815.0 0.001227 848.06317 853.51825
873.0 0.001145 852.90112 858.43146
915.0 0.001093 857.89539 863.50250
853.0 0.001172 863.04126 868.72693
851.0 0.001175 868.33319 874.09906
829.0 0.001206 873.76599 879.61383
925.0 0.001081 879.33447 885.26605
902.0 0.001109 885.03363 891.05084
906.0 0.001104 890.85779 896.96259
909.0 0.001100 896.80164 902.99597
852.0 0.001174 902.86005 909.14594
905.0 0.001105 909.02698 915.40656
883.0 0.001133 915.29761 921.77307
924.0 0.001082 921.66620 928.23975
911.0 0.001098 928.12726 934.80121
888.0 0.001126 934.67554 941.45227
896.0 0.001116 941.30560 948.18756
923.0 0.001083 948.01147 955.00128
895.0 0.001117 954.78864 961.88879
897.0 0.001115 961.63062 968.84399
954.0 0.001048 968.53333 975.86267
970.0 0.001031 975.49042 982.93866
939.0 0.001065 982.49731 990.06738
944.0 0.001059 989.54822 997.24329
974.0 0.001027 996.63873 1004.46204
979.0 0.001021 1003.76257 1011.71747
946.0 0.001057 1010.91595 1019.00586
981.0 0.001019 1018.09277 1026.32141
948.0 0.001055 1025.28894 1033.65991
902.0 0.001109 1032.49890 1041.01599
888.0 0.001126 1039.71838 1048.38574
922.0 0.001085 1046.94214 1055.76404
963.0 0.001038 1054.16602 1063.14661
943.0 0.001060 1061.38489 1070.52869
917.0 0.001091 1068.59497 1077.90686
958.0 0.001044 1075.79077 1085.27551
1024.0 0.000977 1082.96912 1092.63171
981.0 0.001019 1090.12451 1099.97034
939.0 0.001065 1097.25427 1107.28882
1027.0 0.000974 1104.35266 1114.58167
952.0 0.001050 1111.41687 1121.84644
960.0 0.001042 1118.44263 1129.07886
952.0 0.001050 1125.42566 1136.27527
985.0 0.001015 1132.36279 1143.43262
1009.0 0.000991 1139.25012 1150.54736
1050.0 0.000952 1146.08423 1157.61646
1032.0 0.000969 1152.86133 1164.63623
1034.0 0.000967 1159.57861 1171.60474
1021.0 0.000979 1166.23218 1178.51807
1042.0 0.000960 1172.81934 1185.37415
1038.0 0.000963 1179.33667 1192.16992
1083.0 0.000923 1185.78162 1198.90344
1126.0 0.000888 1192.15076 1205.57190
1132.0 0.000883 1198.44177 1212.17334
1103.0 0.000907 1204.65137 1218.70544
1106.0 0.000904 1210.77771 1225.16663
1171.0 0.000854 1216.81738 1231.55457
1107.0 0.000903 1222.76904 1237.86853
1136.0 0.000880 1228.62927 1244.10620
1171.0 0.000854 1234.39673 1250.26685
1173.0 0.000853 1240.06860 1256.34888
1198.0 0.000835 1245.64343 1262.35193
1295.0 0.000772 1251.11877 1268.27490
1239.0 0.000807 1256.49304 1274.11755
1214.0 0.000824 1261.76416 1279.87927
1307.0 0.000765 1266.93115 1285.56079
1342.0 0.000745 1271.99170 1291.16199
1386.0 0.000722 1276.94458 1296.68384
1377.0 0.000726 1281.78845 1302.12805
1433.0 0.000698 1286.52148 1307.49744
1439.0 0.000695 1291.14331 1312.79810
1434.0 0.000697 1295.65210 1318.03943
1450.0 0.000690 1300.04700 1323.23975
1463.0 0.000684 1304.32703 1328.43091
1537.0 0.000651 1308.49133 1333.66943
1606.0 0.000623 1312.53870 1339.05005
1588.0 0.000630 1316.46899 1344.72852
1647.0 0.000607 1320.28101 1350.94702
1681.0 0.000595 1323.97461 1358.06934
1693.0 0.000591 1327.54895 1366.61584
1798.0 0.000556 1331.00354 1377.29651
1883.0 0.000531 1334.33826 1391.03406
1913.0 0.000523 1337.55273 1408.96619
1949.0 0.000513 1340.64636 1432.41931
2045.0 0.000489 1343.61963 1462.85156
2052.0 0.000487 1346.47205 1501.75952
2128.0 0.000470 1349.20374 1550.56348
2253.0 0.000444 1351.81445 1610.47986
2207.0 0.000453 1354.30469 1682.40442
2358.0 0.000424 1356.67444 1766.82751
2396.0 0.000417 1358.92383 1863.79541
2544.0 0.000393 1361.05334 1972.93433
2591.0 0.000386 1363.06311 2093.51831
2697.0 0.000371 1364.95361 2224.57959
2774.0 0.000360 1366.72546 2365.02832
2843.0 0.000352 1368.37903 2513.76489
2890.0 0.0003460 1369.91479 2669.77832
3065.0 0.0003263 1371.33350 2832.20752
3206.0 0.0003119 1372.63562 3000.37231
3315.0 0.0003017 1373.82227 3173.78271
3370.0 0.0002967 1374.89404 3352.12671
3543.0 0.0002822 1375.85144 3535.23242
3645.0 0.0002743 1376.69568 3723.05249
3809.0 0.0002625 1377.42761 3915.62280
4025.0 0.0002484 1378.04797 4113.05078
4131.0 0.0002421 1378.55786 4315.48389
4438.0 0.0002253 1378.95837 4523.11182
4540.0 0.0002203 1379.25037 4736.14600
4594.0 0.0002177 1379.43530 4954.81787
4822.0 0.0002074 1379.51379 5179.37793
5133.0 0.0001948 1379.48755 5410.09570
5304.0 0.0001885 1379.35730 5647.26904
5421.0 0.0001845 1379.12451 5891.20654
5637.0 0.0001774 1378.79041 6142.23389
5855.0 0.0001708 1378.35632 6400.70947
6144.0 0.0001628 1377.82336 6667.01709
6446.0 0.0001551 1377.19324 6941.55811
6569.0 0.0001522 1376.46692 7224.78418
6951.0 0.0001439 1375.64612 7517.15186
7147.0 0.0001399 1374.73193 7819.18066
7481.0 0.0001337 1373.72607 8131.41602
7695.0 0.0001300 1372.62988 8454.45996
8140.0 0.0001229 1371.44495 8788.94434
8512.0 0.0001175 1370.17236 9135.57715
8724.0 0.0001146 1368.81421 9495.11719
9077.0 0.0001102 1367.37158 9868.39844
9579.0 0.0001044 1365.84631 10256.32813
10100.0 0.0000990 1364.23987 10659.88574
10485.0 0.0000954 1362.55347 11080.19336
10885.0 0.0000919 1360.78931 11518.43652
11385.0 0.0000878 1358.94849 11975.94238
11884.0 0.0000841 1357.03296 12454.19922
12469.0 0.0000802 1355.04395 12954.84766
12701.0 0.0000787 1352.98352 13479.72656
13596.0 0.0000736 1350.85291 14030.88965
14066.0 0.0000711 1348.65393 14610.66504
14999.0 0.0000667 1346.38818 15221.68457
15482.0 0.0000646 1344.05737 15866.94141
16410.0 0.0000609 1341.66309 16549.89063
16919.0 0.0000591 1339.20703 17274.47656
18089.0 0.0000553 1336.69067 18045.34570
18717.0 0.0000534 1334.11572 18867.94531
19789.0 0.0000505 1331.48401 19748.75391
20862.0 0.0000479 1328.79688 20695.58984
21733.0 0.0000460 1326.05640 21718.03906
22793.0 0.0000439 1323.26392 22828.05273
24641.0 0.0000406 1320.42114 24040.70703
25787.0 0.0000388 1317.52966 25375.29688
27542.0 0.0000363 1314.59119 26856.56641
29629.0 0.0000338 1311.60706 28516.06641
31004.0 0.0000323 1308.57935 30393.29492
33190.0 0.0000301 1305.50940 32535.86719
35852.0 0.0000279 1302.39893 34998.01563
38897.0 0.0000257 1299.24939 37835.75391
41872.0 0.0000239 1296.06262 41098.06250
45010.0 0.0000222 1292.83997 44812.76563
48788.0 0.0000205 1289.58325 48967.90234
53508.0 0.0000187 1286.29358 53490.63281
58283.0 0.0000172 1282.97302 58228.06641
63559.0 0.0000157 1279.62268 62936.25781
68291.0 0.0000146 1276.24438 67283.78125
72008.0 0.0000139 1272.83960 70874.88281
74584.0 0.0000134 1269.40991 73292.93750
74654.0 0.0000134 1265.95642 74159.96094
73565.0 0.0000136 1262.48108 73202.65625
69770.0 0.0000143 1258.98511 70311.59375
64634.0 0.0000155 1255.46973 65579.13281
58537.0 0.0000171 1251.93701 59301.31641
50540.0 0.0000198 1248.38770 51936.48047
42723.0 0.0000234 1244.82373 44030.07813
35162.0 0.0000284 1241.24597 36128.82813
27848.0 0.0000359 1237.65637 28706.42383
21466.0 0.0000466 1234.05591 22112.99414
16005.0 0.0000625 1230.44604 16553.01953
11732.0 0.0000852 1226.82788 12090.39453
8592.0 0.0001164 1223.20313 8674.24219
6244.0 0.0001602 1219.57251 6175.91699
4623.0 0.0002163 1215.93799 4427.53271
3424.0 0.0002921 1212.30017 3254.49902
2695.0 0.000371 1208.66077 2498.10156
2265.0 0.000442 1205.02063 2027.57898
1968.0 0.000508 1201.38110 1743.50659
1719.0 0.000582 1197.74341 1575.37122
1690.0 0.000592 1194.10864 1476.20300
1598.0 0.000626 1190.47791 1416.46606
1497.0 0.000668 1186.85254 1378.55676
1470.0 0.000680 1183.23328 1352.48792
1438.0 0.000695 1179.62146 1332.84058
1416.0 0.000706 1176.01794 1316.78210
1354.0 0.000739 1172.42407 1302.86951
1315.0 0.000760 1168.84058 1290.37012
1271.0 0.000787 1165.26843 1278.90283
1294.0 0.000773 1161.70886 1268.25452
1228.0 0.000814 1158.16260 1258.29236
1229.0 0.000814 1154.63086 1248.92371
1214.0 0.000824 1151.11414 1240.07703
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976.0 0.001025 971.24463 980.79346
945.0 0.001058 970.09912 979.47937
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940.0 0.001064 966.85754 975.75824
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970.0 0.001031 964.85608 973.45728
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1022.0 0.000978 959.59082 967.37946
990.0 0.001010 958.81781 966.48236
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969.0 0.001032 957.35834 964.78345
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991.0 0.001009 956.01202 963.20886
990.0 0.001010 955.38043 962.46704
967.0 0.001034 954.77594 961.75488
997.0 0.001003 954.19843 961.07214
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1028.0 0.000973 951.70068 958.08240
976.0 0.001025 951.27649 957.56622
1001.0 0.000999 950.87659 957.07629
964.0 0.001037 950.50049 956.61212
1055.0 0.000948 950.14789 956.17328
937.0 0.001067 949.81830 955.75934
980.0 0.001020 949.51141 955.36981
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989.0 0.001011 948.96417 954.66241
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954.0 0.001048 948.50299 954.04761
959.0 0.001043 948.30371 953.77380
993.0 0.001007 948.12469 953.52179
1002.0 0.000998 947.96564 953.29120
991.0 0.001009 947.82611 953.08160
931.0 0.001074 947.70569 952.89246
988.0 0.001012 947.60400 952.72333
959.0 0.001043 947.52063 952.57391
949.0 0.001054 947.45526 952.44373
954.0 0.001048 947.40741 952.33234
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932.0 0.001073 947.36279 952.16418
947.0 0.001056 947.36523 952.10669
927.0 0.001079 947.38367 952.06616
951.0 0.001052 947.41760 952.04236
962.0 0.001040 947.46680 952.03479
936.0 0.001068 947.53082 952.04315
1057.0 0.000946 947.60919 952.06689
992.0 0.001008 947.70166 952.10565
985.0 0.001015 947.80774 952.15900
959.0 0.001043 947.92706 952.22662
965.0 0.001036 948.05927 952.30798
923.0 0.001083 948.20404 952.40277
960.0 0.001042 948.36090 952.51062
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933.0 0.001072 948.70959 948.70538
933.0 0.001072 948.90063 948.89642
1024.0 0.000977 949.10236 949.09814
920.0 0.001087 949.31439 949.31012
985.0 0.001015 949.53625 949.53204
952.0 0.001050 949.76776 949.76355
964.0 0.001037 950.00854 950.00427
1005.0 0.000995 950.25818 950.25391
934.0 0.001071 950.51630 950.51202
939.0 0.001065 950.78265 950.77832
976.0 0.001025 951.05682 951.05255
1011.0 0.000989 951.33850 951.33417
946.0 0.001057 951.62732 951.62305
888.0 0.001126 951.92297 951.91870
929.0 0.001076 952.22516 952.22089
930.0 0.001075 952.53351 952.52930
1059.0 0.000944 952.84778 952.84357
955.0 0.001047 953.16760 953.16333
926.0 0.001080 953.49261 953.48840
947.0 0.001056 953.82257 953.81836
906.0 0.001104 954.15717 954.15295
957.0 0.001045 954.49609 954.49188
929.0 0.001076 954.83905 954.83490
965.0 0.001036 955.18573 955.18158
1028.0 0.000973 955.53589 955.53174
973.0 0.001028 955.88916 955.88501
1020.0 0.000980 956.24536 956.24127
945.0 0.001058 956.60413 956.60004
919.0 0.001088 956.96527 956.96124
993.0 0.001007 957.32849 957.32446
998.0 0.001002 957.69348 957.68945
974.0 0.001027 958.06006 958.05609
914.0 0.001094 958.42798 958.42401
994.0 0.001006 958.79681 958.79291
969.0 0.001032 959.16663 959.16272
1028.0 0.000973 959.53687 959.53296
982.0 0.001018 959.90747 959.90363
972.0 0.001029 960.27820 960.27435
977.0 0.001024 960.64874 960.64496
1016.0 0.000984 961.01892 961.01520
982.0 0.001018 961.38861 961.38489
950.0 0.001053 961.75745 961.75378
978.0 0.001022 962.12531 962.12164
1018.0 0.000982 962.49194 962.48834
978.0 0.001022 962.85718 962.92401
1013.0 0.000987 963.22089 963.28845
978.0 0.001022 963.58276 963.65106
1023.0 0.000978 963.94263 964.01178
964.0 0.001037 964.30042 964.37042
1013.0 0.000987 964.65582 964.72662
1039.0 0.000962 965.00873 965.08038
1033.0 0.000968 965.35895 965.43152
999.0 0.001001 965.70636 965.77972
968.0 0.001033 966.05078 966.12506
1044.0 0.000958 966.39203 966.46722
1020.0 0.000980 966.73004 966.80615
1007.0 0.000993 967.06451 967.14148
1028.0 0.000973 967.39545 967.47339
1111.0 0.000900 967.72266 967.80157
1052.0 0.000951 968.04602 968.12585
1032.0 0.000969 968.36536 968.44623
1032.0 0.000969 968.68060 968.76251
1023.0 0.000978 968.99164 969.07458
1016.0 0.000984 969.29834 969.38232
1054.0 0.000949 969.60059 969.68561
978.0 0.001022 969.89819 969.98438
984.0 0.001016 970.19122 970.27850
1007.0 0.000993 970.47943 970.56787
986.0 0.001014 970.76288 970.85242
1014.0 0.000986 971.04132 971.13202
941.0 0.001063 971.31476 971.40662
907.0 0.001103 971.58307 971.67615
931.0 0.001074 971.84619 971.94043
971.0 0.001030 972.10406 972.19958
975.0 0.001026 972.35657 972.45337
950.0 0.001053 972.60370 972.70178
962.0 0.001040 972.84540 972.94476
965.0 0.001036 973.08154 973.18225
935.0 0.001070 973.31213 973.41425
953.0 0.001049 973.53711 973.64056
940.0 0.001064 973.75641 973.86133
954.0 0.001048 973.97003 974.07635
949.0 0.001054 974.17786 974.28564
1029.0 0.000972 974.37988 974.48920
936.0 0.001068 974.57617 974.68701
959.0 0.001043 974.76654 974.87897
972.0 0.001029 974.95105 975.06512
935.0 0.001070 975.12970 975.24536
943.0 0.001060 975.30249 975.41974
975.0 0.001026 975.46930 975.58826
942.0 0.001062 975.63013 975.75085
992.0 0.001008 975.78510 975.90753
994.0 0.001006 975.93408 976.05835
984.0 0.001016 976.07709 976.20319
1004.0 0.000996 976.21417 976.34210
975.0 0.001026 976.34534 976.47522
916.0 0.001092 976.47052 976.60236
920.0 0.001087 976.58978 976.72357
965.0 0.001036 976.70319 976.83899
980.0 0.001020 976.81067 976.94855
925.0 0.001081 976.91223 977.05231
978.0 0.001022 977.00793 977.15021
1031.0 0.000970 977.09784 977.24225
924.0 0.001082 977.18195 977.32867
933.0 0.001072 977.26025 977.40936
974.0 0.001027 977.33282 977.48425
959.0 0.001043 977.39972 977.55353
963.0 0.001038 977.46094 977.61725
952.0 0.001050 977.51648 977.67542
930.0 0.001075 977.56647 977.72797
980.0 0.001020 977.61090 977.77502
942.0 0.001062 977.64978 977.81665
922.0 0.001085 977.68329 977.85303
945.0 0.001058 977.71136 977.88391
901.0 0.001110 977.73413 977.90961
961.0 0.001041 977.75153 977.93005
982.0 0.001018 977.76373 977.94537
1010.0 0.000990 977.77075 977.95557
947.0 0.001056 977.77264 977.96075
947.0 0.001056 977.76953 977.96094
963.0 0.001038 977.76135 977.95624
992.0 0.001008 977.74835 977.94672
1002.0 0.000998 977.73041 977.93243
975.0 0.001026 977.70770 977.91339
948.0 0.001055 977.68030 977.88977
940.0 0.001064 977.64825 977.86163
945.0 0.001058 977.61163 977.82910
948.0 0.001055 977.57050 977.79205
950.0 0.001053 977.52490 977.75079
971.0 0.001030 977.47504 977.70532
1003.0 0.000997 977.42090 977.65570
976.0 0.001025 977.36255 977.60205
993.0 0.001007 977.30011 977.54437
931.0 0.001074 977.23370 977.48285
911.0 0.001098 977.16327 977.41754
1012.0 0.000988 977.08911 977.34857
1034.0 0.000967 977.01111 977.27600
957.0 0.001045 976.92938 977.19989
938.0 0.001066 976.84412 977.12036
986.0 0.001014 976.75543 977.03760
973.0 0.001028 976.66321 976.95154
955.0 0.001047 976.56775 976.86230
920.0 0.001087 976.46899 976.77014
954.0 0.001048 976.36713 976.67511
964.0 0.001037 976.26221 976.57715
982.0 0.001018 976.15436 976.47656
962.0 0.001040 976.04364 976.37329
955.0 0.001047 975.93011 976.26758
977.0 0.001024 975.81396 976.15948
975.0 0.001026 975.69519 976.04901
968.0 0.001033 975.57397 975.93646
965.0 0.001036 975.45032 975.82184
948.0 0.001055 975.32440 975.70514
956.0 0.001046 975.19623 975.58673
975.0 0.001026 975.06592 975.46649
984.0 0.001016 974.93372 975.34473
935.0 0.001070 974.79950 975.22144
954.0 0.001048 974.66351 975.09674
961.0 0.001041 974.52576 974.97083
963.0 0.001038 974.38641 974.84375
982.0 0.001018 974.24554 974.76166
962.0 0.001040 974.10321 974.63312
897.0 0.001115 973.95947 974.50378
941.0 0.001063 973.81458 974.37396
999.0 0.001001 973.66846 974.24359
968.0 0.001033 973.52130 974.11292
933.0 0.001072 973.37323 973.98199
962.0 0.001040 973.22424 973.85107
953.0 0.001049 973.07446 973.72028
979.0 0.001021 972.92401 973.58960
953.0 0.001049 972.77301 973.45941
961.0 0.001041 972.62140 973.32977
989.0 0.001011 972.46948 973.20093
960.0 0.001042 972.31720 973.07300
979.0 0.001021 972.16473 972.94617
965.0 0.001036 972.01208 972.82080
992.0 0.001008 971.85944 972.69684
959.0 0.001043 971.70685 972.57458
959.0 0.001043 971.55432 972.45441
964.0 0.001037 971.40204 972.33643
955.0 0.001047 971.25006 972.22113
929.0 0.001076 971.09851 972.10889
941.0 0.001063 970.94745 972.00024
915.0 0.001093 970.79688 971.89600
1019.0 0.000981 970.64703 971.79742
951.0 0.001052 970.49786 971.70660
941.0 0.001063 970.34955 971.62708
1019.0 0.000981 970.20209 971.56403
973.0 0.001028 970.05560 971.52576
955.0 0.001047 969.91022 971.52509
951.0 0.001052 969.76593 971.58032
987.0 0.001013 969.62286 971.71729
990.0 0.001010 969.48108 971.97076
966.0 0.001035 969.34070 972.38519
1019.0 0.000981 969.20172 973.01501
975.0 0.001026 969.06427 973.92395
969.0 0.001032 968.92841 975.18250
1022.0 0.000978 968.79419 976.86426
1001.0 0.000999 968.66168 979.04156
972.0 0.001029 968.53101 981.77991
1000.0 0.001000 968.40216 985.13348
992.0 0.001008 968.27527 989.14093
1009.0 0.000991 968.15039 993.82373
984.0 0.001016 968.02759 999.18652
1004.0 0.000996 967.90686 1005.21979
981.0 0.001019 967.78839 1011.90399
992.0 0.001008 967.67212 1019.21478
1084.0 0.000923 967.55817 1027.12793
1067.0 0.000937 967.44666 1035.62390
1024.0 0.000977 967.33746 1044.69092
1062.0 0.000942 967.23083 1054.32788
1029.0 0.000972 967.12677 1064.54541
1072.0 0.000933 967.02521 1075.36621
1006.0 0.000994 966.92633 1086.82556
1072.0 0.000933 966.83020 1098.97131
1179.0 0.000848 966.73676 1111.86389
1118.0 0.000894 966.64618 1125.57800
1068.0 0.000936 966.55841 1140.20374
1148.0 0.000871 966.47351 1155.85022
1196.0 0.000836 966.39160 1172.64954
1167.0 0.000857 966.31262 1190.76367
1199.0 0.000834 966.23669 1210.39441
1240.0 0.000806 966.16388 1231.79492
1285.0 0.000778 966.09412 1255.28723
1267.0 0.000789 966.02753 1281.28174
1301.0 0.000769 965.96405 1310.29907
1344.0 0.000744 965.90387 1342.98743
1361.0 0.000735 965.84692 1380.12964
1386.0 0.000722 965.79327 1422.62061
1449.0 0.000690 965.74292 1471.40674
1482.0 0.000675 965.69592 1527.35999
1582.0 0.000632 965.65234 1591.07996
1618.0 0.000618 965.61212 1662.62549
1799.0 0.000556 965.57538 1741.19788
1812.0 0.000552 965.54205 1824.83289
1844.0 0.000542 965.51227 1910.18323
1901.0 0.000526 965.48596 1992.48047
2007.0 0.000498 965.46320 2065.75928
2099.0 0.000476 965.44391 2123.37915
2087.0 0.000479 965.42828 2158.81421
2176.0 0.000460 965.41620 2166.61133
2116.0 0.000473 965.40771 2143.36987
2091.0 0.000478 965.40289 2088.54980
2004.0 0.000499 965.40167 2004.87183
1806.0 0.000554 965.40411 1898.09326
1750.0 0.000571 965.41022 1776.11548
1698.0 0.000589 965.41992 1647.70325
1522.0 0.000657 965.43335 1521.21179
1480.0 0.000676 965.45050 1403.59363
1268.0 0.000789 965.47131 1299.79077
1175.0 0.000851 965.49579 1212.53198
1096.0 0.000912 965.52399 1142.49023
1088.0 0.000919 965.55591 1088.70313
1050.0 0.000952 965.59149 1049.12244
1010.0 0.000990 965.63086 1021.16748
978.0 0.001022 965.67383 1002.18280
1049.0 0.000953 965.72058 989.75745
1016.0 0.000984 965.77100 981.89349
963.0 0.001038 965.82513 977.05664
960.0 0.001042 965.88293 974.14282
958.0 0.001044 965.94440 972.40344
1010.0 0.000990 966.00958 971.35748
1013.0 0.000987 966.07843 970.71069
969.0 0.001032 966.15094 970.29138
987.0 0.001013 966.22705 970.00305
1000.0 0.001000 966.30682 969.79346
1002.0 0.000998 966.39026 969.63470
971.0 0.001030 966.47723 969.51166
958.0 0.001044 966.56787 969.41644
964.0 0.001037 966.66205 969.34406
985.0 0.001015 966.75977 969.29132
973.0 0.001028 966.86108 969.25629
994.0 0.001006 966.96582 969.23694
992.0 0.001008 967.07416 969.23199
968.0 0.001033 967.18597 969.24011
986.0 0.001014 967.30121 969.26044
1000.0 0.001000 967.41986 969.29187
1006.0 0.000994 967.54199 969.33374
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1130.0 0.000885 1171.19397 1172.93970
1144.0 0.000874 1172.14954 1173.92627
1205.0 0.000830 1173.10779 1174.91663
1175.0 0.000851 1174.06885 1175.91052
1143.0 0.000875 1175.03235 1176.96362
1128.0 0.000887 1175.99878 1177.96533
1234.0 0.000810 1176.96790 1178.97083
1166.0 0.000858 1177.93958 1179.97998
1085.0 0.000922 1178.91394 1180.99304
1145.0 0.000873 1179.89087 1182.00977
1205.0 0.000830 1180.87024 1183.03040
1187.0 0.000842 1181.85217 1184.05469
1160.0 0.000862 1182.83643 1185.08264
1174.0 0.000852 1183.82324 1186.11475
1237.0 0.000808 1184.81250 1187.15063
1258.0 0.000795 1185.80420 1188.19055
1183.0 0.000845 1186.79822 1189.23450
1224.0 0.000817 1187.79443 1190.28247
1174.0 0.000852 1188.79309 1191.33447
1168.0 0.000856 1189.79395 1192.39050
1264.0 0.000791 1190.79700 1193.45093
1201.0 0.000833 1191.80200 1194.51538
1189.0 0.000841 1192.80945 1195.58459
1286.0 0.000778 1193.81897 1196.65796
1200.0 0.000833 1194.83057 1197.73584
1209.0 0.000827 1195.84424 1198.81860
1168.0 0.000856 1196.85986 1199.90613
1166.0 0.000858 1197.87756 1200.99817
1267.0 0.000789 1198.89709 1202.09546
1194.0 0.000838 1199.91833 1203.19751
1251.0 0.000799 1200.94165 1204.30518
1189.0 0.000841 1201.96680 1205.41858
1236.0 0.000809 1202.99377 1206.53760
1155.0 0.000866 1204.02246 1207.66272
1194.0 0.000838 1205.05286 1208.79407
1160.0 0.000862 1206.08496 1209.93213
1227.0 0.000815 1207.11865 1211.07727
1185.0 0.000844 1208.15381 1212.23035
1204.0 0.000831 1209.19067 1213.39233
1204.0 0.000831 1210.22900 1214.56482
1201.0 0.000833 1211.26892 1215.75037
1213.0 0.000824 1212.31018 1216.95251
1211.0 0.000826 1213.35291 1218.17712
1238.0 0.000808 1214.39697 1219.43237
1231.0 0.000812 1215.44238 1220.73022
1273.0 0.000786 1216.48901 1222.08704
1239.0 0.000807 1217.53662 1223.52563
1286.0 0.000778 1218.58582 1225.07642
1295.0 0.000772 1219.63599 1226.77673
1313.0 0.000762 1220.68738 1228.67407
1241.0 0.000806 1221.73975 1230.82361
1234.0 0.000810 1222.79309 1233.29028
1199.0 0.000834 1223.84753 1236.14685
1195.0 0.000837 1224.90283 1239.47363
1213.0 0.000824 1225.95886 1243.35828
1213.0 0.000824 1227.01599 1247.89563
1312.0 0.000762 1228.07385 1253.18848
1300.0 0.000769 1229.13245 1259.35010
1272.0 0.000786 1230.19177 1266.50745
1265.0 0.000791 1231.25183 1274.80322
1354.0 0.000739 1232.31250 1284.39587
1276.0 0.000784 1233.37366 1295.45398
1298.0 0.000770 1234.43518 1308.14392
1321.0 0.000757 1235.49744 1322.60486
1375.0 0.000727 1236.56018 1338.91162
1346.0 0.000743 1237.62317 1357.03015
1302.0 0.000768 1238.68665 1376.76440
1379.0 0.000725 1239.75037 1397.70837
1348.0 0.000742 1240.81433 1419.21423
1397.0 0.000716 1241.87854 1440.38965
1446.0 0.000692 1242.94299 1460.13440
1418.0 0.000705 1244.00720 1477.21985
1501.0 0.000666 1245.07178 1490.41296
1484.0 0.000674 1246.13635 1498.62354
1545.0 0.000647 1247.20093 1501.06604
1500.0 0.000667 1248.26538 1497.40686
1457.0 0.000686 1249.32971 1487.86438
1447.0 0.000691 1250.39392 1473.22888
1437.0 0.000696 1251.45789 1454.77368
1417.0 0.000706 1252.52136 1434.08691
1375.0 0.000727 1253.58472 1412.87561
1381.0 0.000724 1254.64771 1392.79480
1389.0 0.000720 1255.71033 1375.33093
1441.0 0.000694 1256.77246 1361.74304
1438.0 0.000695 1257.83398 1353.06079
1392.0 0.000718 1258.89502 1350.12988
1380.0 0.000725 1259.95544 1353.68933
1404.0 0.000712 1261.01501 1364.46289
1400.0 0.000714 1262.07410 1383.24463
1551.0 0.000645 1263.13245 1410.96924
1497.0 0.000668 1264.18982 1448.75745
1559.0 0.000641 1265.24646 1497.94641
1628.0 0.000614 1266.30212 1560.10388
1670.0 0.000599 1267.35693 1637.04358
1741.0 0.000574 1268.41064 1730.83997
1826.0 0.000548 1269.46338 1843.84741
1965.0 0.000509 1270.51465 1978.69861
2151.0 0.000465 1271.56506 2138.25488
2299.0 0.000435 1272.61426 2325.45410
2416.0 0.000414 1273.66211 2543.01563
2644.0 0.000378 1274.70862 2792.96216
2926.0 0.0003418 1275.75391 3075.95557
3312.0 0.0003019 1276.79761 3390.48340
3659.0 0.0002733 1277.83997 3732.00415
3979.0 0.0002513 1278.88062 4092.20557
4371.0 0.0002288 1279.91980 4458.58203
4865.0 0.0002055 1280.95740 4814.51514
5314.0 0.0001882 1281.99329 5140.02832
5653.0 0.0001769 1283.02747 5413.24512
5834.0 0.0001714 1284.05994 5612.47461
5898.0 0.0001695 1285.09045 5718.76123
5979.0 0.0001673 1286.11914 5718.62500
5774.0 0.0001732 1287.14575 5606.62500
5554.0 0.0001801 1288.17053 5387.15039
5300.0 0.0001887 1289.19324 5074.55127
4937.0 0.0002026 1290.21387 4691.22852
4587.0 0.0002180 1291.23230 4264.07617
4083.0 0.0002449 1292.24866 3820.67139
3538.0 0.0002826 1293.26270 3386.08911
3186.0 0.0003139 1294.27454 2980.71216
2767.0 0.000361 1295.28394 2619.04102
2439.0 0.000410 1296.29077 2309.40796
2162.0 0.000463 1297.29529 2054.46045
1980.0 0.000505 1298.29736 1852.21082
1733.0 0.000577 1299.29688 1697.40015
1667.0 0.000600 1300.29382 1582.89844
1612.0 0.000620 1301.28809 1500.94287
1463.0 0.000684 1302.27954 1444.07202
1536.0 0.000651 1303.26831 1405.72217
1375.0 0.000727 1304.25415 1380.51233
1317.0 0.000759 1305.23730 1364.28687
1373.0 0.000728 1306.21741 1354.00232
1281.0 0.000781 1307.19470 1347.53308
1315.0 0.000760 1308.16895 1343.45825
1383.0 0.000723 1309.14014 1340.86548
1302.0 0.000768 1310.10815 1339.18945
1320.0 0.000758 1311.07300 1338.08997
1322.0 0.000756 1312.03455 1337.36670
1283.0 0.000779 1312.99280 1336.90320
1321.0 0.000757 1313.94788 1336.63171
1303.0 0.000767 1314.89966 1336.51111
1332.0 0.000751 1315.84790 1336.51550
1329.0 0.000752 1316.79272 1336.62720
1274.0 0.000785 1317.73401 1336.83386
1297.0 0.000771 1318.67163 1337.12561
1324.0 0.000755 1319.60583 1337.49487
1287.0 0.000777 1320.53601 1337.93530
1370.0 0.000730 1321.46277 1338.44214
1341.0 0.000746 1322.38562 1339.01111
1354.0 0.000739 1323.30481 1339.63940
1357.0 0.000737 1324.21997 1340.32483
1348.0 0.000742 1325.13135 1341.06604
1369.0 0.000730 1326.03870 1341.86292
1345.0 0.000743 1326.94202 1342.71765
1364.0 0.000733 1327.84119 1343.63257
1334.0 0.000750 1328.73633 1344.61499
1378.0 0.000726 1329.62732 1345.67566
1335.0 0.000749 1330.51416 1346.83191
1323.0 0.000756 1331.39661 1348.11121
1385.0 0.000722 1332.27490 1349.55469
1407.0 0.000711 1333.14880 1351.22266
1317.0 0.000759 1334.01819 1353.20154
1393.0 0.000718 1334.88318 1355.61218
1377.0 0.000726 1335.74365 1358.61780
1382.0 0.000724 1336.59961 1362.43188
1408.0 0.000710 1337.45105 1367.32910
1414.0 0.000707 1338.29785 1373.64990
1353.0 0.000739 1339.13989 1381.80688
1413.0 0.000708 1339.97729 1392.28821
1427.0 0.000701 1340.80981 1405.65918
1368.0 0.000731 1341.63757 1422.56262
1456.0 0.000687 1342.46033 1443.71851
1449.0 0.000690 1343.27832 1469.92578
1543.0 0.000648 1344.09143 1502.06152
1559.0 0.000641 1344.89941 1541.08203
1509.0 0.000663 1345.70239 1588.01404
1633.0 0.000612 1346.50037 1643.93445
1703.0 0.000587 1347.29309 1709.91809
1710.0 0.000585 1348.08069 1786.94226
1831.0 0.000546 1348.86292 1875.73608
1945.0 0.000514 1349.64001 1976.57031
2104.0 0.000475 1350.41174 2088.99805
2131.0 0.000469 1351.17822 2211.57861
2327.0 0.000430 1351.93921 2341.62988
2548.0 0.000392 1352.69482 2475.07007
2631.0 0.000380 1353.44495 2606.40991
2877.0 0.0003476 1354.18958 2728.94702
2990.0 0.0003344 1354.92847 2835.18188
3007.0 0.0003326 1355.66187 2917.44531
3150.0 0.0003175 1356.38977 2968.69604
3214.0 0.0003111 1357.11182 2983.43604
3119.0 0.0003206 1357.82825 2958.65161
2992.0 0.0003342 1358.53882 2894.60034
2888.0 0.0003463 1359.24365 2795.13477
2774.0 0.000360 1359.94263 2667.27393
2686.0 0.000372 1360.63562 2520.08618
2484.0 0.000403 1361.32275 2363.30103
2309.0 0.000433 1362.00391 2206.09644
2078.0 0.000481 1362.67908 2056.25049
2074.0 0.000482 1363.34827 1919.65332
1792.0 0.000558 1364.01135 1800.12183
1673.0 0.000598 1364.66833 1699.47180
1562.0 0.000640 1365.31909 1617.79639
1614.0 0.000620 1365.96375 1553.87756
1529.0 0.000654 1366.60205 1505.64941
1447.0 0.000691 1367.23413 1470.64575
1431.0 0.000699 1367.85999 1446.36743
1392.0 0.000718 1368.47949 1430.54993
1443.0 0.000693 1369.09265 1421.32153
1389.0 0.000720 1369.69934 1417.27087
1349.0 0.000741 1370.29968 1417.44348
1370.0 0.000730 1370.89343 1421.29700
1385.0 0.000722 1371.48071 1428.63525
1404.0 0.000712 1372.06140 1439.54187
1419.0 0.000705 1372.63562 1454.31763
1459.0 0.000685 1373.20325 1473.43518
1528.0 0.000654 1373.76416 1497.50452
1536.0 0.000651 1374.31848 1527.24805
1551.0 0.000645 1374.86609 1563.47742
1530.0 0.000654 1375.40686 1607.05713
1632.0 0.000613 1375.94104 1658.84314
1710.0 0.000585 1376.46826 1719.58105
1768.0 0.000566 1376.98865 1790.14380
1869.0 0.000535 1377.50232 1869.76843
1943.0 0.000515 1378.00891 1958.15833
2031.0 0.000492 1378.50879 2053.69458
2057.0 0.000486 1379.00171 2153.64233
2266.0 0.000441 1379.48755 2254.08032
2299.0 0.000435 1379.96643 2349.99536
2474.0 0.000404 1380.43823 2435.57617
2577.0 0.000388 1380.90308 2504.70483
2655.0 0.000377 1381.36084 2551.61206
2715.0 0.000368 1381.81140 2571.61182
2675.0 0.000374 1382.25488 2561.83472
2543.0 0.000393 1382.69116 2521.81885
2487.0 0.000402 1383.12036 2453.79102
2420.0 0.000413 1383.54224 2362.47681
2291.0 0.000436 1383.95691 2254.42896
2201.0 0.000454 1384.36426 2137.07031
1994.0 0.000502 1384.76453 2017.73206
1972.0 0.000507 1385.15723 1902.87122
1943.0 0.000515 1385.54272 1797.54150
1723.0 0.000580 1385.92090 1705.12585
1663.0 0.000601 1386.29175 1627.32532
1586.0 0.000631 1386.65515 1564.35352
1503.0 0.000665 1387.01111 1515.27161
1455.0 0.000687 1387.35950 1478.38452
1441.0 0.000694 1387.70056 1451.62134
1491.0 0.000671 1388.03418 1432.85132
1430.0 0.000699 1388.36035 1420.10852
1406.0 0.000711 1388.67883 1411.71826
1399.0 0.000715 1388.98987 1406.34741
1486.0 0.000673 1389.29333 1402.99341
1398.0 0.000715 1389.58923 1400.93994
1430.0 0.000699 1389.87744 1399.69897
1464.0 0.000683 1390.15820 1398.95215
1413.0 0.000708 1390.43127 1398.50024
1372.0 0.000729 1390.69666 1398.22241
1361.0 0.000735 1390.95447 1398.04834
1415.0 0.000707 1391.20459 1397.93689
1418.0 0.000705 1391.44690 1397.86536
1372.0 0.000729 1391.68164 1397.82092
1330.0 0.000752 1391.90845 1397.79553
1356.0 0.000737 1392.12781 1397.78467
1387.0 0.000721 1392.33923 1397.78516
1419.0 0.000705 1392.54297 1397.79407
1388.0 0.000720 1392.73889 1397.81042
1419.0 0.000705 1392.92712 1397.83191
1360.0 0.000735 1393.10742 1397.85730
1391.0 0.000719 1393.28003 1397.88586
1411.0 0.000709 1393.44482 1397.91638
1385.0 0.000722 1393.60168 1397.94800
1406.0 0.000711 1393.75073 1397.97974
1355.0 0.000738 1393.89197 1398.01111
1372.0 0.000729 1394.02539 1398.04163
1398.0 0.000715 1394.15088 1398.07043
1432.0 0.000698 1394.26843 1398.09705
1394.0 0.000717 1394.37817 1398.12146
1424.0 0.000702 1394.47998 1398.14246
1440.0 0.000694 1394.57397 1398.16064
1394.0 0.000717 1394.66003 1398.17517
1394.0 0.000717 1394.73816 1398.18567
1414.0 0.000707 1394.80835 1398.19214
1451.0 0.000689 1394.87061 1398.19409
1455.0 0.000687 1394.92493 1398.19128
1419.0 0.000705 1394.97131 1398.18384
1430.0 0.000699 1395.00989 1398.17139
1400.0 0.000714 1395.04041 1398.15356
1423.0 0.000703 1395.06299 1398.13062
1368.0 0.000731 1395.07764 1398.10181
1456.0 0.000687 1395.08435 1398.07922
1411.0 0.000709 1395.08313 1398.03943
1428.0 0.000700 1395.07385 1397.99377
1459.0 0.000685 1395.05676 1397.94214
1423.0 0.000703 1395.03162 1397.88452
1438.0 0.000695 1394.99854 1397.82056
1393.0 0.000718 1394.95752 1397.75061
1395.0 0.000717 1394.90845 1397.67432
1426.0 0.000701 1394.85156 1397.59155
1398.0 0.000715 1394.78662 1397.50244
1435.0 0.000697 1394.71387 1397.40674
1367.0 0.000732 1394.63306 1397.30481
1442.0 0.000693 1394.54431 1397.19604
1413.0 0.000708 1394.44763 1397.08081
1398.0 0.000715 1394.34302 1396.95886
1434.0 0.000697 1394.23047 1396.83020
1339.0 0.000747 1394.10999 1396.69482
1378.0 0.000726 1393.98157 1396.55286
1360.0 0.000735 1393.84521 1396.40405
1354.0 0.000739 1393.70105 1396.24854
1358.0 0.000736 1393.54883 1396.08606
1340.0 0.000746 1393.38879 1395.91675
1367.0 0.000732 1393.22083 1395.74084
1311.0 0.000763 1393.04504 1395.55811
1393.0 0.000718 1392.86121 1395.36804
1338.0 0.000747 1392.66968 1395.17126
1362.0 0.000734 1392.47009 1394.96777
1315.0 0.000760 1392.26282 1394.75732
1362.0 0.000734 1392.04761 1394.54016
1307.0 0.000765 1391.82458 1394.31604
1307.0 0.000765 1391.59375 1394.08484
1355.0 0.000738 1391.35510 1393.84692
1320.0 0.000758 1391.10864 1393.60242
1380.0 0.000725 1390.85437 1393.35083
1322.0 0.000756 1390.59229 1393.09241
1330.0 0.000752 1390.32239 1392.82715
1409.0 0.000710 1390.04480 1392.55518
1384.0 0.000723 1389.75940 1392.27637
1354.0 0.000739 1389.46643 1391.99060
1426.0 0.000701 1389.16565 1391.69836
1361.0 0.000735 1388.85706 1391.39917
1314.0 0.000761 1388.54089 1391.09351
1346.0 0.000743 1388.21692 1390.78088
1423.0 0.000703 1387.88538 1390.46179
1362.0 0.000734 1387.54626 1390.13611
1353.0 0.000739 1387.19934 1389.80383
1335.0 0.000749 1386.84497 1389.46484
1305.0 0.000766 1386.48291 1389.11963
1364.0 0.000733 1386.11328 1388.76746
1393.0 0.000718 1385.73608 1388.40906
1348.0 0.000742 1385.35132 1388.04419
1384.0 0.000723 1384.95898 1387.67322
1391.0 0.000719 1384.55920 1387.29590
1424.0 0.000702 1384.15186 1386.91199
1379.0 0.000725 1383.73706 1386.52197
1356.0 0.000737 1383.31494 1386.12610
1393.0 0.000718 1382.88525 1385.72375
1270.0 0.000787 1382.44824 1385.31555
1408.0 0.000710 1382.00366 1384.90149
1411.0 0.000709 1381.55188 1384.48120
1370.0 0.000730 1381.09265 1384.05518
1345.0 0.000743 1380.62610 1383.62830
1347.0 0.000742 1380.15222 1383.19067
1292.0 0.000774 1379.67102 1382.74768
1335.0 0.000749 1379.18274 1382.29932
1355.0 0.000738 1378.68701 1381.84521
1290.0 0.000775 1378.18420 1381.38550
1352.0 0.000740 1377.67407 1380.92090
1362.0 0.000734 1377.15686 1380.45117
1300.0 0.000769 1376.63245 1379.97620
1268.0 0.000789 1376.10095 1379.49646
1378.0 0.000726 1375.56226 1379.01196
1315.0 0.000760 1375.01660 1378.52271
1399.0 0.000715 1374.46387 1378.02881
1314.0 0.000761 1373.90405 1377.53052
1332.0 0.000751 1373.33728 1377.02795
1301.0 0.000769 1372.76355 1376.52368
1320.0 0.000758 1372.18286 1376.01331
1343.0 0.000745 1371.59521 1375.49902
1334.0 0.000750 1371.00073 1374.98120
1381.0 0.000724 1370.39929 1374.46045
1259.0 0.000794 1369.79114 1373.93640
1274.0 0.000785 1369.17615 1373.40942
1301.0 0.000769 1368.55432 1372.87976
1361.0 0.000735 1367.92578 1372.10449
1354.0 0.000739 1367.29041 1371.57263
1358.0 0.000736 1366.64844 1371.03931
1312.0 0.000762 1365.99976 1370.50464
1372.0 0.000729 1365.34448 1369.96948
1289.0 0.000776 1364.68274 1369.43469
1357.0 0.000737 1364.01428 1368.90100
1360.0 0.000735 1363.33911 1368.36951
1340.0 0.000746 1362.65759 1367.84216
1396.0 0.000716 1361.96960 1367.32166
1396.0 0.000716 1361.27515 1366.81165
1338.0 0.000747 1360.57422 1366.31616
1319.0 0.000758 1359.86694 1365.84253
1270.0 0.000787 1359.15344 1365.39893
1332.0 0.000751 1358.43347 1364.99695
1368.0 0.000731 1357.70715 1364.65015
1410.0 0.000709 1356.97461 1364.37708
1337.0 0.000748 1356.23584 1364.19885
1309.0 0.000764 1355.49084 1364.14209
1319.0 0.000758 1354.73975 1364.23608
1312.0 0.000762 1353.98254 1364.51697
1352.0 0.000740 1353.21912 1365.02319
1322.0 0.000756 1352.44995 1365.79883
1351.0 0.000740 1351.67444 1366.88977
1354.0 0.000739 1350.89307 1368.34314
1327.0 0.000754 1350.10571 1370.20422
1325.0 0.000755 1349.31226 1372.51184
1305.0 0.000766 1348.51306 1375.29187
1335.0 0.000749 1347.70801 1378.54907
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592.0 0.001689 377.09787 624.55139
631.0 0.001585 377.17404 613.89655
615.0 0.001626 377.25089 601.93842
519.0 0.001927 377.32834 588.96930
566.0 0.001767 377.40649 575.31134
501.0 0.001996 377.48529 561.29877
515.0 0.001942 377.56467 547.25714
523.0 0.001912 377.64456 533.48730
510.0 0.001961 377.72504 520.25262
506.0 0.001976 377.80603 507.77243
476.0 0.002101 377.88754 496.21906
466.0 0.002146 377.96942 485.71832
471.0 0.002123 378.05182 476.35217
483.0 0.002070 378.13458 468.16220
453.0 0.002208 378.21768 461.15320
456.0 0.002193 378.30118 455.29828
436.0 0.002294 378.38498 450.54193
461.0 0.002169 378.46902 446.80484
427.0 0.002342 378.55328 443.98795
440.0 0.002273 378.63782 441.97629
482.0 0.002075 378.72250 440.64249
432.0 0.002315 378.80725 439.85239
429.0 0.002331 378.89218 439.46753
459.0 0.002179 378.97717 439.35071
459.0 0.002179 379.06219 439.36996
456.0 0.002193 379.14713 439.40430
434.0 0.002304 379.23209 439.34927
454.0 0.002203 379.31693 439.12170
430.0 0.002326 379.40155 438.66577
461.0 0.002169 379.48608 437.95572
424.0 0.002358 379.57040 436.99609
437.0 0.002288 379.65445 435.81992
425.0 0.002353 379.73813 434.48413
442.0 0.002262 379.82150 433.06418
406.0 0.002463 379.90451 431.64771
447.0 0.002237 379.98706 430.33054
459.0 0.002179 380.06903 429.21048
439.0 0.002278 380.15054 428.38626
453.0 0.002208 380.23145 427.95151
430.0 0.002326 380.31168 427.99469
398.0 0.002513 380.39127 428.59549
427.0 0.002342 380.47012 429.82324
471.0 0.002123 380.54819 431.73666
422.0 0.002370 380.62534 434.38062
412.0 0.002427 380.70166 437.78766
455.0 0.002198 380.77704 441.97449
467.0 0.002141 380.85138 446.94345
465.0 0.002151 380.92468 452.68082
470.0 0.002128 380.99689 459.15628
452.0 0.002212 381.06796 466.32202
483.0 0.002070 381.13773 474.11282
494.0 0.002024 381.20627 482.44559
505.0 0.001980 381.27350 491.21793
522.0 0.001916 381.33926 500.30862
526.0 0.001901 381.40366 509.57623
533.0 0.001876 381.46652 518.85864
531.0 0.001883 381.52783 527.97443
549.0 0.001821 381.58746 536.72223
567.0 0.001764 381.64548 544.88446
555.0 0.001802 381.70175 552.23242
546.0 0.001832 381.75623 558.53284
574.0 0.001742 381.80881 563.55902
559.0 0.001789 381.85950 567.10901
564.0 0.001773 381.90823 569.02051
576.0 0.001736 381.95490 569.19128
566.0 0.001767 381.99948 567.59235
550.0 0.001818 382.04193 564.26227
576.0 0.001736 382.08218 559.34186
522.0 0.001916 382.12015 553.00293
548.0 0.001825 382.15579 545.46729
594.0 0.001684 382.18906 536.97992
503.0 0.001988 382.21988 527.79041
504.0 0.001984 382.24820 518.14270
517.0 0.001934 382.27399 508.26349
525.0 0.001905 382.29715 498.35892
477.0 0.002096 382.31766 488.60901
485.0 0.002062 382.33548 479.16595
455.0 0.002198 382.35049 470.15356
468.0 0.002137 382.36267 461.66745
467.0 0.002141 382.37201 453.77597
462.0 0.002165 382.37842 446.52502
418.0 0.002392 382.38187 439.93875
457.0 0.002188 382.38226 434.02643
419.0 0.002387 382.37961 428.78455
457.0 0.002188 382.37387 424.20218
433.0 0.002309 382.36493 420.26297
418.0 0.002392 382.35281 416.94873
429.0 0.002331 382.33749 414.24100
430.0 0.002326 382.31885 412.12274
415.0 0.002410 382.29691 410.57935
396.0 0.002525 382.27161 409.59814
443.0 0.002257 382.24295 409.16861
384.0 0.002604 382.21085 409.28070
429.0 0.002331 382.17535 409.92352
429.0 0.002331 382.13635 411.08295
384.0 0.002604 382.09387 412.73953
434.0 0.002304 382.04791 414.86707
441.0 0.002268 381.99838 417.42984
385.0 0.002597 381.94528 420.38208
438.0 0.002283 381.88867 423.66638
439.0 0.002278 381.82849 427.21524
408.0 0.002451 381.76471 430.94998
428.0 0.002336 381.69736 434.78397
422.0 0.002370 381.62650 438.62482
444.0 0.002252 381.55197 442.37711
422.0 0.002370 381.47388 445.94711
432.0 0.002315 381.39224 449.24680
438.0 0.002283 381.30713 452.19952
469.0 0.002132 381.21841 454.74515
438.0 0.002283 381.12619 456.84204
479.0 0.002088 381.03052 458.48700
447.0 0.002237 380.93143 459.69418
451.0 0.002217 380.82889 460.50977
430.0 0.002326 380.72293 461.00494
450.0 0.002222 380.61377 461.27039
458.0 0.002183 380.50125 461.40714
482.0 0.002075 380.38547 461.52054
459.0 0.002179 380.26654 461.71158
426.0 0.002347 380.14459 462.07101
469.0 0.002132 380.01950 462.67270
422.0 0.002370 379.89145 463.57065
485.0 0.002062 379.76062 464.79416
464.0 0.002155 379.62689 466.34680
460.0 0.002174 379.49042 468.20447
445.0 0.002247 379.35135 470.31564
485.0 0.002062 379.20987 472.60336
484.0 0.002066 379.06586 474.96722
446.0 0.002242 378.91956 477.28885
478.0 0.002092 378.77118 479.43774
491.0 0.002037 378.62064 481.27966
506.0 0.001976 378.46817 482.68814
481.0 0.002079 378.31390 483.55414
488.0 0.002049 378.15808 483.79675
453.0 0.002208 378.00064 483.36917
459.0 0.002179 377.84186 482.26068
456.0 0.002193 377.68185 480.49326
481.0 0.002079 377.52097 478.11591
461.0 0.002169 377.35910 475.19608
468.0 0.002137 377.19653 471.81299
475.0 0.002105 377.03360 468.05212
465.0 0.002151 376.87024 464.00171
463.0 0.002160 376.70676 459.75241
440.0 0.002273 376.54333 455.39572
443.0 0.002257 376.38034 451.02612
448.0 0.002232 376.21774 446.74045
423.0 0.002364 376.05585 442.63800
407.0 0.002457 375.89502 438.81973
452.0 0.002212 375.73520 435.38635
439.0 0.002278 375.57681 432.43723
431.0 0.002320 375.42007 430.06888
440.0 0.002273 375.26529 428.37463
450.0 0.002222 375.11255 427.44321
426.0 0.002347 374.96216 427.35928
409.0 0.002445 374.81451 428.20209
444.0 0.002252 374.66962 430.04465
446.0 0.002242 374.52786 432.95340
466.0 0.002146 374.38953 436.98550
451.0 0.002217 374.25494 442.18643
479.0 0.002088 374.12421 448.58698
473.0 0.002114 373.99768 456.20197
476.0 0.002101 373.87561 465.02380
526.0 0.001901 373.75836 475.02112
469.0 0.002132 373.64603 486.13336
512.0 0.001953 373.53897 498.26831
472.0 0.002119 373.43753 511.29941
519.0 0.001927 373.34180 525.06195
566.0 0.001767 373.25217 539.35413
569.0 0.001757 373.16885 553.93451
594.0 0.001684 373.09216 568.52649
611.0 0.001637 373.02225 582.82178
591.0 0.001692 372.95941 596.48688
607.0 0.001647 372.90390 609.17657
662.0 0.001511 372.85590 620.54468
617.0 0.001621 372.81564 630.26062
607.0 0.001647 372.78333 638.02344
647.0 0.001546 372.75919 643.57709
643.0 0.001555 372.74338 646.72260
624.0 0.001603 372.73608 647.33130
652.0 0.001534 372.73743 645.35388
650.0 0.001538 372.74756 640.82855
652.0 0.001534 372.76660 633.88361
638.0 0.001567 372.79468 624.72949
652.0 0.001534 372.83182 613.64569
624.0 0.001603 372.87811 600.96021
548.0 0.001825 372.93359 587.02863
537.0 0.001862 372.99823 572.21362
585.0 0.001709 373.07193 556.86902
536.0 0.001866 373.15482 541.32794
529.0 0.001890 373.24667 525.89276
510.0 0.001961 373.34732 510.82974
456.0 0.002193 373.45676 496.36560
456.0 0.002193 373.57468 482.68417
457.0 0.002188 373.70084 469.92719
434.0 0.002304 373.83484 458.19525
447.0 0.002237 373.97653 447.54980
464.0 0.002155 374.12543 438.01746
461.0 0.002169 374.28098 429.59384
445.0 0.002247 374.44287 422.25040
426.0 0.002347 374.61044 415.93777
436.0 0.002294 374.78305 410.59329
432.0 0.002315 374.95987 406.14511
402.0 0.002488 375.14035 402.51755
381.0 0.002625 375.32358 399.63513
414.0 0.002415 375.50839 397.42499
371.0 0.002695 375.69412 395.82086
426.0 0.002347 375.87952 394.76276
366.0 0.002732 376.06335 394.19928
383.0 0.002611 376.24420 394.08649
428.0 0.002336 376.42096 394.38834
424.0 0.002358 376.59195 395.07462
378.0 0.002646 376.75555 396.11917
395.0 0.002532 376.90997 397.49924
377.0 0.002653 377.05347 399.19238
391.0 0.002558 377.18402 401.17484
393.0 0.002545 377.29941 403.41992
382.0 0.002618 377.39746 405.89661
445.0 0.002247 377.47571 408.56781
384.0 0.002604 377.53159 411.39044
428.0 0.002336 377.56229 414.31497
397.0 0.002519 377.56500 417.28589
448.0 0.002232 377.53653 420.24265
445.0 0.002247 377.47372 423.12076
410.0 0.002439 377.37296 425.85529
466.0 0.002146 377.23059 428.38181
410.0 0.002439 377.04276 430.64041
460.0 0.002174 376.80554 432.57898
434.0 0.002304 376.51425 434.15829
473.0 0.002114 376.16443 435.35583
441.0 0.002268 375.75159 436.17068
400.0 0.002500 375.27005 436.62415
415.0 0.002410 374.71472 436.76248
416.0 0.002404 374.07996 436.65237
415.0 0.002410 373.36038 436.37708
388.0 0.002577 372.54871 436.02664
425.0 0.002353 371.63879 435.69485
429.0 0.002331 370.62390 435.46991
448.0 0.002232 369.49753 435.42831
420.0 0.002381 368.25055 435.62778
454.0 0.002203 366.87570 436.10632
451.0 0.002217 365.36584 436.87759
442.0 0.002262 363.71002 437.92548
471.0 0.002123 361.90012 439.21002
466.0 0.002146 359.92657 440.66306
430.0 . . .
_pd_meas_number_of_points        6700
_pd_proc_number_of_points        6700

_reflns_number_total             228
_reflns_limit_h_min              0
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              6
_reflns_limit_l_min              0
_reflns_limit_l_max              5
_reflns_d_resolution_high        1.345
_reflns_d_resolution_low         15.968
#--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_2A_publ
_database_code_depnum_ccdc_archive 'CCDC 1950854'
loop_
_audit_author_name
_audit_author_address
'Magdalena Lozinska'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-01-23 downloaded from the CCDC.
;

_pd_block_id                     2019-07-02T12:01|2A|m|g

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2019-07-02T12:01
# start Validation Reply Form
_vrf_RADNW01_2A_publ             
;
PROBLEM: The radiation wavelength lies outside the expected range
RESPONSE: K-Alpha1 was used
;
_vrf_PLAT601_2A_publ             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        321 Ang**3
RESPONSE: Porous structure
;
_vrf_PLAT902_2A_publ             
;
PROBLEM: No (Interpretable) Reflections Found in FCF ....     Please Check 
RESPONSE:Laboratory powder X-ray diffraction data
;
_vrf_PLAT077_2A_publ             
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check 
RESPONSE: Laboratory powder X-ray diffraction data
;
_vrf_PLAT242_2A_publ             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         O3 Check 
RESPONSE: Laboratory powder X-ray diffraction data
;
_vrf_PLAT313_2A_publ             
;
PROBLEM: Oxygen with Three Covalent Bonds (rare) ........         O5 Check 
RESPONSE: Cations are present
;
_vrf_PLAT702_2A_publ             
;
PROBLEM: Angle   Calc  179.76(13), Rep      180.00, Dev..       1.85 Sigma 
RESPONSE: Laboratory powder X-ray diffraction data
;

#=============================================================================
# 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               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_pd_char_colour                  white # use ICDD colour descriptions
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.00
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     25
_refine_ls_goodness_of_fit_all   1.38
_refine_ls_number_restraints     28
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate

_cell_measurement_temperature    298

_cell_special_details            
; ?
;

_geom_special_details            ?

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

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

# 8. Phase information from GSAS

_pd_phase_name                   'from C:/gsas/MyWork-GSAS/LTL/MML886/LaK-L.cif'
_cell_length_a                   18.38886(29)
_cell_length_b                   18.38886
_cell_length_c                   7.37587(14)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_volume                     2160.00(7)
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 6/m m m'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 x-y,+x,+z
3 -y,x-y,+z
4 -x,-y,+z
5 y-x,-x,+z
6 +y,y-x,+z
7 y-x,+y,+z
8 -x,y-x,+z
9 -y,-x,+z
10 x-y,-y,+z
11 +x,x-y,+z
12 +y,+x,+z
-1 -x,-y,-z
-2 y-x,-x,-z
-3 +y,y-x,-z
-4 +x,+y,-z
-5 x-y,+x,-z
-6 -y,x-y,-z
-7 x-y,-y,-z
-8 +x,x-y,-z
-9 +y,+x,-z
-10 y-x,+y,-z
-11 -x,y-x,-z
-12 -y,-x,-z

# 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
La La1 0.3333 0.6667 0.5 0.635(5) Uiso 0.055 2
La La2 0.0 0.5 0.5 0.2686(22) Uiso 0.055 3
O O1 0.0 0.2742(7) 0.5 1.0 Uiso 0.0077(7) 6
O O2 0.1652(4) 0.3303(7) 0.5 1.0 Uiso 0.0077(7) 6
O O3 0.26584(23) 0.5316(5) 0.2613(11) 1.0 Uiso 0.0077(7) 12
O O4 0.1045(4) 0.4134(4) 0.3293(8) 1.0 Uiso 0.0077(7) 24
O O5 0.42489(27) 0.8497(5) 0.2781(12) 1.0 Uiso 0.0077(7) 12
O O6 0.1520(5) 0.4831(5) 0.0 1.0 Uiso 0.0077(7) 12
Si SI1 0.09174(26) 0.35219(30) 0.5 0.75 Uiso 0.0077(7) 12
Al Al1 0.09174(26) 0.35219(30) 0.5 0.25 Uiso 0.0077(7) 12
Si SI2 0.16494(27) 0.49770(23) 0.21643(34) 0.75 Uiso 0.0077(7) 24
Al Al2 0.16494(27) 0.49770(23) 0.21643(34) 0.25 Uiso 0.0077(7) 24
K K1 0.3333 0.6667 0.5 0.365(5) Uiso 0.025 2
K K3 0.0 0.3186(9) 0.0 0.321(5) Uiso 0.034 6

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'Al0.13 K0.04 La0.03 O Si0.38'
_chemical_formula_weight         35.9108
_cell_formula_units_Z            72

# 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
La1 O3 2.780(8) . 1_555 N
La1 O3 2.780(8) . 3_665 N
La1 O3 2.779(8) . 5_565 N
La1 O3 2.779(8) . -2_566 N
La1 O3 2.780(8) . -4_556 N
La1 O3 2.780(8) . -6_666 N
La2 O5 2.899(8) . 3_665 N
La2 O5 2.899(8) . 6_455 N
La2 O5 2.899(8) . -3_456 N
La2 O5 2.899(8) . -6_666 N
O1 SI1 1.576(6) . 1_555 N
O1 SI1 1.576(6) . 8_555 N
O1 Al1 1.576(6) . 1_555 N
O1 Al1 1.576(6) . 8_555 N
O2 SI1 1.591(5) . 1_555 N
O2 SI1 1.590(5) . 7_555 N
O2 Al1 1.591(5) . 1_555 N
O2 Al1 1.590(5) . 7_555 N
O3 La1 2.780(8) . 1_555 N
O3 SI2 1.669(5) . 1_555 N
O3 SI2 1.667(5) . 7_555 N
O3 Al2 1.669(5) . 1_555 N
O3 Al2 1.667(5) . 7_555 N
O3 K1 2.780(8) . 1_555 N
O4 SI1 1.626(6) . 1_555 N
O4 Al1 1.626(6) . 1_555 N
O4 SI2 1.615(6) . 1_555 N
O4 Al2 1.615(6) . 1_555 N
O4 K3 3.047(7) . 1_555 N
O5 La2 2.899(8) . 2_665 N
O5 SI2 1.641(4) . 5_565 N
O5 SI2 1.640(4) . 9_665 N
O5 Al2 1.641(4) . 5_565 N
O5 Al2 1.640(4) . 9_665 N
O5 K1 3.343(9) . 1_555 N
O6 SI2 1.6165(27) . 1_555 N
O6 SI2 1.6165(27) . -4_555 N
O6 Al2 1.6165(27) . 1_555 N
O6 Al2 1.6165(27) . -4_555 N
O6 K3 2.917(12) . 1_555 N
SI1 O1 1.576(6) . 1_555 N
SI1 O2 1.591(5) . 1_555 N
SI1 O4 1.626(6) . 1_555 N
SI1 O4 1.626(6) . -4_556 N
SI1 SI1 2.922(8) . 8_555 N
SI1 Al1 3.103(8) . 7_555 N
SI1 Al1 2.922(8) . 8_555 N
SI1 K3 3.9732(18) . 1_555 N
SI1 K3 3.9732(18) . 1_556 N
Al1 O1 1.576(6) . 1_555 N
Al1 O2 1.591(5) . 1_555 N
Al1 O4 1.626(6) . 1_555 N
Al1 O4 1.626(6) . -4_556 N
Al1 SI1 3.103(8) . 7_555 N
Al1 SI1 2.922(8) . 8_555 N
Al1 Al1 3.103(8) . 7_555 N
Al1 Al1 2.922(8) . 8_555 N
Al1 Al2 3.122(5) . 1_555 N
Al1 Al2 3.122(5) . -4_556 N
Al1 K3 3.9732(18) . 1_555 N
Al1 K3 3.9732(18) . 1_556 N
SI2 O3 1.669(5) . 1_555 N
SI2 O4 1.615(6) . 1_555 N
SI2 O5 1.641(4) . 3_665 N
SI2 O6 1.6165(27) . 1_555 N
SI2 Al2 3.086(8) . 7_555 N
SI2 Al2 3.118(7) . 11_565 N
SI2 K1 3.741(4) . 1_555 N
SI2 K3 3.551(9) . 1_555 N
Al2 O3 1.669(5) . 1_555 N
Al2 O4 1.615(6) . 1_555 N
Al2 O5 1.641(4) . 3_665 N
Al2 O6 1.6165(27) . 1_555 N
Al2 Al1 3.122(5) . 1_555 N
Al2 SI2 3.086(8) . 7_555 N
Al2 SI2 3.118(7) . 11_565 N
Al2 Al2 3.086(8) . 7_555 N
Al2 Al2 3.118(7) . 11_565 N
Al2 Al2 3.193(5) . -4_555 N
Al2 K1 3.741(4) . 1_555 N
Al2 K3 3.551(9) . 1_555 N
K1 O3 2.780(8) . 1_555 N
K1 O3 2.780(8) . 3_665 N
K1 O3 2.779(8) . 5_565 N
K1 O3 2.779(8) . -2_566 N
K1 O3 2.780(8) . -4_556 N
K1 O3 2.780(8) . -6_666 N
K1 O5 3.343(9) . 1_555 N
K1 O5 3.343(9) . 3_665 N
K1 O5 3.344(9) . 5_565 N
K1 O5 3.344(9) . -2_566 N
K1 O5 3.343(9) . -4_556 N
K1 O5 3.343(9) . -6_666 N
K1 SI2 3.741(4) . 1_555 N
K1 SI2 3.742(4) . 3_665 N
K1 SI2 3.740(4) . 5_565 N
K1 SI2 3.742(4) . 7_555 N
K1 SI2 3.741(4) . 9_665 N
K1 SI2 3.740(4) . 11_565 N
K1 SI2 3.740(4) . -2_566 N
K1 SI2 3.741(4) . -4_556 N
K1 SI2 3.742(4) . -6_666 N
K1 SI2 3.740(4) . -8_566 N
K1 SI2 3.742(4) . -10_556 N
K1 SI2 3.741(4) . -12_666 N
K1 Al2 3.741(4) . 1_555 N
K1 Al2 3.742(4) . 3_665 N
K1 Al2 3.740(4) . 5_565 N
K1 Al2 3.742(4) . 7_555 N
K1 Al2 3.741(4) . 9_665 N
K1 Al2 3.740(4) . 11_565 N
K1 Al2 3.740(4) . -2_566 N
K1 Al2 3.741(4) . -4_556 N
K1 Al2 3.742(4) . -6_666 N
K1 Al2 3.740(4) . -8_566 N
K1 Al2 3.742(4) . -10_556 N
K1 Al2 3.741(4) . -12_666 N
K3 O4 3.047(7) . 1_555 N
K3 O4 3.047(7) . 8_555 N
K3 O4 3.047(7) . -4_555 N
K3 O4 3.047(7) . -11_555 N
K3 O6 2.917(12) . 1_555 N
K3 O6 2.917(12) . 8_555 N
K3 SI1 3.9732(18) . 1_554 N
K3 SI1 3.9732(18) . 1_555 N
K3 SI1 3.9732(18) . 8_554 N
K3 SI1 3.9732(18) . 8_555 N
K3 Al1 3.9732(18) . 1_554 N
K3 Al1 3.9732(18) . 1_555 N
K3 Al1 3.9732(18) . 8_554 N
K3 Al1 3.9732(18) . 8_555 N
K3 SI2 3.551(9) . 1_555 N
K3 SI2 3.551(9) . 8_555 N
K3 SI2 3.551(9) . -4_555 N
K3 SI2 3.551(9) . -11_555 N
K3 Al2 3.551(9) . 1_555 N
K3 Al2 3.551(9) . 8_555 N
K3 Al2 3.551(9) . -4_555 N
K3 Al2 3.551(9) . -11_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
SI1 O1 SI1 136.0(10) 1_555 . 8_555 N
SI1 O1 Al1 0.0 1_555 . 1_555 N
SI1 O1 Al1 136.0(10) 1_555 . 8_555 N
SI1 O1 Al1 136.0(10) 8_555 . 1_555 N
SI1 O1 Al1 0.0 8_555 . 8_555 N
Al1 O1 Al1 136.0(10) 1_555 . 8_555 N
SI1 O2 SI1 154.6(10) 1_555 . 7_555 N
SI1 O2 Al1 0.0 1_555 . 1_555 N
SI1 O2 Al1 154.6(10) 1_555 . 7_555 N
SI1 O2 Al1 154.6(10) 7_555 . 1_555 N
SI1 O2 Al1 0.0 7_555 . 7_555 N
Al1 O2 Al1 154.6(10) 1_555 . 7_555 N
SI2 O3 SI2 135.4(6) 1_555 . 7_555 N
SI2 O3 Al2 0.0 1_555 . 1_555 N
SI2 O3 Al2 135.4(6) 1_555 . 7_555 N
SI2 O3 K1 112.04(30) 1_555 . 1_555 N
SI2 O3 Al2 135.4(6) 7_555 . 1_555 N
SI2 O3 Al2 0.0 7_555 . 7_555 N
SI2 O3 K1 112.14(30) 7_555 . 1_555 N
Al2 O3 Al2 135.4(6) 1_555 . 7_555 N
Al2 O3 K1 112.04(30) 1_555 . 1_555 N
Al2 O3 K1 112.14(30) 7_555 . 1_555 N
SI1 O4 Al1 0.0 1_555 . 1_555 N
SI1 O4 SI2 148.8(5) 1_555 . 1_555 N
SI1 O4 Al2 148.8(5) 1_555 . 1_555 N
SI1 O4 K3 112.9(4) 1_555 . 1_555 N
Al1 O4 SI2 148.8(5) 1_555 . 1_555 N
Al1 O4 Al2 148.8(5) 1_555 . 1_555 N
Al1 O4 K3 112.9(4) 1_555 . 1_555 N
SI2 O4 Al2 0.0 1_555 . 1_555 N
SI2 O4 K3 94.18(34) 1_555 . 1_555 N
Al2 O4 K3 94.18(34) 1_555 . 1_555 N
SI2 O5 SI2 143.7(7) 5_565 . 9_665 N
SI2 O5 Al2 0.0 5_565 . 5_565 N
SI2 O5 Al2 143.7(7) 5_565 . 9_665 N
SI2 O5 Al2 143.7(7) 9_665 . 5_565 N
SI2 O5 Al2 0.0 9_665 . 9_665 N
Al2 O5 Al2 143.7(7) 5_565 . 9_665 N
SI2 O6 SI2 161.9(7) 1_555 . -4_555 N
SI2 O6 Al2 0.0 1_555 . 1_555 N
SI2 O6 Al2 161.9(7) 1_555 . -4_555 N
SI2 O6 K3 99.1(4) 1_555 . 1_555 N
SI2 O6 Al2 161.9(7) -4_555 . 1_555 N
SI2 O6 Al2 0.0 -4_555 . -4_555 N
SI2 O6 K3 99.1(4) -4_555 . 1_555 N
Al2 O6 Al2 161.9(7) 1_555 . -4_555 N
Al2 O6 K3 99.1(4) 1_555 . 1_555 N
Al2 O6 K3 99.1(4) -4_555 . 1_555 N
O1 SI1 O2 115.3(7) 1_555 . 1_555 N
O1 SI1 O4 110.4(4) 1_555 . 1_555 N
O1 SI1 O4 110.4(4) 1_555 . -4_556 N
O2 SI1 O4 109.2(4) 1_555 . 1_555 N
O2 SI1 O4 109.2(4) 1_555 . -4_556 N
O4 SI1 O4 101.5(6) 1_555 . -4_556 N
O1 Al1 O2 115.3(7) 1_555 . 1_555 N
O1 Al1 O4 110.4(4) 1_555 . 1_555 N
O1 Al1 O4 110.4(4) 1_555 . -4_556 N
O2 Al1 O4 109.2(4) 1_555 . 1_555 N
O2 Al1 O4 109.2(4) 1_555 . -4_556 N
O4 Al1 O4 101.5(6) 1_555 . -4_556 N
O3 SI2 O4 111.0(4) 1_555 . 1_555 N
O3 SI2 O5 104.8(5) 1_555 . 3_665 N
O3 SI2 O6 107.6(5) 1_555 . 1_555 N
O3 SI2 K3 135.2(4) 1_555 . 1_555 N
O4 SI2 O5 110.9(4) 1_555 . 3_665 N
O4 SI2 O6 112.1(5) 1_555 . 1_555 N
O4 SI2 K3 58.85(29) 1_555 . 1_555 N
O5 SI2 O6 110.1(5) 3_665 . 1_555 N
O5 SI2 K3 119.7(5) 3_665 . 1_555 N
O6 SI2 K3 54.22(35) 1_555 . 1_555 N
O3 Al2 O4 111.0(4) 1_555 . 1_555 N
O3 Al2 O5 104.8(5) 1_555 . 3_665 N
O3 Al2 O6 107.6(5) 1_555 . 1_555 N
O3 Al2 K1 43.54(28) 1_555 . 1_555 N
O3 Al2 K3 135.2(4) 1_555 . 1_555 N
O4 Al2 O5 110.9(4) 1_555 . 3_665 N
O4 Al2 O6 112.1(5) 1_555 . 1_555 N
O4 Al2 K1 113.30(28) 1_555 . 1_555 N
O4 Al2 K3 58.85(29) 1_555 . 1_555 N
O5 Al2 O6 110.1(5) 3_665 . 1_555 N
O5 Al2 K1 63.3(4) 3_665 . 1_555 N
O5 Al2 K3 119.7(5) 3_665 . 1_555 N
O6 Al2 K1 133.0(4) 1_555 . 1_555 N
O6 Al2 K3 54.22(35) 1_555 . 1_555 N
K1 Al2 K3 171.99(18) 1_555 . 1_555 N
O3 K1 O3 84.15(24) 1_555 . 3_665 N
O3 K1 O3 84.17(24) 1_555 . 5_565 N
O3 K1 O3 134.49(11) 1_555 . -2_566 N
O3 K1 O3 78.58(32) 1_555 . -4_556 N
O3 K1 O3 134.43(11) 1_555 . -6_666 N
O3 K1 Al2 24.42(6) 1_555 . 1_555 N
O3 K1 Al2 69.34(8) 1_555 . 3_665 N
O3 K1 Al2 101.59(14) 1_555 . 5_565 N
O3 K1 Al2 24.37(6) 1_555 . 7_555 N
O3 K1 Al2 101.56(14) 1_555 . 9_665 N
O3 K1 Al2 69.40(8) 1_555 . 11_565 N
O3 K1 Al2 155.39(5) 1_555 . -2_566 N
O3 K1 Al2 78.32(14) 1_555 . -4_556 N
O3 K1 Al2 110.81(9) 1_555 . -6_666 N
O3 K1 Al2 110.88(9) 1_555 . -8_566 N
O3 K1 Al2 78.29(14) 1_555 . -10_556 N
O3 K1 Al2 155.29(6) 1_555 . -12_666 N
O3 K1 O3 84.17(24) 3_665 . 5_565 N
O3 K1 O3 134.49(11) 3_665 . -2_566 N
O3 K1 O3 134.43(11) 3_665 . -4_556 N
O3 K1 O3 78.58(32) 3_665 . -6_666 N
O3 K1 Al2 101.57(14) 3_665 . 1_555 N
O3 K1 Al2 24.41(6) 3_665 . 3_665 N
O3 K1 Al2 69.37(8) 3_665 . 5_565 N
O3 K1 Al2 69.38(8) 3_665 . 7_555 N
O3 K1 Al2 24.38(6) 3_665 . 9_665 N
O3 K1 Al2 101.58(14) 3_665 . 11_565 N
O3 K1 Al2 110.85(9) 3_665 . -2_566 N
O3 K1 Al2 155.33(5) 3_665 . -4_556 N
O3 K1 Al2 78.31(14) 3_665 . -6_666 N
O3 K1 Al2 155.35(6) 3_665 . -8_566 N
O3 K1 Al2 110.84(9) 3_665 . -10_556 N
O3 K1 Al2 78.30(14) 3_665 . -12_666 N
O3 K1 O3 78.62(32) 5_565 . -2_566 N
O3 K1 O3 134.49(11) 5_565 . -4_556 N
O3 K1 O3 134.49(11) 5_565 . -6_666 N
O3 K1 Al2 69.37(8) 5_565 . 1_555 N
O3 K1 Al2 101.58(14) 5_565 . 3_665 N
O3 K1 Al2 24.42(6) 5_565 . 5_565 N
O3 K1 Al2 101.56(14) 5_565 . 7_555 N
O3 K1 Al2 69.40(8) 5_565 . 9_665 N
O3 K1 Al2 24.39(6) 5_565 . 11_565 N
O3 K1 Al2 78.35(14) 5_565 . -2_566 N
O3 K1 Al2 110.86(9) 5_565 . -4_556 N
O3 K1 Al2 155.36(6) 5_565 . -6_666 N
O3 K1 Al2 78.33(14) 5_565 . -8_566 N
O3 K1 Al2 155.33(6) 5_565 . -10_556 N
O3 K1 Al2 110.89(9) 5_565 . -12_666 N
O3 K1 O3 84.17(24) -2_566 . -4_556 N
O3 K1 O3 84.17(24) -2_566 . -6_666 N
O3 K1 Al2 110.86(9) -2_566 . 1_555 N
O3 K1 Al2 155.36(6) -2_566 . 3_665 N
O3 K1 Al2 78.35(14) -2_566 . 5_565 N
O3 K1 Al2 155.33(6) -2_566 . 7_555 N
O3 K1 Al2 110.89(9) -2_566 . 9_665 N
O3 K1 Al2 78.33(14) -2_566 . 11_565 N
O3 K1 Al2 24.42(6) -2_566 . -2_566 N
O3 K1 Al2 69.37(8) -2_566 . -4_556 N
O3 K1 Al2 101.58(14) -2_566 . -6_666 N
O3 K1 Al2 24.39(6) -2_566 . -8_566 N
O3 K1 Al2 101.56(14) -2_566 . -10_556 N
O3 K1 Al2 69.40(8) -2_566 . -12_666 N
O3 K1 O3 84.15(24) -4_556 . -6_666 N
O3 K1 Al2 78.32(14) -4_556 . 1_555 N
O3 K1 Al2 110.81(9) -4_556 . 3_665 N
O3 K1 Al2 155.39(5) -4_556 . 5_565 N
O3 K1 Al2 78.29(14) -4_556 . 7_555 N
O3 K1 Al2 155.29(6) -4_556 . 9_665 N
O3 K1 Al2 110.88(9) -4_556 . 11_565 N
O3 K1 Al2 101.59(14) -4_556 . -2_566 N
O3 K1 Al2 24.42(6) -4_556 . -4_556 N
O3 K1 Al2 69.34(8) -4_556 . -6_666 N
O3 K1 Al2 69.40(8) -4_556 . -8_566 N
O3 K1 Al2 24.37(6) -4_556 . -10_556 N
O3 K1 Al2 101.56(14) -4_556 . -12_666 N
O3 K1 Al2 155.33(5) -6_666 . 1_555 N
O3 K1 Al2 78.31(14) -6_666 . 3_665 N
O3 K1 Al2 110.85(9) -6_666 . 5_565 N
O3 K1 Al2 110.84(9) -6_666 . 7_555 N
O3 K1 Al2 78.30(14) -6_666 . 9_665 N
O3 K1 Al2 155.35(6) -6_666 . 11_565 N
O3 K1 Al2 69.37(8) -6_666 . -2_566 N
O3 K1 Al2 101.57(14) -6_666 . -4_556 N
O3 K1 Al2 24.41(6) -6_666 . -6_666 N
O3 K1 Al2 101.58(14) -6_666 . -8_566 N
O3 K1 Al2 69.38(8) -6_666 . -10_556 N
O3 K1 Al2 24.38(6) -6_666 . -12_666 N
Al2 K1 Al2 91.77(7) 1_555 . 3_665 N
Al2 K1 Al2 91.80(7) 1_555 . 5_565 N
Al2 K1 Al2 48.71(11) 1_555 . 7_555 N
Al2 K1 Al2 112.01(10) 1_555 . 9_665 N
Al2 K1 Al2 49.25(11) 1_555 . 11_565 N
Al2 K1 Al2 131.043(30) 1_555 . -2_566 N
Al2 K1 Al2 67.98(10) 1_555 . -4_556 N
Al2 K1 Al2 130.992(30) 1_555 . -6_666 N
Al2 K1 Al2 88.43(11) 1_555 . -8_566 N
Al2 K1 Al2 88.00(10) 1_555 . -10_556 N
Al2 K1 Al2 180.0000(6) 1_555 . -12_666 N
Al2 K1 Al2 91.78(7) 3_665 . 5_565 N
Al2 K1 Al2 49.24(11) 3_665 . 7_555 N
Al2 K1 Al2 48.71(11) 3_665 . 9_665 N
Al2 K1 Al2 112.01(10) 3_665 . 11_565 N
Al2 K1 Al2 131.017(30) 3_665 . -2_566 N
Al2 K1 Al2 130.992(30) 3_665 . -4_556 N
Al2 K1 Al2 67.97(10) 3_665 . -6_666 N
Al2 K1 Al2 180.0000(5) 3_665 . -8_566 N
Al2 K1 Al2 88.39(11) 3_665 . -10_556 N
Al2 K1 Al2 88.00(10) 3_665 . -12_666 N
Al2 K1 Al2 112.01(10) 5_565 . 7_555 N
Al2 K1 Al2 49.25(11) 5_565 . 9_665 N
Al2 K1 Al2 48.73(11) 5_565 . 11_565 N
Al2 K1 Al2 68.00(10) 5_565 . -2_566 N
Al2 K1 Al2 131.043(30) 5_565 . -4_556 N
Al2 K1 Al2 131.017(30) 5_565 . -6_666 N
Al2 K1 Al2 88.04(10) 5_565 . -8_566 N
Al2 K1 Al2 180.0000(5) 5_565 . -10_556 N
Al2 K1 Al2 88.43(11) 5_565 . -12_666 N
Al2 K1 Al2 91.77(7) 7_555 . 9_665 N
Al2 K1 Al2 91.78(7) 7_555 . 11_565 N
Al2 K1 Al2 180.0000(5) 7_555 . -2_566 N
Al2 K1 Al2 88.00(10) 7_555 . -4_556 N
Al2 K1 Al2 88.39(11) 7_555 . -6_666 N
Al2 K1 Al2 131.017(30) 7_555 . -8_566 N
Al2 K1 Al2 67.97(10) 7_555 . -10_556 N
Al2 K1 Al2 130.992(30) 7_555 . -12_666 N
Al2 K1 Al2 91.80(7) 9_665 . 11_565 N
Al2 K1 Al2 88.43(11) 9_665 . -2_566 N
Al2 K1 Al2 180.0000(6) 9_665 . -4_556 N
Al2 K1 Al2 88.00(10) 9_665 . -6_666 N
Al2 K1 Al2 131.043(30) 9_665 . -8_566 N
Al2 K1 Al2 130.992(30) 9_665 . -10_556 N
Al2 K1 Al2 67.98(10) 9_665 . -12_666 N
Al2 K1 Al2 88.04(10) 11_565 . -2_566 N
Al2 K1 Al2 88.43(11) 11_565 . -4_556 N
Al2 K1 Al2 180.0000(5) 11_565 . -6_666 N
Al2 K1 Al2 68.00(10) 11_565 . -8_566 N
Al2 K1 Al2 131.017(30) 11_565 . -10_556 N
Al2 K1 Al2 131.043(30) 11_565 . -12_666 N
Al2 K1 Al2 91.80(7) -2_566 . -4_556 N
Al2 K1 Al2 91.78(7) -2_566 . -6_666 N
Al2 K1 Al2 48.73(11) -2_566 . -8_566 N
Al2 K1 Al2 112.01(10) -2_566 . -10_556 N
Al2 K1 Al2 49.25(11) -2_566 . -12_666 N
Al2 K1 Al2 91.77(7) -4_556 . -6_666 N
Al2 K1 Al2 49.25(11) -4_556 . -8_566 N
Al2 K1 Al2 48.71(11) -4_556 . -10_556 N
Al2 K1 Al2 112.01(10) -4_556 . -12_666 N
Al2 K1 Al2 112.01(10) -6_666 . -8_566 N
Al2 K1 Al2 49.24(11) -6_666 . -10_556 N
Al2 K1 Al2 48.71(11) -6_666 . -12_666 N
Al2 K1 Al2 91.78(7) -8_566 . -10_556 N
Al2 K1 Al2 91.80(7) -8_566 . -12_666 N
Al2 K1 Al2 91.77(7) -10_556 . -12_666 N
O4 K3 O4 66.24(25) 1_555 . 8_555 N
O4 K3 O4 105.72(34) 1_555 . -4_555 N
O4 K3 O4 150.2(6) 1_555 . -11_555 N
O4 K3 O6 53.36(18) 1_555 . 1_555 N
O4 K3 O6 108.1(4) 1_555 . 8_555 N
O4 K3 SI2 26.97(13) 1_555 . 1_555 N
O4 K3 SI2 85.25(22) 1_555 . 8_555 N
O4 K3 SI2 79.95(24) 1_555 . -4_555 N
O4 K3 SI2 129.3(5) 1_555 . -11_555 N
O4 K3 Al2 26.97(13) 1_555 . 1_555 N
O4 K3 Al2 85.25(22) 1_555 . 8_555 N
O4 K3 Al2 79.95(24) 1_555 . -4_555 N
O4 K3 Al2 129.3(5) 1_555 . -11_555 N
O4 K3 O4 150.2(6) 8_555 . -4_555 N
O4 K3 O4 105.72(34) 8_555 . -11_555 N
O4 K3 O6 108.1(4) 8_555 . 1_555 N
O4 K3 O6 53.36(18) 8_555 . 8_555 N
O4 K3 SI2 85.25(22) 8_555 . 1_555 N
O4 K3 SI2 26.97(13) 8_555 . 8_555 N
O4 K3 SI2 129.3(5) 8_555 . -4_555 N
O4 K3 SI2 79.95(24) 8_555 . -11_555 N
O4 K3 Al2 85.25(22) 8_555 . 1_555 N
O4 K3 Al2 26.97(13) 8_555 . 8_555 N
O4 K3 Al2 129.3(5) 8_555 . -4_555 N
O4 K3 Al2 79.95(24) 8_555 . -11_555 N
O4 K3 O4 66.24(25) -4_555 . -11_555 N
O4 K3 O6 53.36(18) -4_555 . 1_555 N
O4 K3 O6 108.1(4) -4_555 . 8_555 N
O4 K3 SI2 79.95(24) -4_555 . 1_555 N
O4 K3 SI2 129.3(5) -4_555 . 8_555 N
O4 K3 SI2 26.97(13) -4_555 . -4_555 N
O4 K3 SI2 85.25(22) -4_555 . -11_555 N
O4 K3 Al2 79.95(24) -4_555 . 1_555 N
O4 K3 Al2 129.3(5) -4_555 . 8_555 N
O4 K3 Al2 26.97(13) -4_555 . -4_555 N
O4 K3 Al2 85.25(22) -4_555 . -11_555 N
O4 K3 O6 108.1(4) -11_555 . 1_555 N
O4 K3 O6 53.36(18) -11_555 . 8_555 N
O4 K3 SI2 129.3(5) -11_555 . 1_555 N
O4 K3 SI2 79.95(24) -11_555 . 8_555 N
O4 K3 SI2 85.25(22) -11_555 . -4_555 N
O4 K3 SI2 26.97(13) -11_555 . -11_555 N
O4 K3 Al2 129.3(5) -11_555 . 1_555 N
O4 K3 Al2 79.95(24) -11_555 . 8_555 N
O4 K3 Al2 85.25(22) -11_555 . -4_555 N
O4 K3 Al2 26.97(13) -11_555 . -11_555 N
O6 K3 O6 112.1(6) 1_555 . 8_555 N
O6 K3 SI2 26.72(8) 1_555 . 1_555 N
O6 K3 SI2 109.5(5) 1_555 . 8_555 N
O6 K3 SI2 26.72(8) 1_555 . -4_555 N
O6 K3 SI2 109.5(5) 1_555 . -11_555 N
O6 K3 Al2 26.72(8) 1_555 . 1_555 N
O6 K3 Al2 109.5(5) 1_555 . 8_555 N
O6 K3 Al2 26.72(8) 1_555 . -4_555 N
O6 K3 Al2 109.5(5) 1_555 . -11_555 N
O6 K3 SI2 109.5(5) 8_555 . 1_555 N
O6 K3 SI2 26.72(8) 8_555 . 8_555 N
O6 K3 SI2 109.5(5) 8_555 . -4_555 N
O6 K3 SI2 26.72(8) 8_555 . -11_555 N
O6 K3 Al2 109.5(5) 8_555 . 1_555 N
O6 K3 Al2 26.72(8) 8_555 . 8_555 N
O6 K3 Al2 109.5(5) 8_555 . -4_555 N
O6 K3 Al2 26.72(8) 8_555 . -11_555 N
SI2 K3 SI2 95.43(31) 1_555 . 8_555 N
SI2 K3 SI2 53.43(17) 1_555 . -4_555 N
SI2 K3 SI2 119.9(5) 1_555 . -11_555 N
SI2 K3 Al2 0.0 1_555 . 1_555 N
SI2 K3 Al2 95.43(31) 1_555 . 8_555 N
SI2 K3 Al2 53.43(17) 1_555 . -4_555 N
SI2 K3 Al2 119.9(5) 1_555 . -11_555 N
SI2 K3 SI2 119.9(5) 8_555 . -4_555 N
SI2 K3 SI2 53.43(17) 8_555 . -11_555 N
SI2 K3 Al2 95.43(31) 8_555 . 1_555 N
SI2 K3 Al2 0.0 8_555 . 8_555 N
SI2 K3 Al2 119.9(5) 8_555 . -4_555 N
SI2 K3 Al2 53.43(17) 8_555 . -11_555 N
SI2 K3 SI2 95.43(31) -4_555 . -11_555 N
SI2 K3 Al2 53.43(17) -4_555 . 1_555 N
SI2 K3 Al2 119.9(5) -4_555 . 8_555 N
SI2 K3 Al2 0.0 -4_555 . -4_555 N
SI2 K3 Al2 95.43(31) -4_555 . -11_555 N
SI2 K3 Al2 119.9(5) -11_555 . 1_555 N
SI2 K3 Al2 53.43(17) -11_555 . 8_555 N
SI2 K3 Al2 95.43(31) -11_555 . -4_555 N
SI2 K3 Al2 0.0 -11_555 . -11_555 N
Al2 K3 Al2 95.43(31) 1_555 . 8_555 N
Al2 K3 Al2 53.43(17) 1_555 . -4_555 N
Al2 K3 Al2 119.9(5) 1_555 . -11_555 N
Al2 K3 Al2 119.9(5) 8_555 . -4_555 N
Al2 K3 Al2 53.43(17) 8_555 . -11_555 N
Al2 K3 Al2 95.43(31) -4_555 . -11_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                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_measurement_device_type  STOE
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

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

# 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     ?

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

_diffrn_radiation_monochromator  ?

# 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
La 2.075 0.000 0.000 20.5780 2.94817 19.5990 0.24448 11.3727 18.7726 3.28719
133.124 2.14678 International_Tables_Vol_C
O 72.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
Si 27.0 0.000 0.000 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100
81.6937 1.14070 International_Tables_Vol_C
Al 9.0 0.000 0.000 6.42020 3.03870 1.90020 0.74260 1.59360 31.5472 1.96460
85.0886 1.11510 International_Tables_Vol_C
K 2.658 0.000 0.000 8.21860 12.7949 7.43980 0.77480 1.05190 213.187 0.86590
41.6841 1.42280 International_Tables_Vol_C
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_wavelength     1.54056
_diffrn_radiation_type           'Cu K\a'
_pd_proc_ls_prof_R_factor        0.0366
_pd_proc_ls_prof_wR_factor       0.0485
_pd_proc_ls_prof_wR_expected     0.0352
_refine_ls_R_Fsqd_factor         0.09111

_pd_proc_ls_background_function  
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    581.489     2:   -219.711     3:    74.5078     4:    50.1009    
      5:   -8.00256     6:   -64.4518     7:    53.2900     8:    4.51293    
      9:   -54.2245    10:    43.1785    11:   -11.1409    12:   -13.0640    
     13:    6.23275    14:    3.49561    15:   -8.05871    16:   -3.18888    
     17:    27.5310    18:   -31.9492    19:    29.3176    20:   -14.7154    
     21:   -1.86136    22:  -0.512576    23:    2.08354    24:    4.03346    
     25:   -11.4007    26:    18.3086    27:   -18.8427    28:    16.0699    
     29:   -10.0101    30:   0.605444    31:   -8.45946    32:    3.41328    
     33:    3.50224    34:   -6.49629    35:    7.44893    36:   -3.69300    
;

_exptl_absorpt_process_details   
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_T_max  1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min   1.00000
_gsas_exptl_extinct_corr_T_max   1.00000

_pd_proc_ls_profile_function     
;
 CW Profile function number 3 with  19 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.
 #1(GU)   =   80.845 #2(GV)   =   12.172 #3(GW)   =   26.203
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =    0.000
 #7(S/L)  =   0.0234 #8(H/L)  =   0.0235
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.079 #15(L22) =    0.041 #16(L33) =    0.313
 #17(L12) =    0.001 #18(L13) =   -0.045 #19(L23) =    0.051
 Peak tails are ignored  where the intensity is below 0.0001 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff          0.00010
_pd_proc_info_datetime           2019-07-02T12:01:58
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        3.0
_pd_meas_2theta_range_max        69.99
_pd_meas_2theta_range_inc        0.01
_pd_proc_2theta_range_min        3.02172
_pd_proc_2theta_range_max        70.01173
_pd_proc_2theta_range_inc        0.01

loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
924.0 0.001082 867.46539 870.67444
967.0 0.001034 870.98883 874.22498
894.0 0.001119 874.22742 877.49103
895.0 0.001117 877.18256 880.47400
925.0 0.001081 879.85626 883.17584
907.0 0.001103 882.25104 885.59918
905.0 0.001105 884.37036 887.74744
922.0 0.001085 886.21790 889.62427
901.0 0.001110 887.79803 891.23407
903.0 0.001107 889.11542 892.58148
868.0 0.001152 890.17535 893.67194
878.0 0.001139 890.98340 894.51080
842.0 0.001188 891.54559 895.10431
873.0 0.001145 891.86810 895.45850
893.0 0.001120 891.95764 895.58020
865.0 0.001156 891.82104 895.47620
875.0 0.001143 891.46533 895.15344
857.0 0.001167 890.89795 894.61957
902.0 0.001109 890.12634 893.88190
838.0 0.001193 889.15820 892.94812
825.0 0.001212 888.00146 891.82623
823.0 0.001215 886.66382 890.52399
835.0 0.001198 885.15356 889.04956
874.0 0.001144 883.47864 887.41101
896.0 0.001116 881.64728 885.61652
847.0 0.001181 879.66772 883.67432
893.0 0.001120 877.54816 881.59271
867.0 0.001153 875.29688 879.37988
856.0 0.001168 872.92206 877.04413
858.0 0.001166 870.43195 874.59357
863.0 0.001159 867.83472 872.03650
861.0 0.001161 865.13861 869.38116
837.0 0.001195 862.35150 866.63544
825.0 0.001212 859.48151 863.80737
818.0 0.001222 856.53644 860.90491
831.0 0.001203 853.52417 857.93591
822.0 0.001217 850.45233 854.90790
869.0 0.001151 847.32867 851.82880
839.0 0.001192 844.16052 848.70587
855.0 0.001170 840.95526 845.54651
824.0 0.001214 837.72021 842.35809
822.0 0.001217 834.46234 839.14752
817.0 0.001224 831.18854 835.92181
830.0 0.001205 827.90558 832.68768
808.0 0.001238 824.62018 829.45184
813.0 0.001230 821.33862 826.22064
821.0 0.001218 818.06738 823.00055
828.0 0.001208 814.81238 819.79749
815.0 0.001227 811.57971 816.61768
845.0 0.001183 808.37500 813.46661
829.0 0.001206 805.20392 810.35004
884.0 0.001131 802.07178 807.27332
835.0 0.001198 798.98389 804.24170
822.0 0.001217 795.94519 801.26025
823.0 0.001215 792.96069 798.33398
790.0 0.001266 790.03485 795.46729
822.0 0.001217 787.17230 792.66486
791.0 0.001264 784.37726 789.93097
864.0 0.001157 781.65375 787.26971
788.0 0.001269 779.00580 784.68500
798.0 0.001253 776.43719 782.18073
866.0 0.001155 773.95123 779.76025
823.0 0.001215 771.55157 777.42719
777.0 0.001287 769.24121 775.18457
799.0 0.001252 767.02319 773.03546
791.0 0.001264 764.90039 770.98285
816.0 0.001225 762.87531 769.02917
778.0 0.001285 760.95050 767.17706
842.0 0.001188 759.12830 765.42883
821.0 0.001218 757.41058 763.78650
777.0 0.001287 755.79968 762.25232
779.0 0.001284 754.29700 760.82776
750.0 0.001333 752.90430 759.51459
781.0 0.001280 751.62311 758.31445
836.0 0.001196 750.45465 757.22858
803.0 0.001245 749.40002 756.25806
760.0 0.001316 748.46014 755.40387
761.0 0.001314 747.63599 754.66705
793.0 0.001261 746.92810 754.04822
782.0 0.001279 746.33704 753.54791
750.0 0.001333 745.86328 753.16669
758.0 0.001319 745.50702 752.90472
765.0 0.001307 745.26831 752.76221
760.0 0.001316 745.14728 752.73932
789.0 0.001267 745.14362 752.83575
811.0 0.001233 745.25702 753.05121
753.0 0.001328 745.48730 753.38568
815.0 0.001227 745.83380 753.83850
798.0 0.001253 746.29596 754.40918
739.0 0.001353 746.87305 755.09698
763.0 0.001311 747.56403 755.90106
790.0 0.001266 748.36804 756.82050
782.0 0.001279 749.28424 757.85461
802.0 0.001247 750.31116 759.00195
779.0 0.001284 751.44769 760.26154
791.0 0.001264 752.69250 761.63208
776.0 0.001289 754.04413 763.11212
811.0 0.001233 755.50104 764.70038
786.0 0.001272 757.06165 766.39520
778.0 0.001285 758.72424 768.19501
771.0 0.001297 760.48718 770.09827
763.0 0.001311 762.34863 772.10327
759.0 0.001318 764.30652 774.20801
805.0 0.001242 766.35913 776.41089
818.0 0.001222 768.50421 778.70972
750.0 0.001333 770.73993 781.10284
786.0 0.001272 773.06390 783.58795
763.0 0.001311 775.47418 786.16327
768.0 0.001302 777.96832 788.82642
798.0 0.001253 780.54431 791.57550
753.0 0.001328 783.19952 794.40814
755.0 0.001325 785.93182 797.32227
798.0 0.001253 788.73865 800.31549
774.0 0.001292 791.61780 803.38574
782.0 0.001279 794.56647 806.53046
810.0 0.001235 797.58252 809.74756
812.0 0.001232 800.66321 813.03461
797.0 0.001255 803.80603 816.38916
803.0 0.001245 807.00842 819.80896
807.0 0.001239 810.26794 823.29175
744.0 0.001344 813.58173 826.83484
746.0 0.001340 816.94745 830.43616
806.0 0.001241 820.36212 834.09296
810.0 0.001235 823.82367 837.80341
797.0 0.001255 827.32880 841.56451
802.0 0.001247 830.87549 845.37451
766.0 0.001305 834.46069 849.23071
826.0 0.001211 838.08179 853.13068
813.0 0.001230 841.73627 857.07227
811.0 0.001233 845.42139 861.05316
787.0 0.001271 849.13470 865.07117
804.0 0.001244 852.87323 869.12378
786.0 0.001272 856.63489 873.20929
736.0 0.001359 860.41650 877.32495
785.0 0.001274 864.21600 881.46912
816.0 0.001225 868.03033 885.63928
807.0 0.001239 871.85742 889.83380
828.0 0.001208 875.69434 894.05035
820.0 0.001220 879.53888 898.28729
828.0 0.001208 883.38818 902.54242
816.0 0.001225 887.24023 906.81421
819.0 0.001221 891.09210 911.10065
840.0 0.001190 894.94189 915.40039
794.0 0.001259 898.78662 919.71143
808.0 0.001238 902.62451 924.03265
850.0 0.001176 906.45270 928.36230
856.0 0.001168 910.26935 932.69934
870.0 0.001149 914.07184 937.04236
888.0 0.001126 917.85815 941.39038
941.0 0.001063 921.62585 945.74219
847.0 0.001181 925.37311 950.09729
875.0 0.001143 929.09753 954.45477
855.0 0.001170 932.79700 958.81403
881.0 0.001135 936.46954 963.17480
952.0 0.001050 940.11298 967.53674
913.0 0.001095 943.72565 971.90015
1000.0 0.001000 947.30536 976.26508
927.0 0.001079 950.85034 980.63220
950.0 0.001053 954.35852 985.00214
1021.0 0.000979 957.82837 989.37634
980.0 0.001020 961.25775 993.75623
1020.0 0.000980 964.64526 998.14441
1033.0 0.000968 967.98895 1002.54401
1042.0 0.000960 971.28741 1006.96002
1014.0 0.000986 974.53882 1011.39948
987.0 0.001013 977.74170 1015.87390
1092.0 0.000916 980.89453 1020.40094
1098.0 0.000911 983.99591 1025.00891
1186.0 0.000843 987.04413 1029.74158
1231.0 0.000812 990.03809 1034.66748
1244.0 0.000804 992.97632 1039.88928
1226.0 0.000816 995.85767 1045.55737
1261.0 0.000793 998.68060 1051.88452
1216.0 0.000822 1001.44415 1059.16284
1251.0 0.000799 1004.14703 1067.77661
1240.0 0.000806 1006.78827 1078.21399
1302.0 0.000768 1009.36664 1091.06824
1418.0 0.000705 1011.88104 1107.03137
1370.0 0.000730 1014.33075 1126.87329
1465.0 0.000683 1016.71460 1151.40735
1534.0 0.000652 1019.03192 1181.44556
1559.0 0.000641 1021.28156 1217.74377
1654.0 0.000605 1023.46295 1260.94580
1693.0 0.000591 1025.57520 1311.53064
1728.0 0.000579 1027.61780 1369.77686
1746.0 0.000573 1029.58972 1435.74597
1803.0 0.000555 1031.49072 1509.29504
1855.0 0.000539 1033.31995 1590.10815
1908.0 0.000524 1035.07703 1677.74463
1993.0 0.000502 1036.76123 1771.69226
2048.0 0.000488 1038.37244 1871.41882
2115.0 0.000473 1039.90979 1976.41833
2272.0 0.000440 1041.37329 2086.24463
2249.0 0.000445 1042.76245 2200.53271
2344.0 0.000427 1044.07703 2319.00854
2420.0 0.000413 1045.31677 2441.49292
2562.0 0.000390 1046.48132 2567.88916
2641.0 0.000379 1047.57056 2698.18091
2677.0 0.000374 1048.58459 2832.40991
2928.0 0.0003415 1049.52295 2970.67358
2998.0 0.0003336 1050.38574 3113.10522
3038.0 0.0003292 1051.17297 3259.87891
3217.0 0.0003108 1051.88452 3411.19238
3285.0 0.0003044 1052.52075 3567.26929
3431.0 0.0002915 1053.08130 3728.35864
3559.0 0.0002810 1053.56665 3894.72974
3764.0 0.0002657 1053.97681 4066.67871
3920.0 0.0002551 1054.31189 4244.52441
4075.0 0.0002454 1054.57214 4428.61426
4232.0 0.0002363 1054.75793 4619.32910
4427.0 0.0002259 1054.86951 4817.07959
4603.0 0.0002172 1054.90710 5022.31689
4818.0 0.0002076 1054.87109 5235.52734
4983.0 0.0002007 1054.76184 5457.25977
5381.0 0.0001858 1054.57971 5688.09912
5512.0 0.0001814 1054.32532 5928.70654
5717.0 0.0001749 1053.99902 6179.79785
6075.0 0.0001646 1053.60107 6442.18359
6386.0 0.0001566 1053.13232 6716.75146
6608.0 0.0001513 1052.59326 7004.50732
6972.0 0.0001434 1051.98425 7306.56885
7427.0 0.0001346 1051.30615 7624.20801
7699.0 0.0001299 1050.55933 7958.86523
8008.0 0.0001249 1049.74463 8312.18457
8438.0 0.0001185 1048.86255 8686.05762
8775.0 0.0001140 1047.91394 9082.69043
9256.0 0.0001080 1046.89917 9504.65234
9751.0 0.0001026 1045.81946 9955.01172
10283.0 0.0000972 1044.67517 10437.43652
10827.0 0.0000924 1043.46729 10956.39648
11385.0 0.0000878 1042.19653 11517.40137
11977.0 0.0000835 1040.86365 12127.30273
12807.0 0.0000781 1039.46948 12794.67676
13612.0 0.0000735 1038.01501 13530.22656
14324.0 0.0000698 1036.50073 14347.20020
15395.0 0.0000650 1034.92810 15261.61914
16291.0 0.0000614 1033.29736 16292.18066
17685.0 0.0000565 1031.60986 17459.57227
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561.0 0.001783 466.95386 558.71942
544.0 0.001838 466.80142 563.50208
603.0 0.001658 466.64349 568.35907
601.0 0.001664 466.48022 573.22314
589.0 0.001698 466.31174 578.00677
569.0 0.001757 466.13785 582.60199
572.0 0.001748 465.95874 586.88416
595.0 0.001681 465.77441 590.71368
597.0 0.001675 465.58508 593.94482
595.0 0.001681 465.39056 596.43243
582.0 0.001718 465.19098 598.04388
527.0 0.001898 464.98660 598.67133
594.0 0.001684 464.77719 598.24139
598.0 0.001672 464.56293 596.72461
587.0 0.001704 464.34393 594.13867
564.0 0.001773 464.12048 590.54810
600.0 0.001667 463.89227 586.05536
530.0 0.001887 463.65958 580.79218
577.0 0.001733 463.42267 574.90668
562.0 0.001779 463.18134 568.55139
574.0 0.001742 462.93579 561.87604
537.0 0.001862 462.68622 555.01874
517.0 0.001934 462.43289 548.10443
530.0 0.001887 462.17557 541.24207
538.0 0.001859 461.91455 534.52472
559.0 0.001789 461.64996 528.02997
478.0 0.002092 461.38214 521.82050
539.0 0.001855 461.11087 515.94446
525.0 0.001905 460.83646 510.43756
480.0 0.002083 460.55927 505.32358
491.0 0.002037 460.27908 500.61560
498.0 0.002008 459.99622 496.31635
480.0 0.002083 459.71088 492.42212
483.0 0.002070 459.42343 488.92117
461.0 0.002169 459.13364 485.79617
450.0 0.002222 458.84189 483.02661
487.0 0.002053 458.54865 480.58963
465.0 0.002151 458.25357 478.46002
471.0 0.002123 457.95715 476.61273
450.0 0.002222 457.65958 475.02426
473.0 0.002114 457.36127 473.67139
439.0 0.002278 457.06198 472.53329
455.0 0.002198 456.76221 471.59210
505.0 0.001980 456.46234 470.83224
460.0 0.002174 456.16220 470.24045
463.0 0.002160 455.86221 469.80704
501.0 0.001996 455.56262 469.52460
496.0 0.002016 455.26389 469.38757
436.0 0.002294 454.96585 469.39276
424.0 0.002358 454.66895 469.53757
472.0 0.002119 454.37341 469.82059
490.0 0.002041 454.07974 470.24124
482.0 0.002075 453.78778 470.79813
459.0 0.002179 453.49799 471.48877
463.0 0.002160 453.21088 472.31036
463.0 0.002160 452.92621 473.25705
443.0 0.002257 452.64456 474.32132
499.0 0.002004 452.36615 475.49307
475.0 0.002105 452.09149 476.75873
467.0 0.002141 451.82043 478.10080
469.0 0.002132 451.55350 479.49890
454.0 0.002203 451.29114 480.92816
488.0 0.002049 451.03323 482.35889
471.0 0.002123 450.78027 483.75839
459.0 0.002179 450.53256 485.08936
481.0 0.002079 450.29053 486.31250
488.0 0.002049 450.05414 487.38617
438.0 0.002283 449.82385 488.26978
494.0 0.002024 449.60010 488.92615
506.0 0.001976 449.38284 489.32455
495.0 0.002020 449.17252 489.44437
471.0 0.002123 448.96942 489.27762
489.0 0.002045 448.77396 488.82956
445.0 0.002247 448.58609 488.11880
465.0 0.002151 448.40628 487.17654
476.0 0.002101 448.23477 486.04288
463.0 0.002160 448.07196 484.76260
460.0 0.002174 447.91779 483.38370
460.0 0.002174 447.77271 481.95279
445.0 0.002247 447.63699 480.51410
474.0 0.002110 447.51071 479.10797
452.0 0.002212 447.39420 477.76987
480.0 0.002083 447.28763 476.53033
435.0 0.002299 447.19131 475.41595
479.0 0.002088 447.10529 474.44669
455.0 0.002198 447.02982 473.63843
456.0 0.002193 446.96509 473.00302
475.0 0.002105 446.91116 472.54636
469.0 0.002132 446.86826 472.27060
492.0 0.002033 446.83649 472.17398
486.0 0.002058 446.81598 472.24997
454.0 0.002203 446.80679 472.48871
420.0 0.002381 446.80902 472.87698
499.0 0.002004 446.82266 473.39844
467.0 0.002141 446.84781 474.03519
471.0 0.002123 446.88449 474.76810
441.0 0.002268 446.93262 475.57828
464.0 0.002155 446.99216 476.44870
475.0 0.002105 447.06311 477.36459
475.0 0.002105 447.14536 478.31525
521.0 0.001919 447.23874 479.29279
479.0 0.002088 447.34308 480.29214
491.0 0.002037 447.45828 481.31052
479.0 0.002088 447.58411 482.34485
488.0 0.002049 447.72012 483.39178
493.0 0.002028 447.86630 484.43976
475.0 0.002105 448.02219 485.49832
480.0 0.002083 448.18741 486.55438
461.0 0.002169 448.36139 487.60281
526.0 0.001901 448.54391 488.64163
481.0 0.002079 448.73441 489.67197
494.0 0.002024 448.93210 490.69858
489.0 0.002045 449.13666 491.73035
486.0 0.002058 449.34729 492.77792
507.0 0.001972 449.56329 493.85223
443.0 0.002257 449.78366 494.96219
476.0 0.002101 450.00787 496.11285
515.0 0.001942 450.23492 497.30408
516.0 0.001938 450.46356 498.52780
513.0 0.001949 450.69315 499.76923
513.0 0.001949 450.92233 501.00485
485.0 0.002062 451.14996 502.20337
474.0 0.002110 451.37454 503.32520
499.0 0.002004 451.59509 504.32639
472.0 0.002119 451.80994 505.15677
495.0 0.002020 452.01755 505.76102
487.0 0.002053 452.21616 506.10309
501.0 0.001996 452.40433 506.13840
479.0 0.002088 452.58008 505.84018
483.0 0.002070 452.74136 505.19608
501.0 0.001996 452.88632 504.21121
486.0 0.002058 453.01273 502.90561
485.0 0.002062 453.11832 501.31168
477.0 0.002096 453.20056 499.47083
478.0 0.002092 453.25714 497.42896
482.0 0.002075 453.28528 495.23145
489.0 0.002045 453.28223 492.92242
466.0 0.002146 453.24506 490.54156
426.0 0.002347 453.17065 488.12314
474.0 0.002110 453.05579 485.69659
482.0 0.002075 452.89722 483.28629
443.0 0.002257 452.69119 480.91104
496.0 0.002016 452.43408 478.58569
481.0 0.002079 452.12222 476.32037
460.0 0.002174 451.75113 474.12085
459.0 0.002179 451.31674 471.99011
460.0 0.002174 450.81458 469.92780
439.0 0.002278 450.24051 467.93088
457.0 0.002188 449.58881 465.99225
447.0 0.002237 448.85477 464.10440
460.0 0.002174 448.03320 462.25696
453.0 0.002208 447.11920 460.43887
455.0 0.002198 446.10574 458.63657
488.0 0.002049 444.98746 456.83679
460.0 0.002174 443.75903 455.02679
471.0 0.002123 442.41217 453.19000
461.0 0.002169 440.94098 451.31393
438.0 0.002283 439.33838 449.38388
451.0 . . .
_pd_meas_number_of_points        6700
_pd_proc_number_of_points        6700

_reflns_number_total             224
_reflns_limit_h_min              0
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              7
_reflns_limit_l_min              0
_reflns_limit_l_max              5
_reflns_d_resolution_high        1.348
_reflns_d_resolution_low         15.925
#--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_MML913_La-LTL
_database_code_depnum_ccdc_archive 'CCDC 1950855'
loop_
_audit_author_name
_audit_author_address
'Magdalena Lozinska'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-01-23 downloaded from the CCDC.
;

_pd_block_id                     2019-06-28T17:38|4A|y|n

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2019-06-28T17:38
# start Validation Reply Form
_vrf_PLAT601_4A_publ             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        372 Ang**3
RESPONSE: Porous structure
;
_vrf_PLAT902_4A_publ             
;
PROBLEM: No (Interpretable) Reflections Found in FCF ....     Please Check 
RESPONSE: Laboratory powder X-ray diffraction data
;
_vrf_RADNW01_4A_publ             
;
PROBLEM: The radiation wavelength lies outside the expected range
RESPONSE: K-Alpha1 was used
;
_vrf_PLAT077_4A_publ             
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check 
RESPONSE: Laboratory powder X-ray diffraction data
;
_vrf_PLAT313_4A_publ             
;
PROBLEM: Oxygen with Three Covalent Bonds (rare) ........         O4 Check 
RESPONSE: Cations are present
;

#=============================================================================
# 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               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_pd_char_colour                  pink # use ICDD colour descriptions
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.01
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     25
_refine_ls_goodness_of_fit_all   1.25
_refine_ls_number_restraints     28
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate

_cell_measurement_temperature    298

_cell_special_details            
; ?
;

_geom_special_details            ?

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

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

# 8. Phase information from GSAS

_pd_phase_name                   'from C:/gsas/MyWork-GSAS/LTL/MML913/K-L.cif'
_cell_length_a                   18.1425(6)
_cell_length_b                   18.1425
_cell_length_c                   7.36463(21)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_volume                     2099.32(12)
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 6/m m m'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 x-y,+x,+z
3 -y,x-y,+z
4 -x,-y,+z
5 y-x,-x,+z
6 +y,y-x,+z
7 y-x,+y,+z
8 -x,y-x,+z
9 -y,-x,+z
10 x-y,-y,+z
11 +x,x-y,+z
12 +y,+x,+z
-1 -x,-y,-z
-2 y-x,-x,-z
-3 +y,y-x,-z
-4 +x,+y,-z
-5 x-y,+x,-z
-6 -y,x-y,-z
-7 x-y,-y,-z
-8 +x,x-y,-z
-9 +y,+x,-z
-10 y-x,+y,-z
-11 -x,y-x,-z
-12 -y,-x,-z

# 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
La La1 0.3333 0.6667 0.5 0.851(5) Uiso 0.025 2
La La2 0.0 0.5 0.5 0.3323(31) Uiso 0.025 3
La La3 0.0 0.3471(26) 0.0 0.0432(20) Uiso 0.025 6
O O1 0.0 0.2631(12) 0.5 1.0 Uiso 0.0030(8) 6
O O2 0.1637(5) 0.3275(10) 0.5 1.0 Uiso 0.0030(8) 6
O O3 0.2634(4) 0.5267(8) 0.2709(16) 1.0 Uiso 0.0030(8) 12
O O4 0.1008(5) 0.4095(5) 0.3330(10) 1.0 Uiso 0.0030(8) 24
O O5 0.4334(5) 0.8667(9) 0.2706(16) 1.0 Uiso 0.0030(8) 12
O O6 0.1500(8) 0.4853(8) 0.0 1.0 Uiso 0.0030(8) 12
Si SI1 0.0887(4) 0.3512(4) 0.5 0.75 Uiso 0.0030(8) 12
Al Al1 0.0887(4) 0.3512(4) 0.5 0.25 Uiso 0.0030(8) 12
Si SI2 0.1671(4) 0.4989(4) 0.2156(5) 0.75 Uiso 0.0030(8) 24
Al Al2 0.1671(4) 0.4989(4) 0.2156(5) 0.25 Uiso 0.0030(8) 24

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'Al0.13 La0.04 O Si0.38'
_chemical_formula_weight         35.61
_cell_formula_units_Z            72

# 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
La1 O3 2.772(12) . 1_555 N
La1 O3 2.772(12) . 3_665 N
La1 O3 2.771(12) . 5_565 N
La1 O3 2.771(12) . -2_566 N
La1 O3 2.772(12) . -4_556 N
La1 O3 2.772(12) . -6_666 N
La2 O5 2.690(12) . 3_665 N
La2 O5 2.690(12) . 6_455 N
La2 O5 2.690(12) . -3_456 N
La2 O5 2.690(12) . -6_666 N
La3 O4 2.927(8) . 1_555 N
La3 O4 2.927(8) . 8_555 N
La3 O4 2.927(8) . -4_555 N
La3 O4 2.927(8) . -11_555 N
La3 O6 2.621(23) . 1_555 N
La3 O6 2.621(23) . 8_555 N
La3 SI2 3.308(18) . 1_555 N
La3 SI2 3.308(18) . 8_555 N
La3 SI2 3.308(18) . -4_555 N
La3 SI2 3.308(18) . -11_555 N
La3 Al2 3.308(18) . 1_555 N
La3 Al2 3.308(18) . 8_555 N
La3 Al2 3.308(18) . -4_555 N
La3 Al2 3.308(18) . -11_555 N
O1 SI1 1.604(11) . 1_555 N
O1 SI1 1.604(11) . 8_555 N
O1 Al1 1.604(11) . 1_555 N
O1 Al1 1.604(11) . 8_555 N
O2 SI1 1.619(6) . 1_555 N
O2 SI1 1.620(6) . 7_555 N
O2 Al1 1.619(6) . 1_555 N
O2 Al1 1.620(6) . 7_555 N
O3 La1 2.772(12) . 1_555 N
O3 SI2 1.610(7) . 1_555 N
O3 SI2 1.610(7) . 7_555 N
O3 Al2 1.610(7) . 1_555 N
O3 Al2 1.610(7) . 7_555 N
O4 La3 2.927(8) . 1_555 N
O4 SI1 1.564(8) . 1_555 N
O4 Al1 1.564(8) . 1_555 N
O4 SI2 1.696(8) . 1_555 N
O4 Al2 1.696(8) . 1_555 N
O5 La2 2.690(12) . 2_665 N
O5 SI2 1.675(6) . 5_565 N
O5 SI2 1.675(6) . 9_665 N
O5 Al2 1.675(6) . 5_565 N
O5 Al2 1.675(6) . 9_665 N
O6 La3 2.621(23) . 1_555 N
O6 SI2 1.613(4) . 1_555 N
O6 SI2 1.613(4) . -4_555 N
O6 Al2 1.613(4) . 1_555 N
O6 Al2 1.613(4) . -4_555 N
SI1 O1 1.604(11) . 1_555 N
SI1 O2 1.619(6) . 1_555 N
SI1 O4 1.564(8) . 1_555 N
SI1 O4 1.564(8) . -4_556 N
SI1 SI1 2.789(12) . 8_555 N
SI1 Al1 2.789(12) . 8_555 N
Al1 O1 1.604(11) . 1_555 N
Al1 O2 1.619(6) . 1_555 N
Al1 O4 1.564(8) . 1_555 N
Al1 O4 1.564(8) . -4_556 N
Al1 SI1 2.789(12) . 8_555 N
Al1 Al1 3.153(11) . 7_555 N
Al1 Al1 2.789(12) . 8_555 N
Al1 Al2 3.126(8) . 1_555 N
Al1 Al2 3.126(8) . -4_556 N
SI2 La3 3.308(18) . 1_555 N
SI2 O3 1.610(7) . 1_555 N
SI2 O4 1.696(8) . 1_555 N
SI2 O5 1.675(6) . 3_665 N
SI2 O6 1.613(4) . 1_555 N
SI2 SI2 2.989(11) . 7_555 N
SI2 Al2 2.989(11) . 7_555 N
SI2 Al2 3.072(10) . 11_565 N
Al2 La3 3.308(18) . 1_555 N
Al2 O3 1.610(7) . 1_555 N
Al2 O4 1.696(8) . 1_555 N
Al2 O5 1.675(6) . 3_665 N
Al2 O6 1.613(4) . 1_555 N
Al2 Al1 3.126(8) . 1_555 N
Al2 SI2 2.989(11) . 7_555 N
Al2 SI2 3.072(10) . 11_565 N
Al2 Al2 2.989(11) . 7_555 N
Al2 Al2 3.072(10) . 11_565 N
Al2 Al2 3.175(7) . -4_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
O5 La2 O5 102.2(6) 3_665 . 6_455 N
O5 La2 O5 180.0 3_665 . -3_456 N
O5 La2 O5 77.8(6) 3_665 . -6_666 N
O5 La2 O5 77.8(6) 6_455 . -3_456 N
O5 La2 O5 180.0 6_455 . -6_666 N
O5 La2 O5 102.2(6) -3_456 . -6_666 N
O6 La3 O6 128.1(20) 1_555 . 8_555 N
O6 La3 Al2 28.69(18) 1_555 . 1_555 N
O6 La3 Al2 123.4(15) 1_555 . 8_555 N
O6 La3 Al2 28.69(18) 1_555 . -4_555 N
O6 La3 Al2 123.4(15) 1_555 . -11_555 N
O6 La3 Al2 123.4(15) 8_555 . 1_555 N
O6 La3 Al2 28.69(18) 8_555 . 8_555 N
O6 La3 Al2 123.4(15) 8_555 . -4_555 N
O6 La3 Al2 28.69(18) 8_555 . -11_555 N
Al2 La3 Al2 105.0(9) 1_555 . 8_555 N
Al2 La3 Al2 57.4(4) 1_555 . -4_555 N
Al2 La3 Al2 136.0(16) 1_555 . -11_555 N
Al2 La3 Al2 136.0(16) 8_555 . -4_555 N
Al2 La3 Al2 57.4(4) 8_555 . -11_555 N
Al2 La3 Al2 105.0(9) -4_555 . -11_555 N
SI1 O1 SI1 120.7(15) 1_555 . 8_555 N
SI1 O1 Al1 0.0 1_555 . 1_555 N
SI1 O1 Al1 120.7(15) 1_555 . 8_555 N
SI1 O1 Al1 120.7(15) 8_555 . 1_555 N
SI1 O1 Al1 0.0 8_555 . 8_555 N
Al1 O1 Al1 120.7(15) 1_555 . 8_555 N
SI1 O2 SI1 153.4(14) 1_555 . 7_555 N
SI1 O2 Al1 0.0 1_555 . 1_555 N
SI1 O2 Al1 153.4(14) 1_555 . 7_555 N
SI1 O2 Al1 153.4(14) 7_555 . 1_555 N
SI1 O2 Al1 0.0 7_555 . 7_555 N
Al1 O2 Al1 153.4(14) 1_555 . 7_555 N
SI2 O3 SI2 136.4(9) 1_555 . 7_555 N
SI2 O3 Al2 0.0 1_555 . 1_555 N
SI2 O3 Al2 136.4(9) 1_555 . 7_555 N
SI2 O3 Al2 136.4(9) 7_555 . 1_555 N
SI2 O3 Al2 0.0 7_555 . 7_555 N
Al2 O3 Al2 136.4(9) 1_555 . 7_555 N
SI1 O4 Al1 0.0 1_555 . 1_555 N
SI1 O4 SI2 147.1(6) 1_555 . 1_555 N
SI1 O4 Al2 147.1(6) 1_555 . 1_555 N
Al1 O4 SI2 147.1(6) 1_555 . 1_555 N
Al1 O4 Al2 147.1(6) 1_555 . 1_555 N
SI2 O4 Al2 0.0 1_555 . 1_555 N
La2 O5 SI2 113.5(5) 2_665 . 5_565 N
La2 O5 SI2 113.5(5) 2_665 . 9_665 N
La2 O5 Al2 113.5(5) 2_665 . 5_565 N
La2 O5 Al2 113.5(5) 2_665 . 9_665 N
SI2 O5 SI2 133.0(10) 5_565 . 9_665 N
SI2 O5 Al2 0.0 5_565 . 5_565 N
SI2 O5 Al2 133.0(10) 5_565 . 9_665 N
SI2 O5 Al2 133.0(10) 9_665 . 5_565 N
SI2 O5 Al2 0.0 9_665 . 9_665 N
Al2 O5 Al2 133.0(10) 5_565 . 9_665 N
La3 O6 SI2 100.0(6) 1_555 . 1_555 N
La3 O6 SI2 100.0(6) 1_555 . -4_555 N
La3 O6 Al2 100.0(6) 1_555 . 1_555 N
La3 O6 Al2 100.0(6) 1_555 . -4_555 N
SI2 O6 SI2 159.8(11) 1_555 . -4_555 N
SI2 O6 Al2 0.0 1_555 . 1_555 N
SI2 O6 Al2 159.8(11) 1_555 . -4_555 N
SI2 O6 Al2 159.8(11) -4_555 . 1_555 N
SI2 O6 Al2 0.0 -4_555 . -4_555 N
Al2 O6 Al2 159.8(11) 1_555 . -4_555 N
O1 SI1 O2 107.0(9) 1_555 . 1_555 N
O1 SI1 O4 113.9(6) 1_555 . 1_555 N
O1 SI1 O4 113.9(6) 1_555 . -4_556 N
O2 SI1 O4 109.1(6) 1_555 . 1_555 N
O2 SI1 O4 109.1(6) 1_555 . -4_556 N
O4 SI1 O4 103.7(8) 1_555 . -4_556 N
O1 Al1 O2 107.0(9) 1_555 . 1_555 N
O1 Al1 O4 113.9(6) 1_555 . 1_555 N
O1 Al1 O4 113.9(6) 1_555 . -4_556 N
O1 Al1 Al1 29.7(7) 1_555 . 8_555 N
O2 Al1 O4 109.1(6) 1_555 . 1_555 N
O2 Al1 O4 109.1(6) 1_555 . -4_556 N
O2 Al1 Al1 136.7(7) 1_555 . 8_555 N
O4 Al1 O4 103.7(8) 1_555 . -4_556 N
O4 Al1 Al1 96.9(4) 1_555 . 8_555 N
O4 Al1 Al1 96.9(4) -4_556 . 8_555 N
O3 SI2 O4 108.1(7) 1_555 . 1_555 N
O3 SI2 O5 116.5(9) 1_555 . 3_665 N
O3 SI2 O6 113.1(8) 1_555 . 1_555 N
O4 SI2 O5 103.5(6) 1_555 . 3_665 N
O4 SI2 O6 111.5(7) 1_555 . 1_555 N
O5 SI2 O6 103.8(6) 3_665 . 1_555 N
La3 Al2 O3 141.4(9) 1_555 . 1_555 N
La3 Al2 O4 62.1(5) 1_555 . 1_555 N
La3 Al2 O5 102.0(10) 1_555 . 3_665 N
La3 Al2 O6 51.3(5) 1_555 . 1_555 N
O3 Al2 O4 108.1(7) 1_555 . 1_555 N
O3 Al2 O5 116.5(9) 1_555 . 3_665 N
O3 Al2 O6 113.1(8) 1_555 . 1_555 N
O4 Al2 O5 103.5(6) 1_555 . 3_665 N
O4 Al2 O6 111.5(7) 1_555 . 1_555 N
O5 Al2 O6 103.8(6) 3_665 . 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                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_measurement_device_type  STOE
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

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

# 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     ?

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

_diffrn_radiation_monochromator  ?

# 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
La 2.957 0.000 0.000 20.5780 2.94817 19.5990 0.24448 11.3727 18.7726 3.28719
133.124 2.14678 International_Tables_Vol_C
O 72.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
Si 27.0 0.000 0.000 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100
81.6937 1.14070 International_Tables_Vol_C
Al 9.0 0.000 0.000 6.42020 3.03870 1.90020 0.74260 1.59360 31.5472 1.96460
85.0886 1.11510 International_Tables_Vol_C
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_wavelength     1.54056
_diffrn_radiation_type           'Cu K\a'
_pd_proc_ls_prof_R_factor        0.0328
_pd_proc_ls_prof_wR_factor       0.0423
_pd_proc_ls_prof_wR_expected     0.0339
_refine_ls_R_Fsqd_factor         0.03315

_pd_proc_ls_background_function  
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    656.033     2:   -200.767     3:    92.5173     4:    22.3526    
      5:    16.0113     6:   -56.1609     7:    57.3312     8:   -13.1830    
      9:   -29.2589    10:    17.6141    11:    6.38197    12:   -13.9179    
     13:    2.93849    14:  -0.249063    15:   -1.50730    16:   -2.05067    
     17:    13.4377    18:   -22.7031    19:    20.3481    20:   -12.1402    
     21:    1.43341    22:    2.66707    23:    7.49503    24:   -1.65537    
     25:   -7.18587    26:    10.7749    27:   -12.3304    28:    12.6300    
     29:   -9.46708    30:    6.86778    31:   -9.52228    32:    5.97102    
     33:   -2.93793    34:   -2.62556    35:    2.37218    36:   0.380594    
;

_exptl_absorpt_process_details   
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_T_max  1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min   1.00000
_gsas_exptl_extinct_corr_T_max   1.00000

_pd_proc_ls_profile_function     
;
 CW Profile function number 3 with  19 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.
 #1(GU)   =    0.000 #2(GV)   =  -18.499 #3(GW)   =   25.482
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =    0.000
 #7(S/L)  =   0.0236 #8(H/L)  =   0.0238
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.333 #15(L22) =    0.081 #16(L33) =    0.906
 #17(L12) =    0.208 #18(L13) =    0.010 #19(L23) =   -0.040
 Peak tails are ignored  where the intensity is below 0.0001 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff          0.00010
_pd_proc_info_datetime           2019-06-28T17:38:31
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        3.0
_pd_meas_2theta_range_max        69.99
_pd_meas_2theta_range_inc        0.01
_pd_proc_2theta_range_min        3.01249
_pd_proc_2theta_range_max        70.00249
_pd_proc_2theta_range_inc        0.01

loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1139.0 0.000878 1050.28467 1061.01880
1148.0 0.000871 1057.14783 1067.96973
1147.0 0.000872 1063.12305 1074.03357
1106.0 0.000904 1068.25610 1079.25647
1134.0 0.000882 1072.59155 1083.68298
1122.0 0.000891 1076.17175 1087.35522
1095.0 0.000913 1079.03833 1090.31506
1137.0 0.000880 1081.23132 1092.60242
1108.0 0.000903 1082.78894 1094.25574
1061.0 0.000943 1083.74841 1095.31201
1075.0 0.000930 1084.14563 1095.80737
1092.0 0.000916 1084.01501 1095.77600
1072.0 0.000933 1083.38989 1095.25159
1098.0 0.000911 1082.30200 1094.26563
981.0 0.001019 1080.78259 1092.84937
1021.0 0.000979 1078.86096 1091.03235
1020.0 0.000980 1076.56592 1088.84326
1073.0 0.000932 1073.92468 1086.30945
1025.0 0.000976 1070.96375 1083.45728
1048.0 0.000954 1067.70825 1080.31201
1074.0 0.000931 1064.18274 1076.89819
978.0 0.001022 1060.41028 1073.23901
1049.0 0.000953 1056.41333 1069.35669
1097.0 0.000912 1052.21338 1065.27307
1035.0 0.000966 1047.83093 1061.00854
998.0 0.001002 1043.28564 1056.58264
1032.0 0.000969 1038.59619 1052.01440
1045.0 0.000957 1033.78076 1047.32178
999.0 0.001001 1028.85632 1042.52173
1007.0 0.000993 1023.83923 1037.63098
953.0 0.001049 1018.74524 1032.66492
1031.0 0.000970 1013.58929 1027.63879
1007.0 0.000993 1008.38538 1022.56653
1003.0 0.000997 1003.14709 1017.46173
1038.0 0.000963 997.88721 1012.33722
935.0 0.001070 992.61786 1007.20526
976.0 0.001025 987.35071 1002.07745
910.0 0.001099 982.09662 996.96466
986.0 0.001014 976.86572 991.87720
1027.0 0.000974 971.66821 986.82520
982.0 0.001018 966.51306 981.81769
1080.0 0.000926 961.40894 976.86340
969.0 0.001032 956.36395 971.97046
957.0 0.001045 951.38586 967.14667
970.0 0.001031 946.48199 962.39948
949.0 0.001054 941.65869 957.73517
977.0 0.001024 936.92249 953.16034
952.0 0.001050 932.27917 948.68091
941.0 0.001063 927.73413 944.30225
931.0 0.001074 923.29230 940.02936
927.0 0.001079 918.95844 935.86707
969.0 0.001032 914.73651 931.81940
905.0 0.001105 910.63068 927.89050
944.0 0.001059 906.64417 924.08374
913.0 0.001095 902.78052 920.40271
933.0 0.001072 899.04218 916.84985
1001.0 0.000999 895.43201 913.42816
1006.0 0.000994 891.95221 910.13983
969.0 0.001032 888.60443 906.98663
960.0 0.001042 885.39081 903.97076
936.0 0.001068 882.31244 901.09344
944.0 0.001059 879.37054 898.35583
921.0 0.001086 876.56610 895.75909
947.0 0.001056 873.89972 893.30383
971.0 0.001030 871.37195 890.99072
897.0 0.001115 868.98303 888.82007
886.0 0.001129 866.73291 886.79193
882.0 0.001134 864.62152 884.90631
940.0 0.001064 862.64850 883.16296
888.0 0.001126 860.81317 881.56122
931.0 0.001074 859.11517 880.10083
937.0 0.001067 857.55334 878.78082
974.0 0.001027 856.12683 877.60034
902.0 0.001109 854.83453 876.55841
842.0 0.001188 853.67505 875.65375
935.0 0.001070 852.64709 874.88519
916.0 0.001092 851.74896 874.25110
927.0 0.001079 850.97913 873.75012
928.0 0.001078 850.33582 873.38055
888.0 0.001126 849.81708 873.14056
891.0 0.001122 849.42108 873.02844
919.0 0.001088 849.14569 873.04224
873.0 0.001145 848.98883 873.17999
959.0 0.001043 848.94824 873.43951
867.0 0.001153 849.02161 873.81866
912.0 0.001096 849.20654 874.31531
876.0 0.001142 849.50085 874.92725
899.0 0.001112 849.90173 875.65192
886.0 0.001129 850.40698 876.48724
909.0 0.001100 851.01385 877.43066
904.0 0.001106 851.71960 878.47961
886.0 0.001129 852.52179 879.64117
883.0 0.001133 853.41766 880.89417
954.0 0.001048 854.40436 882.24512
962.0 0.001040 855.47931 883.69171
897.0 0.001115 856.63965 885.23132
875.0 0.001143 857.88269 886.86145
876.0 0.001142 859.20538 888.57928
894.0 0.001119 860.60504 890.38226
883.0 0.001133 862.07892 892.26801
875.0 0.001143 863.62408 894.23376
912.0 0.001096 865.23773 896.27704
866.0 0.001155 866.91693 898.39514
870.0 0.001149 868.65887 900.58545
923.0 0.001083 870.46082 902.84564
930.0 0.001075 872.31989 905.17303
892.0 0.001121 874.23315 907.56506
930.0 0.001075 876.19794 910.01929
954.0 0.001048 878.21136 912.53326
898.0 0.001114 880.27087 915.10480
844.0 0.001185 882.37341 917.73102
893.0 0.001120 884.51636 920.40985
898.0 0.001114 886.69708 923.13892
864.0 0.001157 888.91290 925.91608
881.0 0.001135 891.16089 928.73877
860.0 0.001163 893.43884 931.60516
898.0 0.001114 895.74384 934.51288
859.0 0.001164 898.07336 937.45978
921.0 0.001086 900.42493 940.44397
928.0 0.001078 902.79608 943.46350
877.0 0.001140 905.18414 946.51617
900.0 0.001111 907.58691 949.60040
889.0 0.001125 910.00183 952.71423
874.0 0.001144 912.42670 955.85602
940.0 0.001064 914.85889 959.02386
895.0 0.001117 917.29657 962.21649
865.0 0.001156 919.73712 965.43219
935.0 0.001070 922.17841 968.66937
907.0 0.001103 924.61835 971.92676
884.0 0.001131 927.05475 975.20313
891.0 0.001122 929.48572 978.53357
890.0 0.001124 931.90887 981.84418
969.0 0.001032 934.32263 985.17053
1002.0 0.000998 936.72473 988.51135
964.0 0.001037 939.11353 991.86597
944.0 0.001059 941.48682 995.23346
926.0 0.001080 943.84320 998.61340
930.0 0.001075 946.18066 1002.00500
945.0 0.001058 948.49756 1005.40814
903.0 0.001107 950.79218 1008.82227
967.0 0.001034 953.06293 1012.24725
980.0 0.001020 955.30817 1015.68304
937.0 0.001067 957.52655 1019.12982
937.0 0.001067 959.71631 1022.58765
928.0 0.001078 961.87628 1026.05725
1003.0 0.000997 964.00476 1029.53845
968.0 0.001033 966.10077 1033.03271
947.0 0.001056 968.16272 1036.54065
955.0 0.001047 970.18945 1040.06323
944.0 0.001059 972.17969 1043.60168
1032.0 0.000969 974.13239 1047.15771
941.0 0.001063 976.04639 1050.73291
985.0 0.001015 977.92047 1054.32910
1014.0 0.000986 979.75378 1057.94873
965.0 0.001036 981.54517 1061.59399
1014.0 0.000986 983.29388 1065.26819
1067.0 0.000937 984.99878 1068.97375
1035.0 0.000966 986.65930 1072.71484
1036.0 0.000965 988.27435 1076.49487
1047.0 0.000955 989.84332 1080.31848
1023.0 0.000978 991.36542 1084.19031
1051.0 0.000951 992.83990 1088.11548
1083.0 0.000923 994.26617 1092.10010
1128.0 0.000887 995.64374 1096.15063
1062.0 0.000942 996.97180 1100.27441
1124.0 0.000890 998.25000 1104.47949
1092.0 0.000916 999.47772 1108.77478
1120.0 0.000893 1000.65472 1113.17102
1199.0 0.000834 1001.78027 1117.67932
1168.0 0.000856 1002.85425 1122.31360
1192.0 0.000839 1003.87622 1127.09021
1162.0 0.000861 1004.84589 1132.02832
1139.0 0.000878 1005.76294 1137.15283
1186.0 0.000843 1006.62720 1142.49463
1232.0 0.000812 1007.43848 1148.09485
1251.0 0.000799 1008.19659 1154.00793
1349.0 0.000741 1008.90137 1160.30627
1259.0 0.000794 1009.55267 1167.08704
1299.0 0.000770 1010.15057 1174.47852
1359.0 0.000736 1010.69489 1182.64856
1392.0 0.000718 1011.18573 1191.81189
1382.0 0.000724 1011.62305 1202.23840
1460.0 0.000685 1012.00690 1214.25696
1425.0 0.000702 1012.33740 1228.25977
1493.0 0.000670 1012.61462 1244.69922
1550.0 0.000645 1012.83875 1264.08142
1563.0 0.000640 1013.00995 1286.95276
1560.0 0.000641 1013.12836 1313.87891
1695.0 0.000590 1013.19421 1345.41846
1672.0 0.000598 1013.20776 1382.08716
1722.0 0.000581 1013.16931 1424.32251
1779.0 0.000562 1013.07910 1472.44885
1913.0 0.000523 1012.93744 1526.66248
1904.0 0.000525 1012.74469 1587.03040
1942.0 0.000515 1012.50116 1653.49695
1985.0 0.000504 1012.20734 1725.88867
2020.0 0.000495 1011.86353 1803.93872
2129.0 0.000470 1011.47015 1887.33728
2135.0 0.000468 1011.02771 1975.77246
2278.0 0.000439 1010.53662 2068.93652
2256.0 0.000443 1009.99738 2166.53711
2469.0 0.000405 1009.41046 2268.33716
2441.0 0.000410 1008.77637 2374.16650
2516.0 0.000397 1008.09570 2483.89453
2625.0 0.000381 1007.36896 2597.43042
2684.0 0.000373 1006.59662 2714.76196
2849.0 0.000351 1005.77936 2835.92773
2928.0 0.0003415 1004.91779 2960.98071
2998.0 0.0003336 1004.01239 3090.01001
3092.0 0.0003234 1003.06384 3223.16870
3164.0 0.0003161 1002.07288 3360.62158
3412.0 0.0002931 1001.03998 3502.53003
3498.0 0.0002859 999.96588 3649.10645
3601.0 0.0002777 998.85114 3800.60059
3774.0 0.0002650 997.69659 3957.25146
3895.0 0.0002567 996.50275 4119.31836
4028.0 0.0002483 995.27051 4287.12158
4141.0 0.0002415 994.00031 4460.99072
4369.0 0.0002289 992.69312 4641.25879
4629.0 0.0002160 991.34943 4828.31982
4701.0 0.0002127 989.97009 5022.61670
4800.0 0.0002083 988.55585 5224.59180
5025.0 0.0001990 987.10742 5434.74658
5250.0 0.0001905 985.62549 5653.65771
5543.0 0.0001804 984.11078 5881.93359
5718.0 0.0001749 982.56415 6120.23730
6040.0 0.0001656 980.98621 6369.33789
6277.0 0.0001593 979.37793 6630.07861
6632.0 0.0001508 977.73993 6903.37842
6866.0 0.0001456 976.07300 7190.30566
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571.0 0.001751 542.41492 570.63031
575.0 0.001739 542.61530 570.46753
596.0 0.001678 542.81860 570.33600
619.0 0.001616 543.02515 570.23572
604.0 0.001656 543.23468 570.16357
569.0 0.001757 543.44720 570.11853
563.0 0.001776 543.66248 570.09961
583.0 0.001715 543.88080 570.10394
555.0 0.001802 544.10205 570.13110
546.0 0.001832 544.32611 570.17841
582.0 0.001718 544.55280 570.24438
572.0 0.001748 544.78235 570.32758
599.0 0.001669 545.01465 570.42554
578.0 0.001730 545.24939 570.53680
561.0 0.001783 545.48694 570.65955
560.0 0.001786 545.72705 570.79285
565.0 0.001770 545.96960 570.93408
554.0 0.001805 546.21448 571.08221
561.0 0.001783 546.46191 571.23541
566.0 0.001767 546.71167 571.39276
527.0 0.001898 546.96356 571.55286
587.0 0.001704 547.21783 571.71509
587.0 0.001704 547.47424 571.87823
568.0 0.001761 547.73273 572.04169
536.0 0.001866 547.99310 572.20410
584.0 0.001712 548.25555 572.36591
604.0 0.001656 548.51996 572.52655
591.0 0.001692 548.78595 572.68542
557.0 0.001795 549.05389 572.84277
600.0 0.001667 549.32349 572.99854
587.0 0.001704 549.59473 573.15265
576.0 0.001736 549.86725 573.30481
622.0 0.001608 550.14142 573.45636
612.0 0.001634 550.41699 573.60706
583.0 0.001715 550.69379 573.75793
582.0 0.001718 550.97162 573.90869
534.0 0.001873 551.25079 574.06110
610.0 0.001639 551.53094 574.21539
557.0 0.001795 551.81189 574.37213
529.0 0.001890 552.09387 574.53314
588.0 0.001701 552.37659 574.69818
613.0 0.001631 552.66003 574.86902
626.0 0.001597 552.94379 575.04559
608.0 0.001645 553.22827 575.22980
545.0 0.001835 553.51318 575.42212
561.0 0.001783 553.79816 575.62280
591.0 0.001692 554.08356 575.83276
532.0 0.001880 554.36908 576.05255
517.0 0.001934 554.65460 576.28259
525.0 0.001905 554.93982 576.52271
555.0 0.001802 555.22504 576.77380
571.0 0.001751 555.51001 577.03632
564.0 0.001773 555.79431 577.30920
559.0 0.001789 556.07837 577.59344
580.0 0.001724 556.36182 577.88879
587.0 0.001704 556.64459 578.19556
621.0 0.001610 556.92627 578.51276
568.0 0.001761 557.20728 578.84241
555.0 0.001802 557.48724 579.18335
579.0 0.001727 557.76611 579.53583
594.0 0.001684 558.04346 579.89990
593.0 0.001686 558.31976 580.27655
607.0 0.001647 558.59454 580.66583
576.0 0.001736 558.86755 581.06726
563.0 0.001776 559.13910 581.48279
592.0 0.001689 559.40887 581.91278
602.0 0.001661 559.67670 582.35687
581.0 0.001721 559.94238 582.81671
610.0 0.001639 560.20612 583.29224
568.0 0.001761 560.46765 583.78497
569.0 0.001757 560.72662 584.29480
572.0 0.001748 560.98340 584.82379
559.0 0.001789 561.23761 585.37189
535.0 0.001869 561.48914 585.94110
545.0 0.001835 561.73767 586.53192
595.0 0.001681 561.98358 587.14520
617.0 0.001621 562.22650 587.78278
586.0 0.001706 562.46613 588.44543
605.0 0.001653 562.70270 589.13470
619.0 0.001616 562.93604 589.85199
574.0 0.001742 563.16595 590.59924
580.0 0.001724 563.39215 591.37634
594.0 0.001684 563.61493 592.18628
607.0 0.001647 563.83398 593.03082
639.0 0.001565 564.04926 593.91083
616.0 0.001623 564.26044 594.82831
618.0 0.001618 564.46777 595.78577
583.0 0.001715 564.67096 596.78375
569.0 0.001757 564.86981 597.82513
610.0 0.001639 565.06451 598.91205
606.0 0.001650 565.25482 600.04541
609.0 0.001642 565.44067 601.22760
611.0 0.001637 565.62183 602.46039
632.0 0.001582 565.79840 603.74591
619.0 0.001616 565.97028 605.08514
608.0 0.001645 566.13721 606.47992
603.0 0.001658 566.29932 607.93182
612.0 0.001634 566.45648 609.44183
624.0 0.001603 566.60858 611.01013
627.0 0.001595 566.75537 612.63733
617.0 0.001621 566.89716 614.32281
608.0 0.001645 567.03363 616.06604
654.0 0.001529 567.16461 617.86499
625.0 0.001600 567.29034 619.71710
621.0 0.001610 567.41058 621.61945
586.0 0.001706 567.52533 623.56622
594.0 0.001684 567.63440 625.55133
642.0 0.001558 567.73792 627.56732
653.0 0.001531 567.83569 629.60516
619.0 0.001616 567.92780 631.65363
603.0 0.001658 568.01404 633.70093
677.0 0.001477 568.09454 635.73218
677.0 0.001477 568.16925 637.73315
679.0 0.001473 568.23798 639.68652
681.0 0.001468 568.30084 641.57544
658.0 0.001520 568.35773 643.38220
646.0 0.001548 568.40875 645.09088
631.0 0.001585 568.45367 646.68567
687.0 0.001456 568.49268 648.15295
661.0 0.001513 568.52570 649.48248
674.0 0.001484 568.55267 650.66711
664.0 0.001506 568.57367 651.70300
639.0 0.001565 568.58862 652.59131
655.0 0.001527 568.59760 653.33740
629.0 0.001590 568.60059 653.94995
663.0 0.001508 568.59760 654.44189
618.0 0.001618 568.58862 654.82800
668.0 0.001497 568.57379 655.12616
630.0 0.001587 568.55298 655.35303
620.0 0.001613 568.52631 655.52826
655.0 0.001527 568.49377 655.66718
625.0 0.001600 568.45551 655.78510
680.0 0.001471 568.41144 655.89392
679.0 0.001473 568.36163 656.00208
644.0 0.001553 568.30621 656.11298
648.0 0.001543 568.24530 656.22693
618.0 0.001618 568.17877 656.33875
676.0 0.001479 568.10675 656.43829
634.0 0.001577 568.02948 656.51202
660.0 0.001515 567.94684 656.54279
648.0 0.001543 567.85895 656.50946
641.0 0.001560 567.76593 656.39111
611.0 0.001637 567.66803 656.16595
653.0 0.001531 567.56506 655.81329
665.0 0.001504 567.45721 655.31628
635.0 0.001575 567.34479 654.66272
664.0 0.001506 567.22766 653.84448
689.0 0.001451 567.10608 652.86053
668.0 0.001497 566.98004 651.71667
632.0 0.001582 566.84991 650.42401
663.0 0.001508 566.71558 648.99603
647.0 0.001546 566.57727 647.45288
631.0 0.001585 566.43524 645.81537
627.0 0.001595 566.28943 644.10486
618.0 0.001618 566.14008 642.34375
641.0 0.001560 565.98730 640.55243
634.0 0.001577 565.83148 638.75073
628.0 0.001592 565.67242 636.95410
594.0 0.001684 565.51056 635.17786
617.0 0.001621 565.34589 633.43439
648.0 0.001543 565.17889 631.73364
667.0 0.001499 565.00934 630.08319
653.0 0.001531 564.83765 628.48871
581.0 0.001721 564.66406 626.95538
587.0 0.001704 564.48859 625.48553
608.0 0.001645 564.31152 624.08148
624.0 0.001603 564.13300 622.74420
648.0 0.001543 563.95343 621.47284
607.0 0.001647 563.77277 620.26666
613.0 0.001631 563.59125 619.12457
628.0 0.001592 563.40936 618.04529
625.0 0.001600 563.22693 617.02600
603.0 0.001658 563.04431 616.06439
614.0 0.001629 562.86176 615.15814
620.0 0.001613 562.67969 614.30511
630.0 0.001587 562.49792 613.50238
623.0 0.001605 562.31689 612.74817
610.0 0.001639 562.13696 612.04016
611.0 0.001637 561.95807 611.37689
599.0 0.001669 561.78052 610.75653
635.0 0.001575 561.60461 610.17938
599.0 0.001669 561.43066 609.64313
651.0 0.001536 561.25873 609.14917
610.0 0.001639 561.08899 608.69727
578.0 0.001730 560.92181 608.28796
586.0 0.001706 560.75751 607.92267
613.0 0.001631 560.59601 607.60193
570.0 0.001754 560.43768 607.32764
566.0 0.001767 560.28290 607.09991
628.0 0.001592 560.13159 606.92096
647.0 0.001546 559.98407 606.79108
614.0 0.001629 559.84058 606.71057
619.0 0.001616 559.70148 606.68024
624.0 0.001603 559.56665 606.69977
619.0 0.001616 559.43646 606.76880
631.0 0.001585 559.31122 606.88550
633.0 0.001580 559.19086 607.04810
615.0 0.001626 559.07568 607.25488
599.0 0.001669 558.96582 607.50195
603.0 0.001658 558.86157 607.78668
637.0 0.001570 558.76294 608.10431
643.0 0.001555 558.67010 608.44965
601.0 0.001664 558.58331 608.81726
611.0 0.001637 558.50250 609.20129
641.0 0.001560 558.42798 609.59595
640.0 0.001563 558.35974 609.99390
618.0 0.001618 558.29803 610.38776
644.0 0.001553 558.24274 610.77161
609.0 0.001642 558.19403 611.13635
628.0 0.001592 558.15204 611.47565
630.0 0.001587 558.11676 611.78278
583.0 0.001715 558.08813 612.04987
599.0 0.001669 558.06635 612.27118
599.0 0.001669 558.05133 612.44098
632.0 0.001582 558.04309 612.55414
624.0 0.001603 558.04156 612.60736
651.0 0.001536 558.04669 612.59705
616.0 0.001623 558.05847 612.52209
616.0 0.001623 558.07684 612.38159
598.0 0.001672 558.10156 612.17664
585.0 0.001709 558.13269 611.90942
650.0 0.001538 558.16992 611.58234
636.0 0.001572 558.21320 611.19934
590.0 0.001695 558.26227 610.76520
607.0 0.001647 558.31689 610.28436
568.0 0.001761 558.37695 609.76245
522.0 0.001916 558.44208 609.20496
609.0 0.001642 558.51196 608.61786
640.0 0.001563 558.58636 608.00531
592.0 0.001689 558.66492 607.37354
610.0 0.001639 558.74719 606.72571
567.0 0.001764 558.83276 606.06671
593.0 0.001686 558.92126 605.40057
586.0 0.001706 559.01227 604.73157
559.0 0.001789 559.10510 604.06226
608.0 0.001645 559.19928 603.39636
594.0 0.001684 559.29431 602.73645
620.0 0.001613 559.38947 602.08557
658.0 0.001520 559.48413 601.44623
620.0 0.001613 559.57770 600.82135
582.0 0.001718 559.66937 600.21307
590.0 0.001695 559.75842 599.62408
613.0 0.001631 559.84387 599.05536
586.0 0.001706 559.92505 598.50922
594.0 0.001684 560.00104 597.98694
596.0 0.001678 560.07080 597.48859
620.0 0.001613 560.13336 597.01556
622.0 0.001608 560.18781 596.56726
630.0 0.001587 560.23291 596.14221
596.0 0.001678 560.26752 595.74042
565.0 0.001770 560.29059 595.36029
567.0 0.001764 560.30078 594.99982
578.0 0.001730 560.29681 594.65552
622.0 0.001608 560.27728 594.32574
616.0 0.001623 560.24091 594.00525
593.0 0.001686 560.18616 593.69232
581.0 0.001721 560.11163 593.38129
597.0 0.001675 560.01550 593.06781
583.0 0.001715 559.89636 592.74854
577.0 0.001733 559.75238 592.41815
605.0 0.001653 559.58203 592.07153
603.0 0.001658 559.38318 591.70465
608.0 0.001645 559.15405 591.31311
625.0 0.001600 558.89288 590.89276
561.0 0.001783 558.59741 590.44012
587.0 0.001704 558.26556 589.95142
585.0 0.001709 557.89526 589.42358
654.0 . . .
_pd_meas_number_of_points        6700
_pd_proc_number_of_points        6700

_reflns_number_total             219
_reflns_limit_h_min              0
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              6
_reflns_limit_l_min              0
_reflns_limit_l_max              5
_reflns_d_resolution_high        1.343
_reflns_d_resolution_low         15.712
#--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_2A_publ_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1950852'
loop_
_audit_author_name
_audit_author_address
'Magdalena Lozinska'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-01-23 downloaded from the CCDC.
;

_pd_block_id                     2019-07-02T11:31|2A|m|m

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2019-07-02T11:31

# start Validation Reply Form
_vrf_RADNW01_2A_publ             
;
PROBLEM: The radiation wavelength lies outside the expected range
RESPONSE: K-Alpha1 was used
;
_vrf_PLAT601_2A_publ             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        321 Ang**3
RESPONSE: Porous structure
;
_vrf_PLAT702_2A_publ             
;
PROBLEM: Angle   Calc   179.42(8), Rep      180.00, Dev..       7.25 Sigma 
RESPONSE: Laboratory powder X-ray diffraction data
;
_vrf_PLAT902_2A_publ             
;
PROBLEM: No (Interpretable) Reflections Found in FCF ....     Please Check 
RESPONSE: Laboratory powder X-ray diffraction data
;
_vrf_PLAT077_2A_publ             
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check 
RESPONSE: Laboratory powder X-ray diffraction data
;
_vrf_PLAT313_2A_publ             
;
PROBLEM: Oxygen with Three Covalent Bonds (rare) ........         O5 Check 
RESPONSE: Cations are present
;

#=============================================================================
# 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               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_pd_char_colour                  white # use ICDD colour descriptions
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.00
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     25
_refine_ls_goodness_of_fit_all   1.51
_refine_ls_number_restraints     28
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate

_cell_measurement_temperature    298

_cell_special_details            
; ?
;

_geom_special_details            ?

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

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

# 8. Phase information from GSAS

_pd_phase_name                   'from C:/gsas/MyWork-GSAS/LTL/MML876/LaK-L.cif'
_cell_length_a                   18.39583(24)
_cell_length_b                   18.39583
_cell_length_c                   7.42565(12)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_volume                     2176.23(6)
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 6/m m m'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 x-y,+x,+z
3 -y,x-y,+z
4 -x,-y,+z
5 y-x,-x,+z
6 +y,y-x,+z
7 y-x,+y,+z
8 -x,y-x,+z
9 -y,-x,+z
10 x-y,-y,+z
11 +x,x-y,+z
12 +y,+x,+z
-1 -x,-y,-z
-2 y-x,-x,-z
-3 +y,y-x,-z
-4 +x,+y,-z
-5 x-y,+x,-z
-6 -y,x-y,-z
-7 x-y,-y,-z
-8 +x,x-y,-z
-9 +y,+x,-z
-10 y-x,+y,-z
-11 -x,y-x,-z
-12 -y,-x,-z

# 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
O O1 0.0 0.2710(6) 0.5 1.0 Uiso 0.0075(5) 6
O O2 0.16609(30) 0.3321(6) 0.5 1.0 Uiso 0.0075(5) 6
O O3 0.26514(20) 0.5301(4) 0.2576(9) 1.0 Uiso 0.0075(5) 12
O O4 0.10200(34) 0.41314(33) 0.3274(6) 1.0 Uiso 0.0075(5) 24
O O5 0.42546(22) 0.8509(4) 0.2728(9) 1.0 Uiso 0.0075(5) 12
O O6 0.1503(5) 0.4804(4) 0.0 1.0 Uiso 0.0075(5) 12
Si SI1 0.09171(22) 0.35388(25) 0.5 0.75 Uiso 0.0075(5) 12
Al Al1 0.09171(22) 0.35388(25) 0.5 0.25 Uiso 0.0075(5) 12
Si SI2 0.16574(23) 0.49792(20) 0.21439(28) 0.75 Uiso 0.0075(5) 24
Al Al2 0.16574(23) 0.49792(20) 0.21439(28) 0.25 Uiso 0.0075(5) 24
K K1 0.3333 0.6667 0.5 0.676(4) Uiso 0.025 2
K K3 0.0 0.3180(5) 0.0 0.465(4) Uiso 0.025 6
K K2 0.0 0.5 0.5 0.537(6) Uiso 0.025 3
La La1 0.3333 0.6667 0.5 0.324(4) Uiso 0.025 2
La La2 0.0 0.5 0.5 0.16017 Uiso 0.025 3

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'Al0.13 K0.08 La0.02 O Si0.38'
_chemical_formula_weight         36.0856
_cell_formula_units_Z            72

# 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
O1 SI1 1.612(5) . 1_555 N
O1 SI1 1.612(5) . 8_555 N
O1 Al1 1.612(5) . 1_555 N
O1 Al1 1.612(5) . 8_555 N
O2 SI1 1.606(4) . 1_555 N
O2 SI1 1.605(4) . 7_555 N
O2 Al1 1.606(4) . 1_555 N
O2 Al1 1.605(4) . 7_555 N
O3 SI2 1.647(4) . 1_555 N
O3 SI2 1.645(4) . 7_555 N
O3 Al2 1.647(4) . 1_555 N
O3 Al2 1.645(4) . 7_555 N
O3 K1 2.823(7) . 1_555 N
O3 La1 2.823(7) . 1_555 N
O4 SI1 1.631(5) . 1_555 N
O4 Al1 1.631(5) . 1_555 N
O4 SI2 1.638(5) . 1_555 N
O4 Al2 1.638(5) . 1_555 N
O4 K3 3.035(6) . 1_555 N
O4 K2 3.273(4) . 1_555 N
O5 SI2 1.6436(30) . 5_565 N
O5 SI2 1.6433(30) . 9_665 N
O5 Al2 1.6436(30) . 5_565 N
O5 Al2 1.6433(30) . 9_665 N
O5 K1 3.385(7) . 1_555 N
O5 K2 2.913(7) . 2_665 N
O5 La2 2.913(7) . 2_665 N
O6 SI2 1.6209(24) . 1_555 N
O6 SI2 1.6209(24) . -4_555 N
O6 Al2 1.6209(24) . 1_555 N
O6 Al2 1.6209(24) . -4_555 N
O6 K3 2.883(9) . 1_555 N
SI1 O1 1.612(5) . 1_555 N
SI1 O2 1.606(4) . 1_555 N
SI1 O4 1.631(5) . 1_555 N
SI1 O4 1.631(5) . -4_556 N
SI1 SI1 2.922(7) . 8_555 N
SI1 Al1 2.922(7) . 8_555 N
SI1 K3 3.9941(13) . 1_555 N
SI1 K3 3.9941(13) . 1_556 N
SI1 K2 3.8217(35) . 1_555 N
Al1 O1 1.612(5) . 1_555 N
Al1 O2 1.606(4) . 1_555 N
Al1 O4 1.631(5) . 1_555 N
Al1 O4 1.631(5) . -4_556 N
Al1 SI1 2.922(7) . 8_555 N
Al1 Al1 3.136(7) . 7_555 N
Al1 Al1 2.922(7) . 8_555 N
Al1 Al2 3.125(4) . 1_555 N
Al1 Al2 3.125(4) . -4_556 N
Al1 K3 3.9941(13) . 1_555 N
Al1 K3 3.9941(13) . 1_556 N
Al1 K2 3.8217(35) . 1_555 N
SI2 O3 1.647(4) . 1_555 N
SI2 O4 1.638(5) . 1_555 N
SI2 O5 1.6436(30) . 3_665 N
SI2 O6 1.6209(24) . 1_555 N
SI2 Al2 3.062(7) . 7_555 N
SI2 K1 3.7508(31) . 1_555 N
SI2 K3 3.563(6) . 1_555 N
SI2 K2 3.7299(30) . 1_555 N
Al2 O3 1.647(4) . 1_555 N
Al2 O4 1.638(5) . 1_555 N
Al2 O5 1.6436(30) . 3_665 N
Al2 O6 1.6209(24) . 1_555 N
Al2 Al1 3.125(4) . 1_555 N
Al2 SI2 3.062(7) . 7_555 N
Al2 Al2 3.062(7) . 7_555 N
Al2 Al2 3.126(6) . 11_565 N
Al2 Al2 3.184(4) . -4_555 N
Al2 K1 3.7508(31) . 1_555 N
Al2 K3 3.563(6) . 1_555 N
Al2 K2 3.7299(30) . 1_555 N
K1 O3 2.823(7) . 1_555 N
K1 O3 2.823(7) . 3_665 N
K1 O3 2.822(7) . 5_565 N
K1 O3 2.822(7) . -2_566 N
K1 O3 2.823(7) . -4_556 N
K1 O3 2.823(7) . -6_666 N
K1 O5 3.385(7) . 1_555 N
K1 O5 3.385(7) . 3_665 N
K1 O5 3.386(7) . 5_565 N
K1 O5 3.386(7) . -2_566 N
K1 O5 3.385(7) . -4_556 N
K1 O5 3.385(7) . -6_666 N
K1 SI2 3.7508(31) . 1_555 N
K1 SI2 3.7516(31) . 3_665 N
K1 SI2 3.7501(31) . 5_565 N
K1 SI2 3.7516(31) . 7_555 N
K1 SI2 3.7508(31) . 9_665 N
K1 SI2 3.7501(31) . 11_565 N
K1 SI2 3.7501(31) . -2_566 N
K1 SI2 3.7508(31) . -4_556 N
K1 SI2 3.7516(31) . -6_666 N
K1 SI2 3.7501(31) . -8_566 N
K1 SI2 3.7516(31) . -10_556 N
K1 SI2 3.7508(31) . -12_666 N
K1 Al2 3.7508(31) . 1_555 N
K1 Al2 3.7516(31) . 3_665 N
K1 Al2 3.7501(31) . 5_565 N
K1 Al2 3.7516(31) . 7_555 N
K1 Al2 3.7508(31) . 9_665 N
K1 Al2 3.7501(31) . 11_565 N
K1 Al2 3.7501(31) . -2_566 N
K1 Al2 3.7508(31) . -4_556 N
K1 Al2 3.7516(31) . -6_666 N
K1 Al2 3.7501(31) . -8_566 N
K1 Al2 3.7516(31) . -10_556 N
K1 Al2 3.7508(31) . -12_666 N
K3 O4 3.035(6) . 1_555 N
K3 O4 3.035(6) . 8_555 N
K3 O4 3.035(6) . -4_555 N
K3 O4 3.035(6) . -11_555 N
K3 O6 2.883(9) . 1_555 N
K3 O6 2.883(9) . 8_555 N
K3 SI1 3.9941(13) . 1_554 N
K3 SI1 3.9941(13) . 1_555 N
K3 SI1 3.9941(13) . 8_554 N
K3 SI1 3.9941(13) . 8_555 N
K3 Al1 3.9941(13) . 1_554 N
K3 Al1 3.9941(13) . 1_555 N
K3 Al1 3.9941(13) . 8_554 N
K3 Al1 3.9941(13) . 8_555 N
K3 SI2 3.563(6) . 1_555 N
K3 SI2 3.563(6) . 8_555 N
K3 SI2 3.563(6) . -4_555 N
K3 SI2 3.563(6) . -11_555 N
K3 Al2 3.563(6) . 1_555 N
K3 Al2 3.563(6) . 8_555 N
K3 Al2 3.563(6) . -4_555 N
K3 Al2 3.563(6) . -11_555 N
K3 K2 5.000(6) . 1_554 N
K3 K2 5.000(6) . 1_555 N
K2 O4 3.273(4) . 1_555 N
K2 O4 3.273(4) . 4_565 N
K2 O4 3.273(4) . 8_555 N
K2 O4 3.273(4) . 11_565 N
K2 O4 3.273(4) . -1_566 N
K2 O4 3.273(4) . -4_556 N
K2 O4 3.273(4) . -8_566 N
K2 O4 3.273(4) . -11_556 N
K2 O5 2.913(7) . 3_665 N
K2 O5 2.913(7) . 6_455 N
K2 O5 2.913(7) . -3_456 N
K2 O5 2.913(7) . -6_666 N
K2 SI1 3.8217(35) . 1_555 N
K2 SI1 3.8217(35) . 4_565 N
K2 SI1 3.8217(35) . 8_555 N
K2 SI1 3.8217(35) . 11_565 N
K2 Al1 3.8217(35) . 1_555 N
K2 Al1 3.8217(35) . 4_565 N
K2 Al1 3.8217(35) . 8_555 N
K2 Al1 3.8217(35) . 11_565 N
K2 SI2 3.7299(30) . 1_555 N
K2 SI2 3.7299(30) . 4_565 N
K2 SI2 3.7299(30) . 8_555 N
K2 SI2 3.7299(30) . 11_565 N
K2 SI2 3.7299(30) . -1_566 N
K2 SI2 3.7299(30) . -4_556 N
K2 SI2 3.7299(30) . -8_566 N
K2 SI2 3.7299(30) . -11_556 N
K2 Al2 3.7299(30) . 1_555 N
K2 Al2 3.7299(30) . 4_565 N
K2 Al2 3.7299(30) . 8_555 N
K2 Al2 3.7299(30) . 11_565 N
K2 Al2 3.7299(30) . -1_566 N
K2 Al2 3.7299(30) . -4_556 N
K2 Al2 3.7299(30) . -8_566 N
K2 Al2 3.7299(30) . -11_556 N
K2 K3 5.000(6) . 1_555 N
K2 K3 5.000(6) . 1_556 N
K2 K3 5.000(6) . 4_565 N
K2 K3 5.000(6) . 4_566 N
La1 O3 2.823(7) . 1_555 N
La1 O3 2.823(7) . 3_665 N
La1 O3 2.822(7) . 5_565 N
La1 O3 2.822(7) . -2_566 N
La1 O3 2.823(7) . -4_556 N
La1 O3 2.823(7) . -6_666 N
La2 O5 2.913(7) . 3_665 N
La2 O5 2.913(7) . 6_455 N
La2 O5 2.913(7) . -3_456 N
La2 O5 2.913(7) . -6_666 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
SI1 O1 SI1 130.0(8) 1_555 . 8_555 N
SI1 O1 Al1 0.0 1_555 . 1_555 N
SI1 O1 Al1 130.0(8) 1_555 . 8_555 N
SI1 O1 Al1 130.0(8) 8_555 . 1_555 N
SI1 O1 Al1 0.0 8_555 . 8_555 N
Al1 O1 Al1 130.0(8) 1_555 . 8_555 N
SI1 O2 SI1 155.1(8) 1_555 . 7_555 N
SI1 O2 Al1 0.0 1_555 . 1_555 N
SI1 O2 Al1 155.1(8) 1_555 . 7_555 N
SI1 O2 Al1 155.1(8) 7_555 . 1_555 N
SI1 O2 Al1 0.0 7_555 . 7_555 N
Al1 O2 Al1 155.1(8) 1_555 . 7_555 N
SI2 O3 SI2 136.8(5) 1_555 . 7_555 N
SI2 O3 Al2 0.0 1_555 . 1_555 N
SI2 O3 Al2 136.8(5) 1_555 . 7_555 N
SI2 O3 K1 111.32(26) 1_555 . 1_555 N
SI2 O3 Al2 136.8(5) 7_555 . 1_555 N
SI2 O3 Al2 0.0 7_555 . 7_555 N
SI2 O3 K1 111.44(26) 7_555 . 1_555 N
Al2 O3 Al2 136.8(5) 1_555 . 7_555 N
Al2 O3 K1 111.32(26) 1_555 . 1_555 N
Al2 O3 K1 111.44(26) 7_555 . 1_555 N
SI1 O4 Al1 0.0 1_555 . 1_555 N
SI1 O4 SI2 145.8(4) 1_555 . 1_555 N
SI1 O4 Al2 145.8(4) 1_555 . 1_555 N
SI1 O4 K3 114.35(32) 1_555 . 1_555 N
Al1 O4 SI2 145.8(4) 1_555 . 1_555 N
Al1 O4 Al2 145.8(4) 1_555 . 1_555 N
Al1 O4 K3 114.35(32) 1_555 . 1_555 N
SI2 O4 Al2 0.0 1_555 . 1_555 N
SI2 O4 K3 94.62(24) 1_555 . 1_555 N
Al2 O4 K3 94.62(24) 1_555 . 1_555 N
SI2 O5 SI2 144.0(6) 5_565 . 9_665 N
SI2 O5 Al2 0.0 5_565 . 5_565 N
SI2 O5 Al2 144.0(6) 5_565 . 9_665 N
SI2 O5 K2 106.52(30) 5_565 . 2_665 N
SI2 O5 Al2 144.0(6) 9_665 . 5_565 N
SI2 O5 Al2 0.0 9_665 . 9_665 N
SI2 O5 K2 106.53(30) 9_665 . 2_665 N
Al2 O5 Al2 144.0(6) 5_565 . 9_665 N
Al2 O5 K2 106.52(30) 5_565 . 2_665 N
Al2 O5 K2 106.53(30) 9_665 . 2_665 N
SI2 O6 SI2 158.3(6) 1_555 . -4_555 N
SI2 O6 Al2 0.0 1_555 . 1_555 N
SI2 O6 Al2 158.3(6) 1_555 . -4_555 N
SI2 O6 K3 100.83(32) 1_555 . 1_555 N
SI2 O6 Al2 158.3(6) -4_555 . 1_555 N
SI2 O6 Al2 0.0 -4_555 . -4_555 N
SI2 O6 K3 100.83(32) -4_555 . 1_555 N
Al2 O6 Al2 158.3(6) 1_555 . -4_555 N
Al2 O6 K3 100.83(32) 1_555 . 1_555 N
Al2 O6 K3 100.83(32) -4_555 . 1_555 N
O1 SI1 O2 112.5(6) 1_555 . 1_555 N
O1 SI1 O4 110.4(4) 1_555 . 1_555 N
O1 SI1 O4 110.4(4) 1_555 . -4_556 N
O2 SI1 O4 109.74(32) 1_555 . 1_555 N
O2 SI1 O4 109.74(32) 1_555 . -4_556 N
O4 SI1 O4 103.6(4) 1_555 . -4_556 N
O1 Al1 O2 112.5(6) 1_555 . 1_555 N
O1 Al1 O4 110.4(4) 1_555 . 1_555 N
O1 Al1 O4 110.4(4) 1_555 . -4_556 N
O2 Al1 O4 109.74(32) 1_555 . 1_555 N
O2 Al1 O4 109.74(32) 1_555 . -4_556 N
O4 Al1 O4 103.6(4) 1_555 . -4_556 N
O3 SI2 O4 112.3(4) 1_555 . 1_555 N
O3 SI2 O5 106.8(4) 1_555 . 3_665 N
O3 SI2 O6 108.4(4) 1_555 . 1_555 N
O3 SI2 K3 134.56(30) 1_555 . 1_555 N
O4 SI2 O5 109.3(4) 1_555 . 3_665 N
O4 SI2 O6 110.1(4) 1_555 . 1_555 N
O4 SI2 K3 58.10(21) 1_555 . 1_555 N
O5 SI2 O6 109.9(4) 3_665 . 1_555 N
O5 SI2 K3 118.4(4) 3_665 . 1_555 N
O6 SI2 K3 52.63(30) 1_555 . 1_555 N
O3 Al2 O4 112.3(4) 1_555 . 1_555 N
O3 Al2 O5 106.8(4) 1_555 . 3_665 N
O3 Al2 O6 108.4(4) 1_555 . 1_555 N
O3 Al2 K1 44.53(25) 1_555 . 1_555 N
O3 Al2 K3 134.56(30) 1_555 . 1_555 N
O3 Al2 K2 130.65(27) 1_555 . 1_555 N
O4 Al2 O5 109.3(4) 1_555 . 3_665 N
O4 Al2 O6 110.1(4) 1_555 . 1_555 N
O4 Al2 K1 113.54(21) 1_555 . 1_555 N
O4 Al2 K3 58.10(21) 1_555 . 1_555 N
O4 Al2 K2 61.23(20) 1_555 . 1_555 N
O5 Al2 O6 109.9(4) 3_665 . 1_555 N
O5 Al2 K1 64.48(30) 3_665 . 1_555 N
O5 Al2 K3 118.4(4) 3_665 . 1_555 N
O5 Al2 K2 48.49(27) 3_665 . 1_555 N
O6 Al2 K1 135.21(35) 1_555 . 1_555 N
O6 Al2 K3 52.63(30) 1_555 . 1_555 N
O6 Al2 K2 119.82(34) 1_555 . 1_555 N
K1 Al2 K3 171.49(11) 1_555 . 1_555 N
K1 Al2 K2 90.44(5) 1_555 . 1_555 N
K3 Al2 K2 86.52(10) 1_555 . 1_555 N
O3 K1 O3 83.69(19) 1_555 . 3_665 N
O3 K1 O3 83.72(19) 1_555 . 5_565 N
O3 K1 O3 134.70(9) 1_555 . -2_566 N
O3 K1 O3 79.20(26) 1_555 . -4_556 N
O3 K1 O3 134.64(9) 1_555 . -6_666 N
O3 K1 Al2 24.15(5) 1_555 . 1_555 N
O3 K1 Al2 69.07(6) 1_555 . 3_665 N
O3 K1 Al2 100.85(11) 1_555 . 5_565 N
O3 K1 Al2 24.09(5) 1_555 . 7_555 N
O3 K1 Al2 100.82(11) 1_555 . 9_665 N
O3 K1 Al2 69.14(6) 1_555 . 11_565 N
O3 K1 Al2 155.41(4) 1_555 . -2_566 N
O3 K1 Al2 78.95(11) 1_555 . -4_556 N
O3 K1 Al2 111.31(7) 1_555 . -6_666 N
O3 K1 Al2 111.40(7) 1_555 . -8_566 N
O3 K1 Al2 78.92(11) 1_555 . -10_556 N
O3 K1 Al2 155.29(4) 1_555 . -12_666 N
O3 K1 O3 83.72(19) 3_665 . 5_565 N
O3 K1 O3 134.70(9) 3_665 . -2_566 N
O3 K1 O3 134.64(9) 3_665 . -4_556 N
O3 K1 O3 79.20(26) 3_665 . -6_666 N
O3 K1 Al2 100.84(11) 3_665 . 1_555 N
O3 K1 Al2 24.14(5) 3_665 . 3_665 N
O3 K1 Al2 69.09(6) 3_665 . 5_565 N
O3 K1 Al2 69.11(6) 3_665 . 7_555 N
O3 K1 Al2 24.10(5) 3_665 . 9_665 N
O3 K1 Al2 100.83(11) 3_665 . 11_565 N
O3 K1 Al2 111.35(7) 3_665 . -2_566 N
O3 K1 Al2 155.34(4) 3_665 . -4_556 N
O3 K1 Al2 78.94(11) 3_665 . -6_666 N
O3 K1 Al2 155.36(4) 3_665 . -8_566 N
O3 K1 Al2 111.35(7) 3_665 . -10_556 N
O3 K1 Al2 78.93(11) 3_665 . -12_666 N
O3 K1 O3 79.24(26) 5_565 . -2_566 N
O3 K1 O3 134.70(9) 5_565 . -4_556 N
O3 K1 O3 134.70(9) 5_565 . -6_666 N
O3 K1 Al2 69.09(6) 5_565 . 1_555 N
O3 K1 Al2 100.84(11) 5_565 . 3_665 N
O3 K1 Al2 24.15(5) 5_565 . 5_565 N
O3 K1 Al2 100.82(11) 5_565 . 7_555 N
O3 K1 Al2 69.13(6) 5_565 . 9_665 N
O3 K1 Al2 24.10(5) 5_565 . 11_565 N
O3 K1 Al2 78.98(11) 5_565 . -2_566 N
O3 K1 Al2 111.36(7) 5_565 . -4_556 N
O3 K1 Al2 155.38(4) 5_565 . -6_666 N
O3 K1 Al2 78.96(11) 5_565 . -8_566 N
O3 K1 Al2 155.33(4) 5_565 . -10_556 N
O3 K1 Al2 111.40(7) 5_565 . -12_666 N
O3 K1 O3 83.72(19) -2_566 . -4_556 N
O3 K1 O3 83.72(19) -2_566 . -6_666 N
O3 K1 Al2 111.36(7) -2_566 . 1_555 N
O3 K1 Al2 155.38(4) -2_566 . 3_665 N
O3 K1 Al2 78.98(11) -2_566 . 5_565 N
O3 K1 Al2 155.33(4) -2_566 . 7_555 N
O3 K1 Al2 111.40(7) -2_566 . 9_665 N
O3 K1 Al2 78.96(11) -2_566 . 11_565 N
O3 K1 Al2 24.15(5) -2_566 . -2_566 N
O3 K1 Al2 69.09(6) -2_566 . -4_556 N
O3 K1 Al2 100.84(11) -2_566 . -6_666 N
O3 K1 Al2 24.10(5) -2_566 . -8_566 N
O3 K1 Al2 100.82(11) -2_566 . -10_556 N
O3 K1 Al2 69.13(6) -2_566 . -12_666 N
O3 K1 O3 83.69(19) -4_556 . -6_666 N
O3 K1 Al2 78.95(11) -4_556 . 1_555 N
O3 K1 Al2 111.31(7) -4_556 . 3_665 N
O3 K1 Al2 155.41(4) -4_556 . 5_565 N
O3 K1 Al2 78.92(11) -4_556 . 7_555 N
O3 K1 Al2 155.29(4) -4_556 . 9_665 N
O3 K1 Al2 111.40(7) -4_556 . 11_565 N
O3 K1 Al2 100.85(11) -4_556 . -2_566 N
O3 K1 Al2 24.15(5) -4_556 . -4_556 N
O3 K1 Al2 69.07(6) -4_556 . -6_666 N
O3 K1 Al2 69.14(6) -4_556 . -8_566 N
O3 K1 Al2 24.09(5) -4_556 . -10_556 N
O3 K1 Al2 100.82(11) -4_556 . -12_666 N
O3 K1 Al2 155.34(4) -6_666 . 1_555 N
O3 K1 Al2 78.94(11) -6_666 . 3_665 N
O3 K1 Al2 111.35(7) -6_666 . 5_565 N
O3 K1 Al2 111.35(7) -6_666 . 7_555 N
O3 K1 Al2 78.93(11) -6_666 . 9_665 N
O3 K1 Al2 155.36(4) -6_666 . 11_565 N
O3 K1 Al2 69.09(6) -6_666 . -2_566 N
O3 K1 Al2 100.84(11) -6_666 . -4_556 N
O3 K1 Al2 24.14(5) -6_666 . -6_666 N
O3 K1 Al2 100.83(11) -6_666 . -8_566 N
O3 K1 Al2 69.11(6) -6_666 . -10_556 N
O3 K1 Al2 24.10(5) -6_666 . -12_666 N
Al2 K1 Al2 91.16(6) 1_555 . 3_665 N
Al2 K1 Al2 91.18(6) 1_555 . 5_565 N
Al2 K1 Al2 48.17(9) 1_555 . 7_555 N
Al2 K1 Al2 111.13(9) 1_555 . 9_665 N
Al2 K1 Al2 49.25(8) 1_555 . 11_565 N
Al2 K1 Al2 131.314(27) 1_555 . -2_566 N
Al2 K1 Al2 68.86(9) 1_555 . -4_556 N
Al2 K1 Al2 131.263(27) 1_555 . -6_666 N
Al2 K1 Al2 89.25(9) 1_555 . -8_566 N
Al2 K1 Al2 88.42(8) 1_555 . -10_556 N
Al2 K1 Al2 180.0000(9) 1_555 . -12_666 N
Al2 K1 Al2 91.17(6) 3_665 . 5_565 N
Al2 K1 Al2 49.24(8) 3_665 . 7_555 N
Al2 K1 Al2 48.17(9) 3_665 . 9_665 N
Al2 K1 Al2 111.13(9) 3_665 . 11_565 N
Al2 K1 Al2 131.289(27) 3_665 . -2_566 N
Al2 K1 Al2 131.263(27) 3_665 . -4_556 N
Al2 K1 Al2 68.85(9) 3_665 . -6_666 N
Al2 K1 Al2 180.0000(8) 3_665 . -8_566 N
Al2 K1 Al2 89.21(9) 3_665 . -10_556 N
Al2 K1 Al2 88.42(8) 3_665 . -12_666 N
Al2 K1 Al2 111.13(9) 5_565 . 7_555 N
Al2 K1 Al2 49.25(8) 5_565 . 9_665 N
Al2 K1 Al2 48.19(9) 5_565 . 11_565 N
Al2 K1 Al2 68.88(9) 5_565 . -2_566 N
Al2 K1 Al2 131.314(27) 5_565 . -4_556 N
Al2 K1 Al2 131.289(27) 5_565 . -6_666 N
Al2 K1 Al2 88.45(8) 5_565 . -8_566 N
Al2 K1 Al2 180.0000(8) 5_565 . -10_556 N
Al2 K1 Al2 89.25(9) 5_565 . -12_666 N
Al2 K1 Al2 91.16(6) 7_555 . 9_665 N
Al2 K1 Al2 91.17(6) 7_555 . 11_565 N
Al2 K1 Al2 180.0000(8) 7_555 . -2_566 N
Al2 K1 Al2 88.42(8) 7_555 . -4_556 N
Al2 K1 Al2 89.21(9) 7_555 . -6_666 N
Al2 K1 Al2 131.289(27) 7_555 . -8_566 N
Al2 K1 Al2 68.85(9) 7_555 . -10_556 N
Al2 K1 Al2 131.263(27) 7_555 . -12_666 N
Al2 K1 Al2 91.18(6) 9_665 . 11_565 N
Al2 K1 Al2 89.25(9) 9_665 . -2_566 N
Al2 K1 Al2 180.0000(9) 9_665 . -4_556 N
Al2 K1 Al2 88.42(8) 9_665 . -6_666 N
Al2 K1 Al2 131.314(27) 9_665 . -8_566 N
Al2 K1 Al2 131.263(27) 9_665 . -10_556 N
Al2 K1 Al2 68.86(9) 9_665 . -12_666 N
Al2 K1 Al2 88.45(8) 11_565 . -2_566 N
Al2 K1 Al2 89.25(9) 11_565 . -4_556 N
Al2 K1 Al2 180.0000(8) 11_565 . -6_666 N
Al2 K1 Al2 68.88(9) 11_565 . -8_566 N
Al2 K1 Al2 131.289(27) 11_565 . -10_556 N
Al2 K1 Al2 131.315(27) 11_565 . -12_666 N
Al2 K1 Al2 91.18(6) -2_566 . -4_556 N
Al2 K1 Al2 91.17(6) -2_566 . -6_666 N
Al2 K1 Al2 48.19(9) -2_566 . -8_566 N
Al2 K1 Al2 111.13(9) -2_566 . -10_556 N
Al2 K1 Al2 49.25(8) -2_566 . -12_666 N
Al2 K1 Al2 91.16(6) -4_556 . -6_666 N
Al2 K1 Al2 49.25(8) -4_556 . -8_566 N
Al2 K1 Al2 48.17(9) -4_556 . -10_556 N
Al2 K1 Al2 111.13(9) -4_556 . -12_666 N
Al2 K1 Al2 111.13(9) -6_666 . -8_566 N
Al2 K1 Al2 49.24(8) -6_666 . -10_556 N
Al2 K1 Al2 48.17(9) -6_666 . -12_666 N
Al2 K1 Al2 91.17(6) -8_566 . -10_556 N
Al2 K1 Al2 91.18(6) -8_566 . -12_666 N
Al2 K1 Al2 91.16(6) -10_556 . -12_666 N
O4 K3 O4 64.75(20) 1_555 . 8_555 N
O4 K3 O4 106.46(24) 1_555 . -4_555 N
O4 K3 O4 149.0(4) 1_555 . -11_555 N
O4 K3 O6 53.58(13) 1_555 . 1_555 N
O4 K3 O6 107.19(22) 1_555 . 8_555 N
O4 K3 SI2 27.27(11) 1_555 . 1_555 N
O4 K3 SI2 84.54(15) 1_555 . 8_555 N
O4 K3 SI2 80.04(16) 1_555 . -4_555 N
O4 K3 SI2 128.37(27) 1_555 . -11_555 N
O4 K3 Al2 27.27(11) 1_555 . 1_555 N
O4 K3 Al2 84.54(15) 1_555 . 8_555 N
O4 K3 Al2 80.04(16) 1_555 . -4_555 N
O4 K3 Al2 128.37(27) 1_555 . -11_555 N
O4 K3 O4 149.0(4) 8_555 . -4_555 N
O4 K3 O4 106.46(24) 8_555 . -11_555 N
O4 K3 O6 107.19(22) 8_555 . 1_555 N
O4 K3 O6 53.58(13) 8_555 . 8_555 N
O4 K3 SI2 84.54(15) 8_555 . 1_555 N
O4 K3 SI2 27.27(11) 8_555 . 8_555 N
O4 K3 SI2 128.37(27) 8_555 . -4_555 N
O4 K3 SI2 80.04(16) 8_555 . -11_555 N
O4 K3 Al2 84.54(15) 8_555 . 1_555 N
O4 K3 Al2 27.27(11) 8_555 . 8_555 N
O4 K3 Al2 128.37(27) 8_555 . -4_555 N
O4 K3 Al2 80.04(16) 8_555 . -11_555 N
O4 K3 O4 64.75(20) -4_555 . -11_555 N
O4 K3 O6 53.58(13) -4_555 . 1_555 N
O4 K3 O6 107.19(22) -4_555 . 8_555 N
O4 K3 SI2 80.04(16) -4_555 . 1_555 N
O4 K3 SI2 128.37(27) -4_555 . 8_555 N
O4 K3 SI2 27.27(11) -4_555 . -4_555 N
O4 K3 SI2 84.54(15) -4_555 . -11_555 N
O4 K3 Al2 80.04(16) -4_555 . 1_555 N
O4 K3 Al2 128.37(27) -4_555 . 8_555 N
O4 K3 Al2 27.27(11) -4_555 . -4_555 N
O4 K3 Al2 84.54(15) -4_555 . -11_555 N
O4 K3 O6 107.19(22) -11_555 . 1_555 N
O4 K3 O6 53.58(13) -11_555 . 8_555 N
O4 K3 SI2 128.37(27) -11_555 . 1_555 N
O4 K3 SI2 80.04(16) -11_555 . 8_555 N
O4 K3 SI2 84.54(15) -11_555 . -4_555 N
O4 K3 SI2 27.27(11) -11_555 . -11_555 N
O4 K3 Al2 128.37(27) -11_555 . 1_555 N
O4 K3 Al2 80.04(16) -11_555 . 8_555 N
O4 K3 Al2 84.54(15) -11_555 . -4_555 N
O4 K3 Al2 27.27(11) -11_555 . -11_555 N
O6 K3 O6 112.3(4) 1_555 . 8_555 N
O6 K3 SI2 26.54(6) 1_555 . 1_555 N
O6 K3 SI2 109.65(27) 1_555 . 8_555 N
O6 K3 SI2 26.54(6) 1_555 . -4_555 N
O6 K3 SI2 109.65(27) 1_555 . -11_555 N
O6 K3 Al2 26.54(6) 1_555 . 1_555 N
O6 K3 Al2 109.65(27) 1_555 . 8_555 N
O6 K3 Al2 26.54(6) 1_555 . -4_555 N
O6 K3 Al2 109.65(27) 1_555 . -11_555 N
O6 K3 SI2 109.65(27) 8_555 . 1_555 N
O6 K3 SI2 26.54(6) 8_555 . 8_555 N
O6 K3 SI2 109.65(27) 8_555 . -4_555 N
O6 K3 SI2 26.54(6) 8_555 . -11_555 N
O6 K3 Al2 109.65(27) 8_555 . 1_555 N
O6 K3 Al2 26.54(6) 8_555 . 8_555 N
O6 K3 Al2 109.65(27) 8_555 . -4_555 N
O6 K3 Al2 26.54(6) 8_555 . -11_555 N
SI2 K3 SI2 95.65(19) 1_555 . 8_555 N
SI2 K3 SI2 53.08(11) 1_555 . -4_555 N
SI2 K3 SI2 119.85(27) 1_555 . -11_555 N
SI2 K3 Al2 0.0 1_555 . 1_555 N
SI2 K3 Al2 95.65(19) 1_555 . 8_555 N
SI2 K3 Al2 53.08(11) 1_555 . -4_555 N
SI2 K3 Al2 119.85(27) 1_555 . -11_555 N
SI2 K3 SI2 119.85(27) 8_555 . -4_555 N
SI2 K3 SI2 53.08(11) 8_555 . -11_555 N
SI2 K3 Al2 95.65(19) 8_555 . 1_555 N
SI2 K3 Al2 0.0 8_555 . 8_555 N
SI2 K3 Al2 119.85(27) 8_555 . -4_555 N
SI2 K3 Al2 53.08(11) 8_555 . -11_555 N
SI2 K3 SI2 95.65(19) -4_555 . -11_555 N
SI2 K3 Al2 53.08(11) -4_555 . 1_555 N
SI2 K3 Al2 119.85(27) -4_555 . 8_555 N
SI2 K3 Al2 0.0 -4_555 . -4_555 N
SI2 K3 Al2 95.65(19) -4_555 . -11_555 N
SI2 K3 Al2 119.85(27) -11_555 . 1_555 N
SI2 K3 Al2 53.08(11) -11_555 . 8_555 N
SI2 K3 Al2 95.65(19) -11_555 . -4_555 N
SI2 K3 Al2 0.0 -11_555 . -11_555 N
Al2 K3 Al2 95.65(19) 1_555 . 8_555 N
Al2 K3 Al2 53.08(11) 1_555 . -4_555 N
Al2 K3 Al2 119.85(27) 1_555 . -11_555 N
Al2 K3 Al2 119.85(27) 8_555 . -4_555 N
Al2 K3 Al2 53.08(11) 8_555 . -11_555 N
Al2 K3 Al2 95.65(19) -4_555 . -11_555 N
O5 K2 O5 109.23(28) 3_665 . 6_455 N
O5 K2 O5 180.0 3_665 . -3_456 N
O5 K2 O5 70.77(28) 3_665 . -6_666 N
O5 K2 Al2 24.99(5) 3_665 . 1_555 N
O5 K2 Al2 104.35(12) 3_665 . 4_565 N
O5 K2 Al2 104.36(12) 3_665 . 8_555 N
O5 K2 Al2 24.98(5) 3_665 . 11_565 N
O5 K2 Al2 155.01(5) 3_665 . -1_566 N
O5 K2 Al2 75.65(12) 3_665 . -4_556 N
O5 K2 Al2 75.64(12) 3_665 . -8_566 N
O5 K2 Al2 155.02(5) 3_665 . -11_556 N
O5 K2 O5 70.77(28) 6_455 . -3_456 N
O5 K2 O5 180.0 6_455 . -6_666 N
O5 K2 Al2 104.35(12) 6_455 . 1_555 N
O5 K2 Al2 24.99(5) 6_455 . 4_565 N
O5 K2 Al2 24.98(5) 6_455 . 8_555 N
O5 K2 Al2 104.36(12) 6_455 . 11_565 N
O5 K2 Al2 75.65(12) 6_455 . -1_566 N
O5 K2 Al2 155.01(5) 6_455 . -4_556 N
O5 K2 Al2 155.02(5) 6_455 . -8_566 N
O5 K2 Al2 75.64(12) 6_455 . -11_556 N
O5 K2 O5 109.23(28) -3_456 . -6_666 N
O5 K2 Al2 155.01(5) -3_456 . 1_555 N
O5 K2 Al2 75.65(12) -3_456 . 4_565 N
O5 K2 Al2 75.64(12) -3_456 . 8_555 N
O5 K2 Al2 155.02(5) -3_456 . 11_565 N
O5 K2 Al2 24.99(5) -3_456 . -1_566 N
O5 K2 Al2 104.35(12) -3_456 . -4_556 N
O5 K2 Al2 104.36(12) -3_456 . -8_566 N
O5 K2 Al2 24.98(5) -3_456 . -11_556 N
O5 K2 Al2 75.65(12) -6_666 . 1_555 N
O5 K2 Al2 155.01(5) -6_666 . 4_565 N
O5 K2 Al2 155.02(5) -6_666 . 8_555 N
O5 K2 Al2 75.64(12) -6_666 . 11_565 N
O5 K2 Al2 104.35(12) -6_666 . -1_566 N
O5 K2 Al2 24.99(5) -6_666 . -4_556 N
O5 K2 Al2 24.98(5) -6_666 . -8_566 N
O5 K2 Al2 104.36(12) -6_666 . -11_556 N
Al2 K2 Al2 110.70(8) 1_555 . 4_565 N
Al2 K2 Al2 90.13(9) 1_555 . 8_555 N
Al2 K2 Al2 49.54(9) 1_555 . 11_565 N
Al2 K2 Al2 180.0 1_555 . -1_566 N
Al2 K2 Al2 69.30(8) 1_555 . -4_556 N
Al2 K2 Al2 89.87(9) 1_555 . -8_566 N
Al2 K2 Al2 130.46(9) 1_555 . -11_556 N
Al2 K2 Al2 49.54(9) 4_565 . 8_555 N
Al2 K2 Al2 90.13(9) 4_565 . 11_565 N
Al2 K2 Al2 69.30(8) 4_565 . -1_566 N
Al2 K2 Al2 180.0 4_565 . -4_556 N
Al2 K2 Al2 130.46(9) 4_565 . -8_566 N
Al2 K2 Al2 89.87(9) 4_565 . -11_556 N
Al2 K2 Al2 110.70(8) 8_555 . 11_565 N
Al2 K2 Al2 89.87(9) 8_555 . -1_566 N
Al2 K2 Al2 130.46(9) 8_555 . -4_556 N
Al2 K2 Al2 180.0 8_555 . -8_566 N
Al2 K2 Al2 69.30(8) 8_555 . -11_556 N
Al2 K2 Al2 130.46(9) 11_565 . -1_566 N
Al2 K2 Al2 89.87(9) 11_565 . -4_556 N
Al2 K2 Al2 69.30(8) 11_565 . -8_566 N
Al2 K2 Al2 180.0 11_565 . -11_556 N
Al2 K2 Al2 110.70(8) -1_566 . -4_556 N
Al2 K2 Al2 90.13(9) -1_566 . -8_566 N
Al2 K2 Al2 49.54(9) -1_566 . -11_556 N
Al2 K2 Al2 49.54(9) -4_556 . -8_566 N
Al2 K2 Al2 90.13(9) -4_556 . -11_556 N
Al2 K2 Al2 110.70(8) -8_566 . -11_556 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                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_measurement_device_type  STOE
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

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

# 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     ?

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

_diffrn_radiation_monochromator  ?

# 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
O 72.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
Si 27.0 0.000 0.000 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100
81.6937 1.14070 International_Tables_Vol_C
Al 9.0 0.000 0.000 6.42020 3.03870 1.90020 0.74260 1.59360 31.5472 1.96460
85.0886 1.11510 International_Tables_Vol_C
K 5.755 0.000 0.000 8.21860 12.7949 7.43980 0.77480 1.05190 213.187 0.86590
41.6841 1.42280 International_Tables_Vol_C
La 1.128 0.000 0.000 20.5780 2.94817 19.5990 0.24448 11.3727 18.7726 3.28719
133.124 2.14678 International_Tables_Vol_C
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_wavelength     1.54056
_diffrn_radiation_type           'Cu K\a'
_pd_proc_ls_prof_R_factor        0.0402
_pd_proc_ls_prof_wR_factor       0.0530
_pd_proc_ls_prof_wR_expected     0.0352
_refine_ls_R_Fsqd_factor         0.08661

_pd_proc_ls_background_function  
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    497.666     2:   -190.282     3:    56.9277     4:    64.5367    
      5:   -32.5742     6:   -34.8346     7:    32.1586     8:    9.48835    
      9:   -51.8749    10:    43.2425    11:   -17.3203    12:   -5.85677    
     13:   0.872715    14:    4.90921    15:   -10.6160    16:   -1.29914    
     17:    21.6857    18:   -28.7737    19:    21.6573    20:   -14.3970    
     21:  -0.590277    22:   -3.15216    23:    4.35482    24:    1.92447    
     25:   -9.63779    26:    13.8562    27:   -18.5635    28:    14.0572    
     29:   -13.6579    30:    4.49111    31:   -11.2306    32:    5.56112    
     33:  -0.487798    34:  -0.392516    35:    5.20897    36:   -2.59172    
;

_exptl_absorpt_process_details   
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_T_max  1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min   1.00000
_gsas_exptl_extinct_corr_T_max   1.00000

_pd_proc_ls_profile_function     
;
 CW Profile function number 3 with  19 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.
 #1(GU)   =   55.721 #2(GV)   =  -19.719 #3(GW)   =   26.591
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =    0.000
 #7(S/L)  =   0.0247 #8(H/L)  =   0.0228
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.090 #15(L22) =    0.138 #16(L33) =    0.470
 #17(L12) =    0.001 #18(L13) =   -0.036 #19(L23) =    0.017
 Peak tails are ignored  where the intensity is below 0.0001 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff          0.00010
_pd_proc_info_datetime           2019-07-02T11:31:52
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        3.0
_pd_meas_2theta_range_max        69.99
_pd_meas_2theta_range_inc        0.01
_pd_proc_2theta_range_min        3.02095
_pd_proc_2theta_range_max        70.01096
_pd_proc_2theta_range_inc        0.01

loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
735.0 0.001361 593.49127 598.21857
667.0 0.001499 604.66046 609.42786
597.0 0.001675 614.93164 619.73956
677.0 0.001477 624.34424 629.19330
598.0 0.001672 632.93640 637.82709
669.0 0.001495 640.74524 645.67810
677.0 0.001477 647.80743 652.78302
634.0 0.001577 654.15790 659.17676
672.0 0.001488 659.83112 664.89386
654.0 0.001529 664.86017 669.96735
676.0 0.001479 669.27747 674.42969
701.0 0.001427 673.11462 678.31244
713.0 0.001403 676.40192 681.64600
644.0 0.001553 679.16919 684.46014
680.0 0.001471 681.44495 686.78339
626.0 0.001597 683.25714 688.64374
658.0 0.001520 684.63269 690.06812
641.0 0.001560 685.59778 691.08264
647.0 0.001546 686.17780 691.71283
628.0 0.001592 686.39709 691.98297
700.0 0.001429 686.27960 691.91705
699.0 0.001431 685.84808 691.53784
685.0 0.001460 685.12469 690.86743
655.0 0.001527 684.13104 689.92755
663.0 0.001508 682.88757 688.73865
645.0 0.001550 681.41431 687.32068
651.0 0.001536 679.73053 685.69299
651.0 0.001536 677.85474 683.87415
674.0 0.001484 675.80487 681.88196
657.0 0.001522 673.59796 679.73364
662.0 0.001511 671.25079 677.44592
666.0 0.001502 668.77917 675.03461
663.0 0.001508 666.19836 672.51501
665.0 0.001504 663.52301 669.90173
661.0 0.001513 660.76727 667.20905
648.0 0.001543 657.94452 664.45026
666.0 0.001502 655.06775 661.63843
652.0 0.001534 652.14954 658.78613
649.0 0.001541 649.20129 655.90485
609.0 0.001642 646.23462 653.00610
673.0 0.001486 643.26031 650.10083
658.0 0.001520 640.28851 647.19910
636.0 0.001572 637.32898 644.31073
643.0 0.001555 634.39111 641.44513
672.0 0.001488 631.48364 638.61108
608.0 0.001645 628.61505 635.81708
602.0 0.001661 625.79321 633.07098
655.0 0.001527 623.02557 630.38037
630.0 0.001587 620.31927 627.75226
669.0 0.001495 617.68097 625.19342
628.0 0.001592 615.11694 622.71021
638.0 0.001567 612.63293 620.30829
607.0 0.001647 610.23468 617.99347
660.0 0.001515 607.92712 615.77075
650.0 0.001538 605.71515 613.64496
657.0 0.001522 603.60309 611.62061
608.0 0.001645 601.59509 609.70178
647.0 0.001546 599.69501 607.89233
594.0 0.001684 597.90625 606.19580
609.0 0.001642 596.23187 604.61523
647.0 0.001546 594.67493 603.15369
643.0 0.001555 593.23779 601.81360
604.0 0.001656 591.92291 600.59747
638.0 0.001567 590.73224 599.50732
629.0 0.001590 589.66760 598.54492
604.0 0.001656 588.73047 597.71191
587.0 0.001704 587.92218 597.00952
618.0 0.001618 587.24371 596.43890
589.0 0.001698 586.69592 596.00092
604.0 0.001656 586.27936 595.69617
617.0 0.001621 585.99463 595.52533
683.0 0.001464 585.84174 595.48840
611.0 0.001637 585.82068 595.58545
643.0 0.001555 585.93146 595.81653
575.0 0.001739 586.17358 596.18127
629.0 0.001590 586.54657 596.67920
615.0 0.001626 587.04968 597.30957
670.0 0.001493 587.68213 598.07178
647.0 0.001546 588.44287 598.96478
680.0 0.001471 589.33087 599.98761
653.0 0.001531 590.34473 601.13898
652.0 0.001534 591.48315 602.41760
654.0 0.001529 592.74457 603.82196
633.0 0.001580 594.12744 605.35071
621.0 0.001610 595.62982 607.00189
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771.0 0.001297 611.27734 736.53094
731.0 0.001368 610.75659 754.10547
766.0 0.001305 610.23761 776.23633
801.0 0.001248 609.72040 803.13770
894.0 0.001119 609.20502 834.80957
893.0 0.001120 608.69128 870.97711
958.0 0.001044 608.17926 911.03448
915.0 0.001093 607.66901 953.99286
1016.0 0.000984 607.16052 998.45776
1089.0 0.000918 606.65375 1042.65393
1115.0 0.000897 606.14868 1084.48926
1096.0 0.000912 605.64532 1121.64600
1201.0 0.000833 605.14374 1151.72314
1114.0 0.000898 604.64392 1172.46472
1173.0 0.000853 604.14575 1182.08472
1147.0 0.000872 603.64929 1179.66748
1189.0 0.000841 603.15448 1165.54175
1196.0 0.000836 602.66144 1141.43970
1105.0 0.000905 602.17004 1110.28149
1081.0 0.000925 601.68036 1075.66003
1072.0 0.000933 601.19238 1041.28455
1119.0 0.000894 600.70612 1010.85663
1057.0 0.000946 600.22150 986.83844
997.0 0.001003 599.73853 971.98096
986.0 0.001014 599.25720 968.27618
1076.0 0.000929 598.77753 977.23065
1076.0 0.000929 598.29956 999.86523
1054.0 0.000949 597.82324 1036.69812
1145.0 0.000873 597.34851 1087.71021
1170.0 0.000855 596.87555 1152.31128
1247.0 0.000802 596.40405 1229.26123
1394.0 0.000717 595.93427 1316.69043
1528.0 0.000654 595.46606 1412.00500
1523.0 0.000657 594.99951 1511.81958
1719.0 0.000582 594.53448 1611.92322
1900.0 0.000526 594.07111 1707.37317
1967.0 0.000508 593.60931 1792.72607
2058.0 0.000486 593.14911 1862.32031
2006.0 0.000499 592.69061 1910.62781
2052.0 0.000487 592.23358 1932.81799
1983.0 0.000504 591.77808 1925.62720
1975.0 0.000506 591.32416 1888.28992
1830.0 0.000546 590.87183 1823.06726
1716.0 0.000583 590.42096 1734.98462
1648.0 0.000607 589.97174 1630.80359
1552.0 0.000644 589.52399 1517.69934
1427.0 0.000701 589.07782 1402.19971
1318.0 0.000759 588.63312 1289.62317
1179.0 0.000848 588.18994 1183.93408
1072.0 0.000933 587.74823 1087.81104
1055.0 0.000948 587.30804 1002.80444
944.0 0.001059 586.86932 929.51123
881.0 0.001135 586.43207 867.76794
854.0 0.001171 585.99634 816.84161
807.0 0.001239 585.56213 775.61993
723.0 0.001383 585.12927 742.78461
743.0 0.001346 584.69788 716.95825
666.0 0.001502 584.26794 696.81635
678.0 0.001475 583.83942 681.16296
618.0 0.001618 583.41229 668.97192
623.0 0.001605 582.98663 659.40149
617.0 0.001621 582.56238 651.78607
621.0 0.001610 582.13947 645.61652
660.0 0.001515 581.71808 640.51556
627.0 0.001595 581.29797 636.20917
607.0 0.001647 580.87927 632.50281
587.0 0.001704 580.46191 629.25970
578.0 0.001730 580.04590 626.38452
588.0 0.001701 579.63123 623.81110
609.0 0.001642 579.21790 621.49188
602.0 0.001661 578.80591 619.39447
613.0 0.001631 578.39539 617.49542
585.0 0.001709 577.98602 615.77814
609.0 0.001642 577.57800 614.23340
561.0 0.001783 577.17120 612.85669
596.0 0.001678 576.76575 611.65021
603.0 0.001658 576.36157 610.62262
595.0 0.001681 575.95868 609.78992
572.0 0.001748 575.55701 609.17761
580.0 0.001724 575.15668 608.82227
591.0 0.001692 574.75757 608.77209
578.0 0.001730 574.35962 609.08875
586.0 0.001706 573.96289 609.84937
573.0 0.001745 573.56744 611.14490
563.0 0.001776 573.17316 613.07959
603.0 0.001658 572.78009 615.76611
598.0 0.001672 572.38818 619.32062
612.0 0.001634 571.99744 623.85181
636.0 0.001572 571.60797 629.44849
650.0 0.001538 571.21960 636.16260
675.0 0.001481 570.83234 643.99353
653.0 0.001531 570.44623 652.87292
616.0 0.001623 570.06128 662.65332
655.0 0.001527 569.67743 673.09589
662.0 0.001511 569.29468 683.86255
643.0 0.001555 568.91302 694.51160
717.0 0.001395 568.53259 704.51208
686.0 0.001458 568.15314 713.27161
687.0 0.001456 567.77472 720.17493
691.0 0.001447 567.39740 724.62750
682.0 0.001466 567.02118 726.12933
734.0 0.001362 566.64594 724.37372
670.0 0.001493 566.27173 719.35394
684.0 0.001462 565.89862 711.38214
662.0 0.001511 565.52655 701.07367
648.0 0.001543 565.15540 689.19672
678.0 0.001475 564.78528 676.53473
623.0 0.001605 564.41614 663.78033
612.0 0.001634 564.04797 651.48663
636.0 0.001572 563.68079 640.05688
594.0 0.001684 563.31451 629.75537
585.0 0.001709 562.94928 620.72461
560.0 0.001786 562.58490 613.00012
617.0 0.001621 562.22156 606.55066
568.0 0.001761 561.85907 601.27374
566.0 0.001767 561.49750 597.03491
554.0 0.001805 561.13684 593.68250
611.0 0.001637 560.77704 591.06329
569.0 0.001757 560.41815 589.03436
565.0 0.001770 560.06018 587.46991
562.0 0.001779 559.70300 586.26477
599.0 0.001669 559.34674 585.33466
602.0 0.001661 558.99127 584.61487
553.0 0.001808 558.63672 584.08002
585.0 0.001709 558.28290 583.65076
579.0 0.001727 557.92993 583.32581
556.0 0.001799 557.57776 583.08948
563.0 0.001776 557.22638 582.93164
574.0 0.001742 556.87585 582.84650
577.0 0.001733 556.52612 582.83136
556.0 0.001799 556.17706 582.88501
607.0 0.001647 555.82880 583.00861
575.0 0.001739 555.48132 583.20441
535.0 0.001869 555.13452 583.47949
562.0 0.001779 554.78851 583.83051
537.0 0.001862 554.44324 584.26685
569.0 0.001757 554.09863 584.79590
600.0 0.001667 553.75476 585.42633
581.0 0.001721 553.41168 586.16882
583.0 0.001715 553.06915 587.03766
544.0 0.001838 552.72736 588.05048
552.0 0.001812 552.38617 589.23151
615.0 0.001626 552.04572 590.61334
604.0 0.001656 551.70587 592.24109
591.0 0.001692 551.36670 594.17737
600.0 0.001667 551.02820 596.51050
549.0 0.001821 550.69031 599.36298
578.0 0.001730 550.35303 602.90515
629.0 0.001590 550.01636 607.36859
635.0 0.001575 549.68024 613.06549
674.0 0.001484 549.34473 620.40759
641.0 0.001560 549.00983 629.92706
647.0 0.001546 548.67548 642.29535
665.0 0.001504 548.34174 658.33759
680.0 0.001471 548.00854 678.66571
739.0 0.001353 547.67590 705.15900
784.0 0.001276 547.34375 738.69183
854.0 0.001171 547.01221 780.56451
835.0 0.001198 546.68109 832.02655
902.0 0.001109 546.35052 894.13208
956.0 0.001046 546.02051 967.56140
1060.0 0.000943 545.69098 1052.42590
1210.0 0.000826 545.36188 1148.08801
1253.0 0.000798 545.03339 1253.01453
1412.0 0.000708 544.70532 1364.65295
1485.0 0.000673 544.37769 1479.33679
1553.0 0.000644 544.05048 1592.27454
1710.0 0.000585 543.72382 1697.72363
1878.0 0.000532 543.39752 1789.34705
1981.0 0.000505 543.07166 1860.65723
1975.0 0.000506 542.74628 1905.56934
2011.0 0.000497 542.42139 1919.22266
2036.0 0.000491 542.09680 1899.05737
1891.0 0.000529 541.77264 1845.75891
1836.0 0.000545 541.44885 1763.48572
1677.0 0.000596 541.12549 1659.10754
1549.0 0.000646 540.80249 1540.76465
1496.0 0.000668 540.47986 1416.43030
1410.0 0.000709 540.15765 1292.96912
1182.0 0.000846 539.83582 1175.73889
1124.0 0.000890 539.51428 1068.53455
1038.0 0.000963 539.19312 973.69623
949.0 0.001054 538.87225 892.29016
886.0 0.001129 538.55176 824.36639
800.0 0.001250 538.23157 769.07788
752.0 0.001330 537.91174 725.14148
693.0 0.001443 537.59216 690.94775
672.0 0.001488 537.27295 664.80054
687.0 0.001456 536.95404 645.07471
654.0 0.001529 536.63544 630.31860
587.0 0.001704 536.31708 619.30725
571.0 0.001751 535.99896 611.05597
533.0 0.001876 535.68121 604.80591
571.0 0.001751 535.36365 599.99377
614.0 0.001629 535.04639 596.21417
607.0 0.001647 534.72937 593.18457
612.0 0.001634 534.41266 590.71075
575.0 0.001739 534.09613 588.66199
550.0 0.001818 533.77991 586.95117
580.0 0.001724 533.46387 585.51959
526.0 0.001901 533.14801 584.32690
556.0 0.001799 532.83240 583.34583
556.0 0.001799 532.51703 582.55695
594.0 0.001684 532.20184 581.94598
554.0 0.001805 531.88696 581.50287
600.0 0.001667 531.57220 581.22028
564.0 0.001773 531.25757 581.09344
586.0 0.001706 530.94318 581.11938
550.0 0.001818 530.62897 581.29773
560.0 0.001786 530.31494 581.62897
582.0 0.001718 530.00110 582.11499
549.0 0.001821 529.68738 582.76080
574.0 0.001742 529.37384 583.57202
567.0 0.001764 529.06055 584.55682
556.0 0.001799 528.74731 585.72461
555.0 0.001802 528.43427 587.08795
540.0 0.001852 528.12134 588.66205
565.0 0.001770 527.80853 590.46558
606.0 0.001650 527.49591 592.52148
587.0 0.001704 527.18335 594.85809
552.0 0.001812 526.87097 597.51288
564.0 0.001773 526.55878 600.53302
581.0 0.001721 526.24664 603.98169
578.0 0.001730 525.93457 607.94348
584.0 0.001712 525.62262 612.53516
557.0 0.001795 525.31079 617.91077
574.0 0.001742 524.99908 624.28552
590.0 0.001695 524.68744 631.94940
616.0 0.001623 524.37585 641.29059
610.0 0.001639 524.06451 652.82239
662.0 0.001511 523.75311 667.21234
705.0 0.001418 523.44183 685.31171
696.0 0.001437 523.13062 708.18225
742.0 0.001348 522.81952 737.11646
756.0 0.001323 522.50848 773.64471
807.0 0.001239 522.19751 819.51862
824.0 0.001214 521.88654 876.66913
917.0 0.001091 521.57568 947.11926
1058.0 0.000945 521.26495 1032.84778
1070.0 0.000935 520.95422 1135.59497
1156.0 0.000865 520.64355 1256.60864
1344.0 0.000744 520.33289 1396.34717
1532.0 0.000653 520.02234 1554.17761
1656.0 0.000604 519.71179 1728.14001
1938.0 0.000516 519.40131 1914.83521
2165.0 0.000462 519.09088 2109.42139
2369.0 0.000422 518.78052 2305.60425
2687.0 0.000372 518.47015 2495.53735
2896.0 0.0003453 518.15979 2669.93237
3091.0 0.0003235 517.84949 2817.84741
3219.0 0.0003107 517.53918 2928.58789
3307.0 0.0003024 517.22894 2992.57129
3211.0 0.0003114 516.91870 3003.02271
3238.0 0.0003088 516.60852 2957.41284
3241.0 0.0003085 516.29840 2858.53711
2951.0 0.0003389 515.98828 2714.57642
2673.0 0.000374 515.67810 2537.65356
2496.0 0.000401 515.36798 2341.43652
2237.0 0.000447 515.05792 2138.91699
2001.0 0.000500 514.74780 1941.09741
1848.0 0.000541 514.43774 1756.52930
1627.0 0.000615 514.12769 1591.35217
1488.0 0.000672 513.81763 1449.51819
1373.0 0.000728 513.50763 1333.05859
1227.0 0.000815 513.19757 1242.35608
1185.0 0.000844 512.88757 1176.41663
1130.0 0.000885 512.57758 1133.14795
1054.0 0.000949 512.26752 1109.63586
1136.0 0.000880 511.95755 1102.41638
1188.0 0.000842 511.64752 1107.70386
1098.0 0.000911 511.33752 1121.54053
1136.0 0.000880 511.02759 1139.87280
1177.0 0.000850 510.71759 1158.63208
1139.0 0.000878 510.40759 1173.90515
1131.0 0.000884 510.09760 1182.21375
1135.0 0.000881 509.78760 1180.83728
1098.0 0.000911 509.47763 1168.11328
1091.0 0.000917 509.16763 1143.69434
1090.0 0.000917 508.85767 1108.63831
1021.0 0.000979 508.54773 1065.17749
958.0 0.001044 508.23773 1016.18823
971.0 0.001030 507.92776 964.59644
888.0 0.001126 507.61777 912.96289
851.0 0.001175 507.30780 863.29675
832.0 0.001202 506.99780 817.03064
762.0 0.001312 506.68784 775.06921
701.0 0.001427 506.37787 737.86652
722.0 0.001385 506.06790 705.51697
669.0 0.001495 505.75800 677.84839
658.0 0.001520 505.44803 654.51129
578.0 0.001730 505.13809 635.05206
600.0 0.001667 504.82813 618.96753
582.0 0.001718 504.51819 605.74841
585.0 0.001709 504.20825 594.90955
561.0 0.001783 503.89832 586.01300
588.0 0.001701 503.58841 578.68085
582.0 0.001718 503.27856 572.59772
565.0 0.001770 502.96866 567.50848
536.0 0.001866 502.65878 563.20996
563.0 0.001776 502.34891 559.54248
583.0 0.001715 502.03906 556.38116
503.0 0.001988 501.72922 553.62860
566.0 0.001767 501.41940 551.20856
523.0 0.001912 501.10962 549.06104
533.0 0.001876 500.79990 547.13965
487.0 0.002053 500.49014 545.40753
556.0 0.001799 500.18042 543.83600
503.0 0.001988 499.87070 542.40320
595.0 0.001681 499.56104 541.09161
506.0 0.001976 499.25140 539.88739
491.0 0.002037 498.94180 538.78003
508.0 0.001969 498.63220 537.76105
519.0 0.001927 498.32266 536.82361
512.0 0.001953 498.01321 535.96259
523.0 0.001912 497.70377 535.17334
504.0 0.001984 497.39435 534.45209
533.0 0.001876 497.08496 533.79596
520.0 0.001923 496.77563 533.20264
530.0 0.001887 496.46634 532.67029
516.0 0.001938 496.15714 532.19763
538.0 0.001859 495.84796 531.78351
540.0 0.001852 495.53888 531.42755
492.0 0.002033 495.22983 531.12958
511.0 0.001957 494.92081 530.88965
494.0 0.002024 494.61188 530.69696
516.0 0.001938 494.30301 530.57587
508.0 0.001969 493.99420 530.51624
485.0 0.002062 493.68549 530.51984
528.0 0.001894 493.37683 530.58954
535.0 0.001869 493.06830 530.72839
547.0 0.001828 492.75980 530.93994
526.0 0.001901 492.45139 531.22913
487.0 0.002053 492.14304 531.62628
532.0 0.001880 491.83481 532.09021
545.0 0.001835 491.52664 532.65442
538.0 0.001859 491.21860 533.33160
514.0 0.001946 490.91061 534.13794
525.0 0.001905 490.60278 535.09570
526.0 0.001901 490.29507 536.23505
547.0 0.001828 489.98743 537.59680
577.0 0.001733 489.67990 539.23645
550.0 0.001818 489.37247 541.22864
523.0 0.001912 489.06516 543.67242
529.0 0.001890 488.75797 546.69690
542.0 0.001845 488.45093 550.46729
555.0 0.001802 488.14398 555.18994
576.0 0.001736 487.83722 561.11627
561.0 0.001783 487.53055 568.54248
550.0 0.001818 487.22403 577.80707
578.0 0.001730 486.91763 589.27820
627.0 0.001595 486.61139 603.33594
582.0 0.001718 486.30527 620.34167
681.0 0.001468 485.99933 640.59821
662.0 0.001511 485.69354 664.29779
724.0 0.001381 485.38797 691.46454
765.0 0.001307 485.08249 721.90314
781.0 0.001280 484.77722 755.16321
801.0 0.001248 484.47208 790.52960
868.0 0.001152 484.16711 827.03381
890.0 0.001124 483.86234 863.46033
970.0 0.001031 483.55774 898.35657
1002.0 0.000998 483.25333 930.08850
1095.0 0.000913 482.94910 957.00317
1078.0 0.000928 482.64511 977.69031
1100.0 0.000909 482.34128 991.29004
1131.0 0.000884 482.03766 997.78790
1078.0 0.000928 481.73422 998.25153
1080.0 0.000926 481.43100 994.90448
1160.0 0.000862 481.12802 991.03619
1080.0 0.000926 480.82523 990.19708
1090.0 0.000917 480.52264 996.39862
1151.0 0.000869 480.22037 1013.41083
1150.0 0.000870 479.91827 1044.68152
1158.0 0.000864 479.61639 1093.19995
1199.0 0.000834 479.31473 1161.34033
1315.0 0.000760 479.01334 1250.66528
1363.0 0.000734 478.71219 1361.68713
1510.0 0.000662 478.41129 1493.62622
1740.0 0.000575 478.11063 1644.21606
1789.0 0.000559 477.81030 1809.62463
2011.0 0.000497 477.51016 1984.49255
2197.0 0.000455 477.21030 2162.00610
2424.0 0.000413 476.91071 2333.91577
2577.0 0.000388 476.61139 2490.59497
2706.0 0.000370 476.31235 2621.45190
2778.0 0.000360 476.01358 2715.92651
2776.0 0.000360 475.71512 2764.92773
2724.0 0.000367 475.41693 2762.38916
2587.0 0.000387 475.11911 2706.65820
2591.0 0.000386 474.82153 2601.23291
2498.0 0.000400 474.52426 2454.84058
2287.0 0.000437 474.22726 2279.11499
2179.0 0.000459 473.93060 2086.66187
1920.0 0.000521 473.63428 1889.04333
1694.0 0.000590 473.33826 1695.75671
1550.0 0.000645 473.04257 1513.96008
1387.0 0.000721 472.74725 1348.58325
1320.0 0.000758 472.45221 1202.59058
1100.0 0.000909 472.15753 1077.28943
1006.0 0.000994 471.86319 972.66193
983.0 0.001017 471.56918 887.69873
902.0 0.001109 471.27551 820.75116
836.0 0.001196 470.98221 769.83008
735.0 0.001361 470.68927 732.86658
741.0 0.001350 470.39676 707.90161
696.0 0.001437 470.10455 693.20441
663.0 0.001508 469.81271 687.31622
709.0 0.001410 469.52124 689.03473
690.0 0.001449 469.23016 697.35168
702.0 0.001425 468.93948 711.36182
765.0 0.001307 468.64914 730.16327
714.0 0.001401 468.35922 752.77130
777.0 0.001287 468.06970 778.04681
799.0 0.001252 467.78064 804.64868
863.0 0.001159 467.49194 831.01355
810.0 0.001235 467.20361 855.38049
865.0 0.001156 466.91574 875.87140
889.0 0.001125 466.62827 890.61481
910.0 0.001099 466.34122 897.94617
899.0 0.001112 466.05460 896.63373
844.0 0.001185 465.76840 886.19073
825.0 0.001212 465.48267 867.07642
847.0 0.001181 465.19736 840.66718
850.0 0.001176 464.91248 808.96375
787.0 0.001271 464.62802 774.17676
693.0 0.001443 464.34402 738.37335
707.0 0.001414 464.06049 703.27661
656.0 0.001524 463.77740 670.19678
612.0 0.001634 463.49478 640.03796
677.0 0.001477 463.21268 613.33545
626.0 0.001597 462.93100 590.30713
594.0 0.001684 462.64978 570.91370
537.0 0.001862 462.36905 554.92279
517.0 0.001934 462.08881 541.97430
498.0 0.002008 461.80902 531.64008
547.0 0.001828 461.52972 523.47430
514.0 0.001946 461.25095 517.05237
503.0 0.001988 460.97263 511.99435
521.0 0.001919 460.69489 507.97913
513.0 0.001949 460.41760 504.74628
463.0 0.002160 460.14081 502.09369
449.0 0.002227 459.86453 499.86926
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468.0 0.002137 395.04785 460.59061
490.0 0.002041 395.28793 467.32718
473.0 0.002114 395.52704 474.65710
489.0 0.002045 395.76483 482.55237
510.0 0.001961 396.00119 490.96307
569.0 0.001757 396.23581 499.81100
514.0 0.001946 396.46896 508.98651
510.0 0.001961 396.70029 518.33990
578.0 0.001730 396.92947 527.68011
579.0 0.001727 397.15680 536.76807
566.0 0.001767 397.38193 545.32324
523.0 0.001912 397.60474 553.03674
528.0 0.001894 397.82492 559.59796
544.0 0.001838 398.04272 564.73151
557.0 0.001795 398.25778 568.24139
550.0 0.001818 398.46988 570.04413
540.0 0.001852 398.67917 570.18811
579.0 0.001727 398.88541 568.84222
570.0 0.001754 399.08841 566.21832
549.0 0.001821 399.28793 562.71594
576.0 0.001736 399.48416 558.59692
521.0 0.001919 399.67682 554.14032
494.0 0.002024 399.86575 549.57520
545.0 0.001835 400.05075 545.07019
534.0 0.001873 400.23193 540.73273
506.0 0.001976 400.40906 536.61176
497.0 0.002012 400.58188 532.70172
487.0 0.002053 400.75055 528.95520
523.0 0.001912 400.91479 525.29346
491.0 0.002037 401.07452 521.62329
479.0 0.002088 401.22952 517.85706
496.0 0.002016 401.37988 513.93005
465.0 0.002151 401.52539 509.81531
475.0 0.002105 401.66583 505.52936
458.0 0.002183 401.80133 501.12717
461.0 0.002169 401.93167 496.69269
446.0 0.002242 402.05676 492.32339
442.0 0.002262 402.17636 488.11798
481.0 0.002079 402.29062 484.16711
485.0 0.002062 402.39935 480.54822
417.0 0.002398 402.50232 477.32278
433.0 0.002309 402.59967 474.53885
428.0 0.002336 402.69119 472.23126
458.0 0.002183 402.77682 470.42377
457.0 0.002188 402.85645 469.13068
450.0 0.002222 402.93002 468.35931
491.0 0.002037 402.99750 468.10919
432.0 0.002315 403.05881 468.37332
435.0 0.002299 403.11377 469.13998
444.0 0.002252 403.16245 470.39157
488.0 0.002049 403.20474 472.10385
482.0 0.002075 403.24054 474.24554
469.0 0.002132 403.26990 476.77606
460.0 0.002174 403.29269 479.64325
481.0 0.002079 403.30887 482.78000
491.0 0.002037 403.31842 486.10266
506.0 0.001976 403.32129 489.50983
503.0 0.001988 403.31741 492.88174
505.0 0.001980 403.30682 496.08615
477.0 0.002096 403.28946 498.98398
508.0 0.001969 403.26529 501.44229
441.0 0.002268 403.23431 503.34839
487.0 0.002053 403.19653 504.62238
474.0 0.002110 403.15186 505.22690
509.0 0.001965 403.10037 505.16867
474.0 0.002110 403.04208 504.49228
492.0 0.002033 402.97690 503.26712
479.0 0.002088 402.90488 501.57278
437.0 0.002288 402.82605 499.48581
469.0 0.002132 402.74048 497.07169
440.0 0.002273 402.64810 494.38333
478.0 0.002092 402.54895 491.46545
467.0 0.002141 402.44308 488.36182
505.0 0.001980 402.33063 485.12360
460.0 0.002174 402.21146 481.81311
458.0 0.002183 402.08572 478.50626
417.0 0.002398 401.95355 475.28732
466.0 0.002146 401.81482 472.24451
445.0 0.002247 401.66968 469.46414
450.0 0.002222 401.51819 467.02762
446.0 0.002242 401.36060 465.00873
425.0 0.002353 401.19669 463.47217
434.0 0.002304 401.02670 462.47357
468.0 0.002137 400.85086 462.05917
431.0 0.002320 400.66898 462.26370
493.0 0.002028 400.48132 463.11169
451.0 0.002217 400.28796 464.61465
474.0 0.002110 400.08917 466.77045
451.0 0.002217 399.88483 469.56195
460.0 0.002174 399.67514 472.95493
466.0 0.002146 399.46042 476.89670
481.0 0.002079 399.24048 481.31195
494.0 0.002024 399.01566 486.10175
475.0 0.002105 398.78604 491.13742
487.0 0.002053 398.55203 496.25861
461.0 0.002169 398.31335 501.26965
498.0 0.002008 398.07043 505.94064
464.0 0.002155 397.82339 510.01727
515.0 0.001942 397.57260 513.19513
495.0 0.002020 397.31790 515.31091
510.0 0.001961 397.05960 516.13342
530.0 0.001887 396.79816 515.55634
521.0 0.001919 396.53333 513.57855
474.0 0.002110 396.26556 510.30136
480.0 0.002083 395.99500 505.90979
453.0 0.002208 395.72211 500.63882
485.0 0.002062 395.44672 494.73911
440.0 0.002273 395.16919 488.45139
489.0 0.002045 394.89001 481.98779
423.0 0.002364 394.60901 475.52570
469.0 0.002132 394.32657 469.20651
433.0 0.002309 394.04300 463.13831
457.0 0.002188 393.75873 457.40005
466.0 0.002146 393.47357 452.04495
427.0 0.002342 393.18805 447.10498
432.0 0.002315 392.90259 442.59448
411.0 0.002433 392.61700 438.51154
441.0 0.002268 392.33185 434.84381
420.0 0.002381 392.04733 431.56918
410.0 0.002439 391.76401 428.66095
416.0 0.002404 391.48166 426.08859
384.0 0.002604 391.20081 423.82251
396.0 0.002525 390.92172 421.83353
436.0 0.002294 390.64496 420.09558
385.0 0.002597 390.37030 418.58310
400.0 0.002500 390.09830 417.27460
409.0 0.002445 389.82947 416.14838
417.0 0.002398 389.56366 415.18497
415.0 0.002410 389.30136 414.36542
399.0 0.002506 389.04294 413.67114
416.0 0.002404 388.78882 413.08453
409.0 0.002445 388.53894 412.58810
417.0 0.002398 388.29376 412.16489
382.0 0.002618 388.05383 411.80008
370.0 0.002703 387.81906 411.48062
430.0 0.002326 387.58987 411.19736
360.0 0.002778 387.36664 410.94687
384.0 0.002604 387.14981 410.73227
398.0 0.002513 386.93933 410.56329
400.0 0.002500 386.73566 410.45621
412.0 0.002427 386.53925 410.43277
413.0 0.002421 386.35007 410.51706
389.0 0.002571 386.16858 410.73575
397.0 0.002519 385.99506 411.11508
424.0 0.002358 385.82990 411.68082
406.0 0.002463 385.67313 412.45633
370.0 0.002703 385.52515 413.46201
424.0 0.002358 385.38623 414.71683
426.0 0.002347 385.25668 416.23352
387.0 0.002584 385.13663 418.02167
442.0 0.002262 385.02637 420.08463
439.0 0.002278 384.92621 422.41910
397.0 0.002519 384.83624 425.01419
389.0 0.002571 384.75681 427.84949
440.0 0.002273 384.68805 430.89383
444.0 0.002252 384.63025 434.10349
431.0 0.002320 384.58350 437.41937
470.0 0.002128 384.54803 440.76566
414.0 0.002415 384.52408 444.04788
447.0 0.002237 384.51169 447.15311
444.0 0.002252 384.51108 449.95325
476.0 0.002101 384.52237 452.31369
433.0 0.002309 384.54565 454.10544
410.0 0.002439 384.58109 455.22189
439.0 0.002278 384.62872 455.59579
393.0 0.002545 384.68863 455.20999
430.0 0.002326 384.76093 454.10159
453.0 0.002208 384.84558 452.35434
455.0 0.002198 384.94272 450.08496
433.0 0.002309 385.05215 447.42627
399.0 0.002506 385.17407 444.51230
417.0 0.002398 385.30838 441.46722
413.0 0.002421 385.45499 438.39941
399.0 0.002506 385.61371 435.39905
421.0 0.002375 385.78467 432.53864
405.0 0.002469 385.96765 429.87531
393.0 0.002545 386.16235 427.45200
433.0 0.002309 386.36887 425.30060
384.0 0.002604 386.58685 423.44296
403.0 0.002481 386.81610 421.89313
373.0 0.002681 387.05615 420.65863
414.0 0.002415 387.30710 419.74191
454.0 0.002203 387.56842 419.14041
403.0 0.002481 387.83957 418.84888
370.0 0.002703 388.12057 418.85999
415.0 0.002410 388.41083 419.16501
432.0 0.002315 388.70987 419.75598
421.0 0.002375 389.01700 420.62653
435.0 0.002299 389.33215 421.77289
409.0 0.002445 389.65451 423.19363
437.0 0.002288 389.98328 424.88971
427.0 0.002342 390.31827 426.86331
401.0 0.002494 390.65860 429.11566
399.0 0.002506 391.00351 431.64551
431.0 0.002320 391.35202 434.44739
424.0 0.002358 391.70380 437.50983
443.0 0.002257 392.05777 440.81265
459.0 0.002179 392.41299 444.32581
437.0 0.002288 392.76828 448.00742
434.0 0.002304 393.12320 451.80499
467.0 0.002141 393.47635 455.65445
470.0 0.002128 393.82648 459.48599
465.0 0.002151 394.17285 463.23032
468.0 0.002137 394.51407 466.82486
458.0 0.002183 394.84885 470.22174
475.0 0.002105 395.17560 473.39108
484.0 0.002066 395.49347 476.31857
445.0 0.002247 395.80075 478.99893
485.0 0.002062 396.09573 481.42361
462.0 0.002165 396.37729 483.57300
495.0 0.002020 396.64355 485.40659
467.0 0.002141 396.89288 486.86038
477.0 0.002096 397.12329 487.85083
476.0 0.002101 397.33334 488.28641
496.0 0.002016 397.52090 488.08002
490.0 0.002041 397.68393 487.16876
465.0 0.002151 397.82059 485.52789
452.0 0.002212 397.92868 483.17926
470.0 0.002128 398.00598 480.18924
474.0 0.002110 398.05020 476.66003
434.0 0.002304 398.05905 472.71442
420.0 0.002381 398.03006 468.48007
432.0 0.002315 397.96066 464.07742
447.0 0.002237 397.84845 459.61148
419.0 0.002387 397.69049 455.16870
433.0 0.002309 397.48413 450.81592
412.0 0.002427 397.22672 446.60245
444.0 0.002252 396.91492 442.56219
445.0 0.002247 396.54581 438.71597
401.0 0.002494 396.11627 435.07474
434.0 0.002304 395.62354 431.64142
432.0 0.002315 395.06345 428.41049
369.0 0.002710 394.43298 425.37283
402.0 0.002488 393.72916 422.51529
387.0 0.002584 392.94727 419.81998
404.0 0.002475 392.08405 417.26868
394.0 0.002538 391.13571 414.84180
364.0 0.002747 390.09912 412.52017
345.0 0.002899 388.96869 410.28217
332.0 0.003012 387.74091 408.10883
388.0 0.002577 386.41257 405.98276
407.0 0.002457 384.97729 403.88428
393.0 0.002545 383.43161 401.79782
412.0 0.002427 381.77075 399.70856
405.0 0.002469 379.99142 397.60428
388.0 0.002577 378.08612 395.47083
394.0 0.002538 376.05106 393.29855
400.0 0.002500 373.88123 391.07874
363.0 0.002755 371.57309 388.80618
404.0 0.002475 369.11786 386.47144
384.0 0.002604 366.51175 384.07172
387.0 0.002584 363.75113 381.60559
390.0 0.002564 360.82620 379.06696
381.0 0.002625 357.73312 376.45648
426.0 0.002347 354.46579 373.77243
403.0 . . .
_pd_meas_number_of_points        6700
_pd_proc_number_of_points        6700

_reflns_number_total             226
_reflns_limit_h_min              0
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              6
_reflns_limit_l_min              0
_reflns_limit_l_max              5
_reflns_d_resolution_high        1.343
_reflns_d_resolution_low         15.931
#--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_2A_publ_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1950851'
loop_
_audit_author_name
_audit_author_address
'Magdalena Lozinska'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-01-23 downloaded from the CCDC.
;

_pd_block_id                     2019-07-02T10:50|3A|t|t

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2019-07-02T10:50
# start Validation Reply Form
_vrf_PLAT075_3A_publ             
;
PROBLEM: Occupancy      1.026 Greater Than 1.0 for ......           K1     
RESPONSE: Refined occupancy
;
_vrf_PLAT601_3A_publ             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        332 Ang**3
RESPONSE: Porous structure
;
_vrf_PLAT902_3A_publ             
;
PROBLEM: No (Interpretable) Reflections Found in FCF ....     Please Check 
RESPONSE: Laboratory powder X-ray diffraction data
;
_vrf_RADNW01_3A_publ             
;
PROBLEM: The radiation wavelength lies outside the expected range
RESPONSE: K-Alpha1 was used
;
_vrf_PLAT077_3A_publ             
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check 
RESPONSE: Laboratory powder X-ray diffraction data
;
_vrf_PLAT313_3A_publ             
;
PROBLEM: Oxygen with Three Covalent Bonds (rare) ........         O5 Check 
RESPONSE: Cations are present
;

#=============================================================================
# 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               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_pd_char_colour                  white # use ICDD colour descriptions
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.00
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     26
_refine_ls_goodness_of_fit_all   1.40
_refine_ls_number_restraints     30
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate

_cell_measurement_temperature    298

_cell_special_details            
; ?
;

_geom_special_details            ?

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

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

# 8. Phase information from GSAS

_pd_phase_name                   'from C:/gsas/MyWork-GSAS/LTL/MML875/LaK-L.cif'
_cell_length_a                   18.28369(21)
_cell_length_b                   18.28369
_cell_length_c                   7.50227(10)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_volume                     2171.96(5)
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 6/m m m'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 x-y,+x,+z
3 -y,x-y,+z
4 -x,-y,+z
5 y-x,-x,+z
6 +y,y-x,+z
7 y-x,+y,+z
8 -x,y-x,+z
9 -y,-x,+z
10 x-y,-y,+z
11 +x,x-y,+z
12 +y,+x,+z
-1 -x,-y,-z
-2 y-x,-x,-z
-3 +y,y-x,-z
-4 +x,+y,-z
-5 x-y,+x,-z
-6 -y,x-y,-z
-7 x-y,-y,-z
-8 +x,x-y,-z
-9 +y,+x,-z
-10 y-x,+y,-z
-11 -x,y-x,-z
-12 -y,-x,-z

# 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
O O1 0.0 0.2730(6) 0.5 1.0 Uiso 0.0067(5) 6
O O2 0.16697(29) 0.3339(6) 0.5 1.0 Uiso 0.0067(5) 6
O O3 0.26372(21) 0.5274(4) 0.2556(9) 1.0 Uiso 0.0067(5) 12
O O4 0.10009(28) 0.41576(31) 0.3245(5) 1.0 Uiso 0.0067(5) 24
O O5 0.42676(21) 0.8535(4) 0.2696(9) 1.0 Uiso 0.0067(5) 12
O O6 0.1434(4) 0.4766(4) 0.0 1.0 Uiso 0.0067(5) 12
Si SI1 0.09313(21) 0.35716(22) 0.5 0.75 Uiso 0.0067(5) 12
Al Al1 0.09313(21) 0.35716(22) 0.5 0.25 Uiso 0.0067(5) 12
Si SI2 0.16412(22) 0.49741(19) 0.20972(26) 0.75 Uiso 0.0067(5) 24
Al Al2 0.16412(22) 0.49741(19) 0.20972(26) 0.25 Uiso 0.0067(5) 24
K K1 0.3333 0.6667 0.5 1.026(7) Uiso 0.025 2
K K3 0.0 0.321(7) 0.0 0.245(4) Uiso 0.05 6
K K2 0.0 0.5 0.5 0.734(7) Uiso 0.025 3
La La3 0.0 0.323(11) 0.0 0.04623 Uiso 0.025 6
La La2 0.0 0.5 0.5 0.26445 Uiso 0.025 3

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'Al0.13 K0.08 La0.01 O Si0.38'
_chemical_formula_weight         34.6966
_cell_formula_units_Z            72

# 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
O1 SI1 1.627(5) . 1_555 N
O1 SI1 1.627(5) . 8_555 N
O1 Al1 1.627(5) . 1_555 N
O1 Al1 1.627(5) . 8_555 N
O2 SI1 1.606(4) . 1_555 N
O2 SI1 1.605(4) . 7_555 N
O2 Al1 1.606(4) . 1_555 N
O2 Al1 1.605(4) . 7_555 N
O3 SI2 1.655(4) . 1_555 N
O3 SI2 1.653(4) . 7_555 N
O3 Al2 1.655(4) . 1_555 N
O3 Al2 1.653(4) . 7_555 N
O3 K1 2.869(6) . 1_555 N
O4 SI1 1.662(4) . 1_555 N
O4 Al1 1.662(4) . 1_555 N
O4 SI2 1.610(6) . 1_555 N
O4 Al2 1.610(6) . 1_555 N
O4 K3 3.02(4) . 1_555 N
O4 K2 3.205(4) . 1_555 N
O4 La3 3.01(5) . 1_555 N
O5 SI2 1.6361(30) . 5_565 N
O5 SI2 1.6352(30) . 9_665 N
O5 Al2 1.6361(30) . 5_565 N
O5 Al2 1.6352(30) . 9_665 N
O5 K1 3.425(7) . 1_555 N
O5 K2 2.893(7) . 2_665 N
O5 La2 2.893(7) . 2_665 N
O6 SI2 1.6185(24) . 1_555 N
O6 SI2 1.6185(24) . -4_555 N
O6 Al2 1.6185(24) . 1_555 N
O6 Al2 1.6185(24) . -4_555 N
O6 K3 2.75(8) . 1_555 N
O6 La3 2.72(11) . 1_555 N
SI1 O1 1.627(5) . 1_555 N
SI1 O2 1.606(4) . 1_555 N
SI1 O4 1.662(4) . 1_555 N
SI1 O4 1.662(4) . -4_556 N
SI1 SI1 2.949(7) . 8_555 N
SI1 Al1 2.949(7) . 8_555 N
SI1 Al2 3.110(4) . 1_555 N
SI1 Al2 3.110(4) . -4_556 N
SI1 K3 4.035(6) . 1_555 N
SI1 K3 4.035(6) . 1_556 N
SI1 K2 3.7638(33) . 1_555 N
Al1 O1 1.627(5) . 1_555 N
Al1 O2 1.606(4) . 1_555 N
Al1 O4 1.662(4) . 1_555 N
Al1 O4 1.662(4) . -4_556 N
Al1 SI1 2.949(7) . 8_555 N
Al1 Al1 3.125(7) . 7_555 N
Al1 Al1 2.949(7) . 8_555 N
Al1 SI2 3.110(4) . 1_555 N
Al1 SI2 3.110(4) . -4_556 N
Al1 Al2 3.110(4) . 1_555 N
Al1 Al2 3.110(4) . -4_556 N
Al1 K3 4.035(6) . 1_555 N
Al1 K3 4.035(6) . 1_556 N
Al1 K2 3.7638(33) . 1_555 N
SI2 O3 1.655(4) . 1_555 N
SI2 O4 1.610(6) . 1_555 N
SI2 O5 1.6361(30) . 3_665 N
SI2 O6 1.6185(24) . 1_555 N
SI2 Al1 3.110(4) . 1_555 N
SI2 Al2 3.093(6) . 7_555 N
SI2 Al2 3.096(5) . 11_565 N
SI2 K1 3.7838(30) . 1_555 N
SI2 K3 3.50(7) . 1_555 N
SI2 K2 3.7271(28) . 1_555 N
SI2 La3 3.47(10) . 1_555 N
Al2 O3 1.655(4) . 1_555 N
Al2 O4 1.610(6) . 1_555 N
Al2 O5 1.6361(30) . 3_665 N
Al2 O6 1.6185(24) . 1_555 N
Al2 SI1 3.110(4) . 1_555 N
Al2 Al1 3.110(4) . 1_555 N
Al2 SI2 3.093(6) . 7_555 N
Al2 SI2 3.096(5) . 11_565 N
Al2 Al2 3.093(6) . 7_555 N
Al2 Al2 3.096(5) . 11_565 N
Al2 Al2 3.147(4) . -4_555 N
Al2 K1 3.7838(30) . 1_555 N
Al2 K3 3.50(7) . 1_555 N
Al2 K2 3.7271(28) . 1_555 N
Al2 La3 3.47(10) . 1_555 N
K1 O3 2.869(6) . 1_555 N
K1 O3 2.869(6) . 3_665 N
K1 O3 2.867(6) . 5_565 N
K1 O3 2.867(6) . -2_566 N
K1 O3 2.869(6) . -4_556 N
K1 O3 2.869(6) . -6_666 N
K1 O5 3.425(7) . 1_555 N
K1 O5 3.425(7) . 3_665 N
K1 O5 3.427(7) . 5_565 N
K1 O5 3.427(7) . -2_566 N
K1 O5 3.425(7) . -4_556 N
K1 O5 3.425(7) . -6_666 N
K1 SI2 3.7838(30) . 1_555 N
K1 SI2 3.7845(30) . 3_665 N
K1 SI2 3.7831(30) . 5_565 N
K1 SI2 3.7845(30) . 7_555 N
K1 SI2 3.7838(30) . 9_665 N
K1 SI2 3.7831(30) . 11_565 N
K1 SI2 3.7831(30) . -2_566 N
K1 SI2 3.7838(30) . -4_556 N
K1 SI2 3.7845(30) . -6_666 N
K1 SI2 3.7831(30) . -8_566 N
K1 SI2 3.7845(30) . -10_556 N
K1 SI2 3.7838(30) . -12_666 N
K1 Al2 3.7838(30) . 1_555 N
K1 Al2 3.7845(30) . 3_665 N
K1 Al2 3.7831(30) . 5_565 N
K1 Al2 3.7845(30) . 7_555 N
K1 Al2 3.7838(30) . 9_665 N
K1 Al2 3.7831(30) . 11_565 N
K1 Al2 3.7831(30) . -2_566 N
K1 Al2 3.7838(30) . -4_556 N
K1 Al2 3.7845(30) . -6_666 N
K1 Al2 3.7831(30) . -8_566 N
K1 Al2 3.7845(30) . -10_556 N
K1 Al2 3.7838(30) . -12_666 N
K3 O4 3.02(4) . 1_555 N
K3 O4 3.02(4) . 8_555 N
K3 O4 3.02(4) . -4_555 N
K3 O4 3.02(4) . -11_555 N
K3 O6 2.75(8) . 1_555 N
K3 O6 2.75(8) . 8_555 N
K3 SI1 4.035(6) . 1_554 N
K3 SI1 4.035(6) . 1_555 N
K3 SI1 4.035(6) . 8_554 N
K3 SI1 4.035(6) . 8_555 N
K3 Al1 4.035(6) . 1_554 N
K3 Al1 4.035(6) . 1_555 N
K3 Al1 4.035(6) . 8_554 N
K3 Al1 4.035(6) . 8_555 N
K3 SI2 3.50(7) . 1_555 N
K3 SI2 3.50(7) . 8_555 N
K3 SI2 3.50(7) . -4_555 N
K3 SI2 3.50(7) . -11_555 N
K3 Al2 3.50(7) . 1_555 N
K3 Al2 3.50(7) . 8_555 N
K3 Al2 3.50(7) . -4_555 N
K3 Al2 3.50(7) . -11_555 N
K3 K2 4.98(9) . 1_554 N
K3 K2 4.98(9) . 1_555 N
K3 La3 0.05(33) . 1_555 N
K2 O4 3.205(4) . 1_555 N
K2 O4 3.205(4) . 4_565 N
K2 O4 3.205(4) . 8_555 N
K2 O4 3.205(4) . 11_565 N
K2 O4 3.205(4) . -1_566 N
K2 O4 3.205(4) . -4_556 N
K2 O4 3.205(4) . -8_566 N
K2 O4 3.205(4) . -11_556 N
K2 O5 2.893(7) . 3_665 N
K2 O5 2.893(7) . 6_455 N
K2 O5 2.893(7) . -3_456 N
K2 O5 2.893(7) . -6_666 N
K2 SI1 3.7638(33) . 1_555 N
K2 SI1 3.7638(33) . 4_565 N
K2 SI1 3.7638(33) . 8_555 N
K2 SI1 3.7638(33) . 11_565 N
K2 Al1 3.7638(33) . 1_555 N
K2 Al1 3.7638(33) . 4_565 N
K2 Al1 3.7638(33) . 8_555 N
K2 Al1 3.7638(33) . 11_565 N
K2 SI2 3.7271(28) . 1_555 N
K2 SI2 3.7271(28) . 4_565 N
K2 SI2 3.7271(28) . 8_555 N
K2 SI2 3.7271(28) . 11_565 N
K2 SI2 3.7271(28) . -1_566 N
K2 SI2 3.7271(28) . -4_556 N
K2 SI2 3.7271(28) . -8_566 N
K2 SI2 3.7271(28) . -11_556 N
K2 Al2 3.7271(28) . 1_555 N
K2 Al2 3.7271(28) . 4_565 N
K2 Al2 3.7271(28) . 8_555 N
K2 Al2 3.7271(28) . 11_565 N
K2 Al2 3.7271(28) . -1_566 N
K2 Al2 3.7271(28) . -4_556 N
K2 Al2 3.7271(28) . -8_566 N
K2 Al2 3.7271(28) . -11_556 N
K2 K3 4.98(9) . 1_555 N
K2 K3 4.98(9) . 1_556 N
K2 K3 4.98(9) . 4_565 N
K2 K3 4.98(9) . 4_566 N
La3 O4 3.01(5) . 1_555 N
La3 O4 3.01(5) . 8_555 N
La3 O4 3.01(5) . -4_555 N
La3 O4 3.01(5) . -11_555 N
La3 O6 2.72(11) . 1_555 N
La3 O6 2.72(11) . 8_555 N
La3 SI2 3.47(10) . 1_555 N
La3 SI2 3.47(10) . 8_555 N
La3 SI2 3.47(10) . -4_555 N
La3 SI2 3.47(10) . -11_555 N
La3 Al2 3.47(10) . 1_555 N
La3 Al2 3.47(10) . 8_555 N
La3 Al2 3.47(10) . -4_555 N
La3 Al2 3.47(10) . -11_555 N
La3 K3 0.05(33) . 1_555 N
La2 O5 2.893(7) . 3_665 N
La2 O5 2.893(7) . 6_455 N
La2 O5 2.893(7) . -3_456 N
La2 O5 2.893(7) . -6_666 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
SI1 O1 SI1 130.0(8) 1_555 . 8_555 N
SI1 O1 Al1 0.0 1_555 . 1_555 N
SI1 O1 Al1 130.0(8) 1_555 . 8_555 N
SI1 O1 Al1 130.0(8) 8_555 . 1_555 N
SI1 O1 Al1 0.0 8_555 . 8_555 N
Al1 O1 Al1 130.0(8) 1_555 . 8_555 N
SI1 O2 SI1 153.5(8) 1_555 . 7_555 N
SI1 O2 Al1 0.0 1_555 . 1_555 N
SI1 O2 Al1 153.5(8) 1_555 . 7_555 N
SI1 O2 Al1 153.5(8) 7_555 . 1_555 N
SI1 O2 Al1 0.0 7_555 . 7_555 N
Al1 O2 Al1 153.5(8) 1_555 . 7_555 N
SI2 O3 SI2 138.5(5) 1_555 . 7_555 N
SI2 O3 Al2 0.0 1_555 . 1_555 N
SI2 O3 Al2 138.5(5) 1_555 . 7_555 N
SI2 O3 K1 110.67(25) 1_555 . 1_555 N
SI2 O3 Al2 138.5(5) 7_555 . 1_555 N
SI2 O3 Al2 0.0 7_555 . 7_555 N
SI2 O3 K1 110.76(25) 7_555 . 1_555 N
Al2 O3 Al2 138.5(5) 1_555 . 7_555 N
Al2 O3 K1 110.67(25) 1_555 . 1_555 N
Al2 O3 K1 110.76(25) 7_555 . 1_555 N
SI1 O4 Al1 0.0 1_555 . 1_555 N
SI1 O4 SI2 143.8(4) 1_555 . 1_555 N
SI1 O4 Al2 143.8(4) 1_555 . 1_555 N
SI1 O4 K3 116.0(21) 1_555 . 1_555 N
SI1 O4 K2 96.09(22) 1_555 . 1_555 N
Al1 O4 SI2 143.8(4) 1_555 . 1_555 N
Al1 O4 Al2 143.8(4) 1_555 . 1_555 N
Al1 O4 K3 116.0(21) 1_555 . 1_555 N
Al1 O4 K2 96.09(22) 1_555 . 1_555 N
SI2 O4 Al2 0.0 1_555 . 1_555 N
SI2 O4 K3 93.1(14) 1_555 . 1_555 N
SI2 O4 K2 95.70(22) 1_555 . 1_555 N
Al2 O4 K3 93.1(14) 1_555 . 1_555 N
Al2 O4 K2 95.70(22) 1_555 . 1_555 N
K3 O4 K2 106.3(18) 1_555 . 1_555 N
SI2 O5 SI2 142.3(5) 5_565 . 9_665 N
SI2 O5 Al2 0.0 5_565 . 5_565 N
SI2 O5 Al2 142.3(5) 5_565 . 9_665 N
SI2 O5 K2 107.49(28) 5_565 . 2_665 N
SI2 O5 Al2 142.3(5) 9_665 . 5_565 N
SI2 O5 Al2 0.0 9_665 . 9_665 N
SI2 O5 K2 107.52(28) 9_665 . 2_665 N
Al2 O5 Al2 142.3(5) 5_565 . 9_665 N
Al2 O5 K2 107.49(28) 5_565 . 2_665 N
Al2 O5 K2 107.52(28) 9_665 . 2_665 N
SI2 O6 SI2 152.9(5) 1_555 . -4_555 N
SI2 O6 Al2 0.0 1_555 . 1_555 N
SI2 O6 Al2 152.9(5) 1_555 . -4_555 N
SI2 O6 K3 103.54(27) 1_555 . 1_555 N
SI2 O6 La3 103.55(26) 1_555 . 1_555 N
SI2 O6 Al2 152.9(5) -4_555 . 1_555 N
SI2 O6 Al2 0.0 -4_555 . -4_555 N
SI2 O6 K3 103.54(27) -4_555 . 1_555 N
SI2 O6 La3 103.55(26) -4_555 . 1_555 N
Al2 O6 Al2 152.9(5) 1_555 . -4_555 N
Al2 O6 K3 103.54(27) 1_555 . 1_555 N
Al2 O6 La3 103.55(26) 1_555 . 1_555 N
Al2 O6 K3 103.54(27) -4_555 . 1_555 N
Al2 O6 La3 103.55(26) -4_555 . 1_555 N
K3 O6 La3 1(6) 1_555 . 1_555 N
O1 SI1 O2 111.8(5) 1_555 . 1_555 N
O1 SI1 O4 108.43(33) 1_555 . 1_555 N
O1 SI1 O4 108.43(33) 1_555 . -4_556 N
O2 SI1 O4 111.55(29) 1_555 . 1_555 N
O2 SI1 O4 111.55(29) 1_555 . -4_556 N
O4 SI1 O4 104.8(4) 1_555 . -4_556 N
O1 Al1 O2 111.8(5) 1_555 . 1_555 N
O1 Al1 O4 108.43(33) 1_555 . 1_555 N
O1 Al1 O4 108.43(33) 1_555 . -4_556 N
O1 Al1 K2 91.9(4) 1_555 . 1_555 N
O2 Al1 O4 111.55(29) 1_555 . 1_555 N
O2 Al1 O4 111.55(29) 1_555 . -4_556 N
O2 Al1 K2 156.3(4) 1_555 . 1_555 N
O4 Al1 O4 104.8(4) 1_555 . -4_556 N
O4 Al1 K2 57.87(20) 1_555 . 1_555 N
O4 Al1 K2 57.87(20) -4_556 . 1_555 N
O3 SI2 O4 111.4(4) 1_555 . 1_555 N
O3 SI2 O5 108.2(4) 1_555 . 3_665 N
O3 SI2 O6 111.7(4) 1_555 . 1_555 N
O3 SI2 K3 133.9(17) 1_555 . 1_555 N
O4 SI2 O5 106.21(33) 1_555 . 3_665 N
O4 SI2 O6 109.0(4) 1_555 . 1_555 N
O4 SI2 K3 59.6(8) 1_555 . 1_555 N
O5 SI2 O6 110.1(4) 3_665 . 1_555 N
O5 SI2 K3 117.8(18) 3_665 . 1_555 N
O6 SI2 K3 49.7(7) 1_555 . 1_555 N
O3 Al2 O4 111.4(4) 1_555 . 1_555 N
O3 Al2 O5 108.2(4) 1_555 . 3_665 N
O3 Al2 O6 111.7(4) 1_555 . 1_555 N
O3 Al2 K1 45.18(24) 1_555 . 1_555 N
O3 Al2 K3 133.9(17) 1_555 . 1_555 N
O3 Al2 K2 129.35(25) 1_555 . 1_555 N
O4 Al2 O5 106.21(33) 1_555 . 3_665 N
O4 Al2 O6 109.0(4) 1_555 . 1_555 N
O4 Al2 K1 111.64(19) 1_555 . 1_555 N
O4 Al2 K3 59.6(8) 1_555 . 1_555 N
O4 Al2 K2 58.84(18) 1_555 . 1_555 N
O5 Al2 O6 110.1(4) 3_665 . 1_555 N
O5 Al2 K1 64.85(29) 3_665 . 1_555 N
O5 Al2 K3 117.8(18) 3_665 . 1_555 N
O5 Al2 K2 47.76(25) 3_665 . 1_555 N
O6 Al2 K1 138.71(29) 1_555 . 1_555 N
O6 Al2 K3 49.7(7) 1_555 . 1_555 N
O6 Al2 K2 118.39(30) 1_555 . 1_555 N
K1 Al2 K3 171.0(11) 1_555 . 1_555 N
K1 Al2 K2 89.28(5) 1_555 . 1_555 N
K3 Al2 K2 87.2(10) 1_555 . 1_555 N
O3 K1 O3 83.51(20) 1_555 . 3_665 N
O3 K1 O3 83.53(20) 1_555 . 5_565 N
O3 K1 O3 134.79(9) 1_555 . -2_566 N
O3 K1 O3 79.44(27) 1_555 . -4_556 N
O3 K1 O3 134.73(9) 1_555 . -6_666 N
O3 K1 Al2 24.15(4) 1_555 . 1_555 N
O3 K1 Al2 68.40(6) 1_555 . 3_665 N
O3 K1 Al2 100.20(11) 1_555 . 5_565 N
O3 K1 Al2 24.11(4) 1_555 . 7_555 N
O3 K1 Al2 100.16(11) 1_555 . 9_665 N
O3 K1 Al2 68.45(6) 1_555 . 11_565 N
O3 K1 Al2 155.89(4) 1_555 . -2_566 N
O3 K1 Al2 79.81(11) 1_555 . -4_556 N
O3 K1 Al2 111.55(7) 1_555 . -6_666 N
O3 K1 Al2 111.62(7) 1_555 . -8_566 N
O3 K1 Al2 79.79(11) 1_555 . -10_556 N
O3 K1 Al2 155.80(4) 1_555 . -12_666 N
O3 K1 O3 83.53(20) 3_665 . 5_565 N
O3 K1 O3 134.79(9) 3_665 . -2_566 N
O3 K1 O3 134.73(9) 3_665 . -4_556 N
O3 K1 O3 79.44(27) 3_665 . -6_666 N
O3 K1 Al2 100.18(11) 3_665 . 1_555 N
O3 K1 Al2 24.14(4) 3_665 . 3_665 N
O3 K1 Al2 68.42(6) 3_665 . 5_565 N
O3 K1 Al2 68.43(6) 3_665 . 7_555 N
O3 K1 Al2 24.12(4) 3_665 . 9_665 N
O3 K1 Al2 100.18(11) 3_665 . 11_565 N
O3 K1 Al2 111.59(7) 3_665 . -2_566 N
O3 K1 Al2 155.83(4) 3_665 . -4_556 N
O3 K1 Al2 79.80(11) 3_665 . -6_666 N
O3 K1 Al2 155.86(4) 3_665 . -8_566 N
O3 K1 Al2 111.58(7) 3_665 . -10_556 N
O3 K1 Al2 79.80(11) 3_665 . -12_666 N
O3 K1 O3 79.48(27) 5_565 . -2_566 N
O3 K1 O3 134.79(9) 5_565 . -4_556 N
O3 K1 O3 134.79(9) 5_565 . -6_666 N
O3 K1 Al2 68.42(6) 5_565 . 1_555 N
O3 K1 Al2 100.18(11) 5_565 . 3_665 N
O3 K1 Al2 24.15(4) 5_565 . 5_565 N
O3 K1 Al2 100.17(11) 5_565 . 7_555 N
O3 K1 Al2 68.45(6) 5_565 . 9_665 N
O3 K1 Al2 24.12(4) 5_565 . 11_565 N
O3 K1 Al2 79.84(11) 5_565 . -2_566 N
O3 K1 Al2 111.60(7) 5_565 . -4_556 N
O3 K1 Al2 155.87(4) 5_565 . -6_666 N
O3 K1 Al2 79.83(11) 5_565 . -8_566 N
O3 K1 Al2 155.83(4) 5_565 . -10_556 N
O3 K1 Al2 111.63(7) 5_565 . -12_666 N
O3 K1 O3 83.53(20) -2_566 . -4_556 N
O3 K1 O3 83.53(20) -2_566 . -6_666 N
O3 K1 Al2 111.60(7) -2_566 . 1_555 N
O3 K1 Al2 155.87(4) -2_566 . 3_665 N
O3 K1 Al2 79.84(11) -2_566 . 5_565 N
O3 K1 Al2 155.83(4) -2_566 . 7_555 N
O3 K1 Al2 111.63(7) -2_566 . 9_665 N
O3 K1 Al2 79.83(11) -2_566 . 11_565 N
O3 K1 Al2 24.15(4) -2_566 . -2_566 N
O3 K1 Al2 68.42(6) -2_566 . -4_556 N
O3 K1 Al2 100.18(11) -2_566 . -6_666 N
O3 K1 Al2 24.12(4) -2_566 . -8_566 N
O3 K1 Al2 100.17(11) -2_566 . -10_556 N
O3 K1 Al2 68.45(6) -2_566 . -12_666 N
O3 K1 O3 83.51(20) -4_556 . -6_666 N
O3 K1 Al2 79.81(11) -4_556 . 1_555 N
O3 K1 Al2 111.55(7) -4_556 . 3_665 N
O3 K1 Al2 155.89(4) -4_556 . 5_565 N
O3 K1 Al2 79.79(11) -4_556 . 7_555 N
O3 K1 Al2 155.80(4) -4_556 . 9_665 N
O3 K1 Al2 111.62(7) -4_556 . 11_565 N
O3 K1 Al2 100.20(11) -4_556 . -2_566 N
O3 K1 Al2 24.15(4) -4_556 . -4_556 N
O3 K1 Al2 68.40(6) -4_556 . -6_666 N
O3 K1 Al2 68.45(6) -4_556 . -8_566 N
O3 K1 Al2 24.11(4) -4_556 . -10_556 N
O3 K1 Al2 100.16(11) -4_556 . -12_666 N
O3 K1 Al2 155.83(4) -6_666 . 1_555 N
O3 K1 Al2 79.80(11) -6_666 . 3_665 N
O3 K1 Al2 111.59(7) -6_666 . 5_565 N
O3 K1 Al2 111.58(7) -6_666 . 7_555 N
O3 K1 Al2 79.80(11) -6_666 . 9_665 N
O3 K1 Al2 155.86(4) -6_666 . 11_565 N
O3 K1 Al2 68.42(6) -6_666 . -2_566 N
O3 K1 Al2 100.18(11) -6_666 . -4_556 N
O3 K1 Al2 24.14(4) -6_666 . -6_666 N
O3 K1 Al2 100.18(11) -6_666 . -8_566 N
O3 K1 Al2 68.43(6) -6_666 . -10_556 N
O3 K1 Al2 24.12(4) -6_666 . -12_666 N
Al2 K1 Al2 90.17(6) 1_555 . 3_665 N
Al2 K1 Al2 90.19(6) 1_555 . 5_565 N
Al2 K1 Al2 48.24(9) 1_555 . 7_555 N
Al2 K1 Al2 109.72(8) 1_555 . 9_665 N
Al2 K1 Al2 48.30(8) 1_555 . 11_565 N
Al2 K1 Al2 131.756(25) 1_555 . -2_566 N
Al2 K1 Al2 70.28(8) 1_555 . -4_556 N
Al2 K1 Al2 131.706(25) 1_555 . -6_666 N
Al2 K1 Al2 89.85(9) 1_555 . -8_566 N
Al2 K1 Al2 89.79(8) 1_555 . -10_556 N
Al2 K1 Al2 180.00000(10) 1_555 . -12_666 N
Al2 K1 Al2 90.18(6) 3_665 . 5_565 N
Al2 K1 Al2 48.28(8) 3_665 . 7_555 N
Al2 K1 Al2 48.24(9) 3_665 . 9_665 N
Al2 K1 Al2 109.72(8) 3_665 . 11_565 N
Al2 K1 Al2 131.731(25) 3_665 . -2_566 N
Al2 K1 Al2 131.706(25) 3_665 . -4_556 N
Al2 K1 Al2 70.26(8) 3_665 . -6_666 N
Al2 K1 Al2 180.0 3_665 . -8_566 N
Al2 K1 Al2 89.82(9) 3_665 . -10_556 N
Al2 K1 Al2 89.79(8) 3_665 . -12_666 N
Al2 K1 Al2 109.72(8) 5_565 . 7_555 N
Al2 K1 Al2 48.30(8) 5_565 . 9_665 N
Al2 K1 Al2 48.26(9) 5_565 . 11_565 N
Al2 K1 Al2 70.29(8) 5_565 . -2_566 N
Al2 K1 Al2 131.756(25) 5_565 . -4_556 N
Al2 K1 Al2 131.731(25) 5_565 . -6_666 N
Al2 K1 Al2 89.83(8) 5_565 . -8_566 N
Al2 K1 Al2 180.0 5_565 . -10_556 N
Al2 K1 Al2 89.85(9) 5_565 . -12_666 N
Al2 K1 Al2 90.17(6) 7_555 . 9_665 N
Al2 K1 Al2 90.18(6) 7_555 . 11_565 N
Al2 K1 Al2 180.0 7_555 . -2_566 N
Al2 K1 Al2 89.79(8) 7_555 . -4_556 N
Al2 K1 Al2 89.82(9) 7_555 . -6_666 N
Al2 K1 Al2 131.731(25) 7_555 . -8_566 N
Al2 K1 Al2 70.26(8) 7_555 . -10_556 N
Al2 K1 Al2 131.705(25) 7_555 . -12_666 N
Al2 K1 Al2 90.19(6) 9_665 . 11_565 N
Al2 K1 Al2 89.85(9) 9_665 . -2_566 N
Al2 K1 Al2 180.00000(10) 9_665 . -4_556 N
Al2 K1 Al2 89.79(8) 9_665 . -6_666 N
Al2 K1 Al2 131.756(25) 9_665 . -8_566 N
Al2 K1 Al2 131.705(25) 9_665 . -10_556 N
Al2 K1 Al2 70.28(8) 9_665 . -12_666 N
Al2 K1 Al2 89.83(8) 11_565 . -2_566 N
Al2 K1 Al2 89.85(9) 11_565 . -4_556 N
Al2 K1 Al2 180.0 11_565 . -6_666 N
Al2 K1 Al2 70.29(8) 11_565 . -8_566 N
Al2 K1 Al2 131.731(25) 11_565 . -10_556 N
Al2 K1 Al2 131.756(25) 11_565 . -12_666 N
Al2 K1 Al2 90.19(6) -2_566 . -4_556 N
Al2 K1 Al2 90.18(6) -2_566 . -6_666 N
Al2 K1 Al2 48.26(9) -2_566 . -8_566 N
Al2 K1 Al2 109.72(8) -2_566 . -10_556 N
Al2 K1 Al2 48.30(8) -2_566 . -12_666 N
Al2 K1 Al2 90.17(6) -4_556 . -6_666 N
Al2 K1 Al2 48.30(8) -4_556 . -8_566 N
Al2 K1 Al2 48.24(9) -4_556 . -10_556 N
Al2 K1 Al2 109.72(8) -4_556 . -12_666 N
Al2 K1 Al2 109.72(8) -6_666 . -8_566 N
Al2 K1 Al2 48.28(8) -6_666 . -10_556 N
Al2 K1 Al2 48.24(9) -6_666 . -12_666 N
Al2 K1 Al2 90.18(6) -8_566 . -10_556 N
Al2 K1 Al2 90.19(6) -8_566 . -12_666 N
Al2 K1 Al2 90.17(6) -10_556 . -12_666 N
O4 K3 O4 63.3(9) 1_555 . 8_555 N
O4 K3 O4 107.4(19) 1_555 . -4_555 N
O4 K3 O4 148(5) 1_555 . -11_555 N
O4 K3 O6 54.0(11) 1_555 . 1_555 N
O4 K3 O6 106.3(29) 1_555 . 8_555 N
O4 K3 SI2 27.4(6) 1_555 . 1_555 N
O4 K3 SI2 83.8(17) 1_555 . 8_555 N
O4 K3 SI2 80.6(16) 1_555 . -4_555 N
O4 K3 SI2 128(4) 1_555 . -11_555 N
O4 K3 Al2 27.4(6) 1_555 . 1_555 N
O4 K3 Al2 83.8(17) 1_555 . 8_555 N
O4 K3 Al2 80.6(16) 1_555 . -4_555 N
O4 K3 Al2 128(4) 1_555 . -11_555 N
O4 K3 La3 74.1(24) 1_555 . 1_555 N
O4 K3 O4 148(5) 8_555 . -4_555 N
O4 K3 O4 107.4(19) 8_555 . -11_555 N
O4 K3 O6 106.3(29) 8_555 . 1_555 N
O4 K3 O6 54.0(11) 8_555 . 8_555 N
O4 K3 SI2 83.8(17) 8_555 . 1_555 N
O4 K3 SI2 27.4(6) 8_555 . 8_555 N
O4 K3 SI2 128(4) 8_555 . -4_555 N
O4 K3 SI2 80.6(16) 8_555 . -11_555 N
O4 K3 Al2 83.8(17) 8_555 . 1_555 N
O4 K3 Al2 27.4(6) 8_555 . 8_555 N
O4 K3 Al2 128(4) 8_555 . -4_555 N
O4 K3 Al2 80.6(16) 8_555 . -11_555 N
O4 K3 La3 74.1(24) 8_555 . 1_555 N
O4 K3 O4 63.3(9) -4_555 . -11_555 N
O4 K3 O6 54.0(11) -4_555 . 1_555 N
O4 K3 O6 106.3(29) -4_555 . 8_555 N
O4 K3 SI2 80.6(16) -4_555 . 1_555 N
O4 K3 SI2 128(4) -4_555 . 8_555 N
O4 K3 SI2 27.4(6) -4_555 . -4_555 N
O4 K3 SI2 83.8(17) -4_555 . -11_555 N
O4 K3 Al2 80.6(16) -4_555 . 1_555 N
O4 K3 Al2 128(4) -4_555 . 8_555 N
O4 K3 Al2 27.4(6) -4_555 . -4_555 N
O4 K3 Al2 83.8(17) -4_555 . -11_555 N
O4 K3 La3 74.1(24) -4_555 . 1_555 N
O4 K3 O6 106.3(29) -11_555 . 1_555 N
O4 K3 O6 54.0(11) -11_555 . 8_555 N
O4 K3 SI2 128(4) -11_555 . 1_555 N
O4 K3 SI2 80.6(16) -11_555 . 8_555 N
O4 K3 SI2 83.8(17) -11_555 . -4_555 N
O4 K3 SI2 27.4(6) -11_555 . -11_555 N
O4 K3 Al2 128(4) -11_555 . 1_555 N
O4 K3 Al2 80.6(16) -11_555 . 8_555 N
O4 K3 Al2 83.8(17) -11_555 . -4_555 N
O4 K3 Al2 27.4(6) -11_555 . -11_555 N
O4 K3 La3 74.1(24) -11_555 . 1_555 N
O6 K3 O6 112(4) 1_555 . 8_555 N
O6 K3 SI2 26.7(5) 1_555 . 1_555 N
O6 K3 SI2 110(4) 1_555 . 8_555 N
O6 K3 SI2 26.7(5) 1_555 . -4_555 N
O6 K3 SI2 110(4) 1_555 . -11_555 N
O6 K3 Al2 26.7(5) 1_555 . 1_555 N
O6 K3 Al2 110(4) 1_555 . 8_555 N
O6 K3 Al2 26.7(5) 1_555 . -4_555 N
O6 K3 Al2 110(4) 1_555 . -11_555 N
O6 K3 La3 55.8(22) 1_555 . 1_555 N
O6 K3 SI2 110(4) 8_555 . 1_555 N
O6 K3 SI2 26.7(5) 8_555 . 8_555 N
O6 K3 SI2 110(4) 8_555 . -4_555 N
O6 K3 SI2 26.7(5) 8_555 . -11_555 N
O6 K3 Al2 110(4) 8_555 . 1_555 N
O6 K3 Al2 26.7(5) 8_555 . 8_555 N
O6 K3 Al2 110(4) 8_555 . -4_555 N
O6 K3 Al2 26.7(5) 8_555 . -11_555 N
O6 K3 La3 55.8(22) 8_555 . 1_555 N
SI2 K3 SI2 96.0(24) 1_555 . 8_555 N
SI2 K3 SI2 53.5(11) 1_555 . -4_555 N
SI2 K3 SI2 121(4) 1_555 . -11_555 N
SI2 K3 Al2 0.0 1_555 . 1_555 N
SI2 K3 Al2 96.0(24) 1_555 . 8_555 N
SI2 K3 Al2 53.5(11) 1_555 . -4_555 N
SI2 K3 Al2 121(4) 1_555 . -11_555 N
SI2 K3 La3 60.3(19) 1_555 . 1_555 N
SI2 K3 SI2 121(4) 8_555 . -4_555 N
SI2 K3 SI2 53.5(11) 8_555 . -11_555 N
SI2 K3 Al2 96.0(24) 8_555 . 1_555 N
SI2 K3 Al2 0.0 8_555 . 8_555 N
SI2 K3 Al2 121(4) 8_555 . -4_555 N
SI2 K3 Al2 53.5(11) 8_555 . -11_555 N
SI2 K3 La3 60.3(19) 8_555 . 1_555 N
SI2 K3 SI2 96.0(24) -4_555 . -11_555 N
SI2 K3 Al2 53.5(11) -4_555 . 1_555 N
SI2 K3 Al2 121(4) -4_555 . 8_555 N
SI2 K3 Al2 0.0 -4_555 . -4_555 N
SI2 K3 Al2 96.0(24) -4_555 . -11_555 N
SI2 K3 La3 60.3(19) -4_555 . 1_555 N
SI2 K3 Al2 121(4) -11_555 . 1_555 N
SI2 K3 Al2 53.5(11) -11_555 . 8_555 N
SI2 K3 Al2 96.0(24) -11_555 . -4_555 N
SI2 K3 Al2 0.0 -11_555 . -11_555 N
SI2 K3 La3 60.3(19) -11_555 . 1_555 N
Al2 K3 Al2 96.0(24) 1_555 . 8_555 N
Al2 K3 Al2 53.5(11) 1_555 . -4_555 N
Al2 K3 Al2 121(4) 1_555 . -11_555 N
Al2 K3 La3 60.3(19) 1_555 . 1_555 N
Al2 K3 Al2 121(4) 8_555 . -4_555 N
Al2 K3 Al2 53.5(11) 8_555 . -11_555 N
Al2 K3 La3 60.3(19) 8_555 . 1_555 N
Al2 K3 Al2 96.0(24) -4_555 . -11_555 N
Al2 K3 La3 60.3(19) -4_555 . 1_555 N
Al2 K3 La3 60.3(19) -11_555 . 1_555 N
O4 K2 O4 131.49(15) 1_555 . 4_565 N
O4 K2 O4 59.27(17) 1_555 . 8_555 N
O4 K2 O4 99.99(17) 1_555 . 11_565 N
O4 K2 O4 180.0 1_555 . -1_566 N
O4 K2 O4 48.51(15) 1_555 . -4_556 N
O4 K2 O4 120.73(17) 1_555 . -8_566 N
O4 K2 O4 80.01(17) 1_555 . -11_556 N
O4 K2 O5 50.07(9) 1_555 . 3_665 N
O4 K2 O5 98.69(11) 1_555 . 6_455 N
O4 K2 O5 129.93(9) 1_555 . -3_456 N
O4 K2 O5 81.31(11) 1_555 . -6_666 N
O4 K2 Al1 26.04(8) 1_555 . 1_555 N
O4 K2 Al1 153.96(8) 1_555 . 4_565 N
O4 K2 Al1 59.27(10) 1_555 . 8_555 N
O4 K2 Al1 120.73(10) 1_555 . 11_565 N
O4 K2 Al2 25.46(10) 1_555 . 1_555 N
O4 K2 Al2 115.01(8) 1_555 . 4_565 N
O4 K2 Al2 77.68(8) 1_555 . 8_555 N
O4 K2 Al2 74.53(10) 1_555 . 11_565 N
O4 K2 Al2 154.54(10) 1_555 . -1_566 N
O4 K2 Al2 64.99(8) 1_555 . -4_556 N
O4 K2 Al2 102.32(8) 1_555 . -8_566 N
O4 K2 Al2 105.47(10) 1_555 . -11_556 N
O4 K2 O4 99.99(17) 4_565 . 8_555 N
O4 K2 O4 59.27(17) 4_565 . 11_565 N
O4 K2 O4 48.51(15) 4_565 . -1_566 N
O4 K2 O4 180.0 4_565 . -4_556 N
O4 K2 O4 80.01(17) 4_565 . -8_566 N
O4 K2 O4 120.73(17) 4_565 . -11_556 N
O4 K2 O5 98.69(11) 4_565 . 3_665 N
O4 K2 O5 50.07(9) 4_565 . 6_455 N
O4 K2 O5 81.31(11) 4_565 . -3_456 N
O4 K2 O5 129.93(9) 4_565 . -6_666 N
O4 K2 Al1 153.96(8) 4_565 . 1_555 N
O4 K2 Al1 26.04(8) 4_565 . 4_565 N
O4 K2 Al1 120.73(10) 4_565 . 8_555 N
O4 K2 Al1 59.27(10) 4_565 . 11_565 N
O4 K2 Al2 115.01(8) 4_565 . 1_555 N
O4 K2 Al2 25.46(10) 4_565 . 4_565 N
O4 K2 Al2 74.53(10) 4_565 . 8_555 N
O4 K2 Al2 77.68(8) 4_565 . 11_565 N
O4 K2 Al2 64.99(8) 4_565 . -1_566 N
O4 K2 Al2 154.54(10) 4_565 . -4_556 N
O4 K2 Al2 105.47(10) 4_565 . -8_566 N
O4 K2 Al2 102.32(8) 4_565 . -11_556 N
O4 K2 O4 131.49(15) 8_555 . 11_565 N
O4 K2 O4 120.73(17) 8_555 . -1_566 N
O4 K2 O4 80.01(17) 8_555 . -4_556 N
O4 K2 O4 180.0 8_555 . -8_566 N
O4 K2 O4 48.51(15) 8_555 . -11_556 N
O4 K2 O5 98.70(11) 8_555 . 3_665 N
O4 K2 O5 50.05(9) 8_555 . 6_455 N
O4 K2 O5 81.30(11) 8_555 . -3_456 N
O4 K2 O5 129.95(9) 8_555 . -6_666 N
O4 K2 Al1 59.27(10) 8_555 . 1_555 N
O4 K2 Al1 120.73(10) 8_555 . 4_565 N
O4 K2 Al1 26.04(8) 8_555 . 8_555 N
O4 K2 Al1 153.96(8) 8_555 . 11_565 N
O4 K2 Al2 77.68(8) 8_555 . 1_555 N
O4 K2 Al2 74.53(10) 8_555 . 4_565 N
O4 K2 Al2 25.46(10) 8_555 . 8_555 N
O4 K2 Al2 115.01(8) 8_555 . 11_565 N
O4 K2 Al2 102.32(8) 8_555 . -1_566 N
O4 K2 Al2 105.47(10) 8_555 . -4_556 N
O4 K2 Al2 154.54(10) 8_555 . -8_566 N
O4 K2 Al2 64.99(8) 8_555 . -11_556 N
O4 K2 O4 80.01(17) 11_565 . -1_566 N
O4 K2 O4 120.73(17) 11_565 . -4_556 N
O4 K2 O4 48.51(15) 11_565 . -8_566 N
O4 K2 O4 180.0 11_565 . -11_556 N
O4 K2 O5 50.05(9) 11_565 . 3_665 N
O4 K2 O5 98.70(11) 11_565 . 6_455 N
O4 K2 O5 129.95(9) 11_565 . -3_456 N
O4 K2 O5 81.30(11) 11_565 . -6_666 N
O4 K2 Al1 120.73(10) 11_565 . 1_555 N
O4 K2 Al1 59.27(10) 11_565 . 4_565 N
O4 K2 Al1 153.96(8) 11_565 . 8_555 N
O4 K2 Al1 26.04(8) 11_565 . 11_565 N
O4 K2 Al2 74.53(10) 11_565 . 1_555 N
O4 K2 Al2 77.68(8) 11_565 . 4_565 N
O4 K2 Al2 115.01(8) 11_565 . 8_555 N
O4 K2 Al2 25.46(10) 11_565 . 11_565 N
O4 K2 Al2 105.47(10) 11_565 . -1_566 N
O4 K2 Al2 102.32(8) 11_565 . -4_556 N
O4 K2 Al2 64.99(8) 11_565 . -8_566 N
O4 K2 Al2 154.54(10) 11_565 . -11_556 N
O4 K2 O4 131.49(15) -1_566 . -4_556 N
O4 K2 O4 59.27(17) -1_566 . -8_566 N
O4 K2 O4 99.99(17) -1_566 . -11_556 N
O4 K2 O5 129.93(9) -1_566 . 3_665 N
O4 K2 O5 81.31(11) -1_566 . 6_455 N
O4 K2 O5 50.07(9) -1_566 . -3_456 N
O4 K2 O5 98.69(11) -1_566 . -6_666 N
O4 K2 Al1 153.96(8) -1_566 . 1_555 N
O4 K2 Al1 26.04(8) -1_566 . 4_565 N
O4 K2 Al1 120.73(10) -1_566 . 8_555 N
O4 K2 Al1 59.27(10) -1_566 . 11_565 N
O4 K2 Al2 154.54(10) -1_566 . 1_555 N
O4 K2 Al2 64.99(8) -1_566 . 4_565 N
O4 K2 Al2 102.32(8) -1_566 . 8_555 N
O4 K2 Al2 105.47(10) -1_566 . 11_565 N
O4 K2 Al2 25.46(10) -1_566 . -1_566 N
O4 K2 Al2 115.01(8) -1_566 . -4_556 N
O4 K2 Al2 77.68(8) -1_566 . -8_566 N
O4 K2 Al2 74.53(10) -1_566 . -11_556 N
O4 K2 O4 99.99(17) -4_556 . -8_566 N
O4 K2 O4 59.27(17) -4_556 . -11_556 N
O4 K2 O5 81.31(11) -4_556 . 3_665 N
O4 K2 O5 129.93(9) -4_556 . 6_455 N
O4 K2 O5 98.69(11) -4_556 . -3_456 N
O4 K2 O5 50.07(9) -4_556 . -6_666 N
O4 K2 Al1 26.04(8) -4_556 . 1_555 N
O4 K2 Al1 153.96(8) -4_556 . 4_565 N
O4 K2 Al1 59.27(10) -4_556 . 8_555 N
O4 K2 Al1 120.73(10) -4_556 . 11_565 N
O4 K2 Al2 64.99(8) -4_556 . 1_555 N
O4 K2 Al2 154.54(10) -4_556 . 4_565 N
O4 K2 Al2 105.47(10) -4_556 . 8_555 N
O4 K2 Al2 102.32(8) -4_556 . 11_565 N
O4 K2 Al2 115.01(8) -4_556 . -1_566 N
O4 K2 Al2 25.46(10) -4_556 . -4_556 N
O4 K2 Al2 74.53(10) -4_556 . -8_566 N
O4 K2 Al2 77.68(8) -4_556 . -11_556 N
O4 K2 O4 131.49(15) -8_566 . -11_556 N
O4 K2 O5 81.30(11) -8_566 . 3_665 N
O4 K2 O5 129.95(9) -8_566 . 6_455 N
O4 K2 O5 98.70(11) -8_566 . -3_456 N
O4 K2 O5 50.05(9) -8_566 . -6_666 N
O4 K2 Al1 120.73(10) -8_566 . 1_555 N
O4 K2 Al1 59.27(10) -8_566 . 4_565 N
O4 K2 Al1 153.96(8) -8_566 . 8_555 N
O4 K2 Al1 26.04(8) -8_566 . 11_565 N
O4 K2 Al2 102.32(8) -8_566 . 1_555 N
O4 K2 Al2 105.47(10) -8_566 . 4_565 N
O4 K2 Al2 154.54(10) -8_566 . 8_555 N
O4 K2 Al2 64.99(8) -8_566 . 11_565 N
O4 K2 Al2 77.68(8) -8_566 . -1_566 N
O4 K2 Al2 74.53(10) -8_566 . -4_556 N
O4 K2 Al2 25.46(10) -8_566 . -8_566 N
O4 K2 Al2 115.01(8) -8_566 . -11_556 N
O4 K2 O5 129.95(9) -11_556 . 3_665 N
O4 K2 O5 81.30(11) -11_556 . 6_455 N
O4 K2 O5 50.05(9) -11_556 . -3_456 N
O4 K2 O5 98.70(11) -11_556 . -6_666 N
O4 K2 Al1 59.27(10) -11_556 . 1_555 N
O4 K2 Al1 120.73(10) -11_556 . 4_565 N
O4 K2 Al1 26.04(8) -11_556 . 8_555 N
O4 K2 Al1 153.96(8) -11_556 . 11_565 N
O4 K2 Al2 105.47(10) -11_556 . 1_555 N
O4 K2 Al2 102.32(8) -11_556 . 4_565 N
O4 K2 Al2 64.99(8) -11_556 . 8_555 N
O4 K2 Al2 154.54(10) -11_556 . 11_565 N
O4 K2 Al2 74.53(10) -11_556 . -1_566 N
O4 K2 Al2 77.68(8) -11_556 . -4_556 N
O4 K2 Al2 115.01(8) -11_556 . -8_566 N
O4 K2 Al2 25.46(10) -11_556 . -11_556 N
O5 K2 O5 106.64(28) 3_665 . 6_455 N
O5 K2 O5 180.0 3_665 . -3_456 N
O5 K2 O5 73.36(28) 3_665 . -6_666 N
O5 K2 Al1 71.70(6) 3_665 . 1_555 N
O5 K2 Al1 108.30(6) 3_665 . 4_565 N
O5 K2 Al1 108.32(6) 3_665 . 8_555 N
O5 K2 Al1 71.68(6) 3_665 . 11_565 N
O5 K2 Al2 24.75(5) 3_665 . 1_555 N
O5 K2 Al2 102.13(12) 3_665 . 4_565 N
O5 K2 Al2 102.13(12) 3_665 . 8_555 N
O5 K2 Al2 24.73(5) 3_665 . 11_565 N
O5 K2 Al2 155.25(5) 3_665 . -1_566 N
O5 K2 Al2 77.87(12) 3_665 . -4_556 N
O5 K2 Al2 77.87(12) 3_665 . -8_566 N
O5 K2 Al2 155.27(5) 3_665 . -11_556 N
O5 K2 O5 73.36(28) 6_455 . -3_456 N
O5 K2 O5 180.0 6_455 . -6_666 N
O5 K2 Al1 108.30(6) 6_455 . 1_555 N
O5 K2 Al1 71.70(6) 6_455 . 4_565 N
O5 K2 Al1 71.68(6) 6_455 . 8_555 N
O5 K2 Al1 108.32(6) 6_455 . 11_565 N
O5 K2 Al2 102.13(12) 6_455 . 1_555 N
O5 K2 Al2 24.75(5) 6_455 . 4_565 N
O5 K2 Al2 24.73(5) 6_455 . 8_555 N
O5 K2 Al2 102.13(12) 6_455 . 11_565 N
O5 K2 Al2 77.87(12) 6_455 . -1_566 N
O5 K2 Al2 155.25(5) 6_455 . -4_556 N
O5 K2 Al2 155.27(5) 6_455 . -8_566 N
O5 K2 Al2 77.87(12) 6_455 . -11_556 N
O5 K2 O5 106.64(28) -3_456 . -6_666 N
O5 K2 Al1 108.30(6) -3_456 . 1_555 N
O5 K2 Al1 71.70(6) -3_456 . 4_565 N
O5 K2 Al1 71.68(6) -3_456 . 8_555 N
O5 K2 Al1 108.32(6) -3_456 . 11_565 N
O5 K2 Al2 155.25(5) -3_456 . 1_555 N
O5 K2 Al2 77.87(12) -3_456 . 4_565 N
O5 K2 Al2 77.87(12) -3_456 . 8_555 N
O5 K2 Al2 155.27(5) -3_456 . 11_565 N
O5 K2 Al2 24.75(5) -3_456 . -1_566 N
O5 K2 Al2 102.13(12) -3_456 . -4_556 N
O5 K2 Al2 102.13(12) -3_456 . -8_566 N
O5 K2 Al2 24.73(5) -3_456 . -11_556 N
O5 K2 Al1 71.70(6) -6_666 . 1_555 N
O5 K2 Al1 108.30(6) -6_666 . 4_565 N
O5 K2 Al1 108.32(6) -6_666 . 8_555 N
O5 K2 Al1 71.68(6) -6_666 . 11_565 N
O5 K2 Al2 77.87(12) -6_666 . 1_555 N
O5 K2 Al2 155.25(5) -6_666 . 4_565 N
O5 K2 Al2 155.27(5) -6_666 . 8_555 N
O5 K2 Al2 77.87(12) -6_666 . 11_565 N
O5 K2 Al2 102.13(12) -6_666 . -1_566 N
O5 K2 Al2 24.75(5) -6_666 . -4_556 N
O5 K2 Al2 24.73(5) -6_666 . -8_566 N
O5 K2 Al2 102.13(12) -6_666 . -11_556 N
Al1 K2 Al1 180.0 1_555 . 4_565 N
Al1 K2 Al1 46.13(11) 1_555 . 8_555 N
Al1 K2 Al1 133.87(11) 1_555 . 11_565 N
Al1 K2 Al2 49.06(5) 1_555 . 1_555 N
Al1 K2 Al2 130.94(5) 1_555 . 4_565 N
Al1 K2 Al2 83.75(6) 1_555 . 8_555 N
Al1 K2 Al2 96.25(6) 1_555 . 11_565 N
Al1 K2 Al2 130.94(5) 1_555 . -1_566 N
Al1 K2 Al2 49.06(5) 1_555 . -4_556 N
Al1 K2 Al2 96.25(6) 1_555 . -8_566 N
Al1 K2 Al2 83.75(6) 1_555 . -11_556 N
Al1 K2 Al1 133.87(11) 4_565 . 8_555 N
Al1 K2 Al1 46.13(11) 4_565 . 11_565 N
Al1 K2 Al2 130.94(5) 4_565 . 1_555 N
Al1 K2 Al2 49.06(5) 4_565 . 4_565 N
Al1 K2 Al2 96.25(6) 4_565 . 8_555 N
Al1 K2 Al2 83.75(6) 4_565 . 11_565 N
Al1 K2 Al2 49.06(5) 4_565 . -1_566 N
Al1 K2 Al2 130.94(5) 4_565 . -4_556 N
Al1 K2 Al2 83.75(6) 4_565 . -8_566 N
Al1 K2 Al2 96.25(6) 4_565 . -11_556 N
Al1 K2 Al1 180.0 8_555 . 11_565 N
Al1 K2 Al2 83.75(6) 8_555 . 1_555 N
Al1 K2 Al2 96.25(6) 8_555 . 4_565 N
Al1 K2 Al2 49.06(5) 8_555 . 8_555 N
Al1 K2 Al2 130.94(5) 8_555 . 11_565 N
Al1 K2 Al2 96.25(6) 8_555 . -1_566 N
Al1 K2 Al2 83.75(6) 8_555 . -4_556 N
Al1 K2 Al2 130.94(5) 8_555 . -8_566 N
Al1 K2 Al2 49.06(5) 8_555 . -11_556 N
Al1 K2 Al2 96.25(6) 11_565 . 1_555 N
Al1 K2 Al2 83.75(6) 11_565 . 4_565 N
Al1 K2 Al2 130.94(5) 11_565 . 8_555 N
Al1 K2 Al2 49.06(5) 11_565 . 11_565 N
Al1 K2 Al2 83.75(6) 11_565 . -1_566 N
Al1 K2 Al2 96.25(6) 11_565 . -4_556 N
Al1 K2 Al2 49.06(5) 11_565 . -8_566 N
Al1 K2 Al2 130.94(5) 11_565 . -11_556 N
Al2 K2 Al2 108.49(8) 1_555 . 4_565 N
Al2 K2 Al2 88.41(9) 1_555 . 8_555 N
Al2 K2 Al2 49.07(9) 1_555 . 11_565 N
Al2 K2 Al2 180.0 1_555 . -1_566 N
Al2 K2 Al2 71.51(8) 1_555 . -4_556 N
Al2 K2 Al2 91.59(9) 1_555 . -8_566 N
Al2 K2 Al2 130.93(9) 1_555 . -11_556 N
Al2 K2 Al2 49.07(9) 4_565 . 8_555 N
Al2 K2 Al2 88.41(9) 4_565 . 11_565 N
Al2 K2 Al2 71.51(8) 4_565 . -1_566 N
Al2 K2 Al2 180.0 4_565 . -4_556 N
Al2 K2 Al2 130.93(9) 4_565 . -8_566 N
Al2 K2 Al2 91.59(9) 4_565 . -11_556 N
Al2 K2 Al2 108.49(8) 8_555 . 11_565 N
Al2 K2 Al2 91.59(9) 8_555 . -1_566 N
Al2 K2 Al2 130.93(9) 8_555 . -4_556 N
Al2 K2 Al2 180.0 8_555 . -8_566 N
Al2 K2 Al2 71.51(8) 8_555 . -11_556 N
Al2 K2 Al2 130.93(9) 11_565 . -1_566 N
Al2 K2 Al2 91.59(9) 11_565 . -4_556 N
Al2 K2 Al2 71.51(8) 11_565 . -8_566 N
Al2 K2 Al2 180.0 11_565 . -11_556 N
Al2 K2 Al2 108.49(8) -1_566 . -4_556 N
Al2 K2 Al2 88.41(9) -1_566 . -8_566 N
Al2 K2 Al2 49.07(9) -1_566 . -11_556 N
Al2 K2 Al2 49.07(9) -4_556 . -8_566 N
Al2 K2 Al2 88.41(9) -4_556 . -11_556 N
Al2 K2 Al2 108.49(8) -8_566 . -11_556 N
O6 La3 O6 113(7) 1_555 . 8_555 N
O6 La3 K3 123(4) 1_555 . 1_555 N
O6 La3 K3 123(4) 8_555 . 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                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_measurement_device_type  STOE
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

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

# 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     ?

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

_diffrn_radiation_monochromator  ?

# 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
O 72.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
Si 27.0 0.000 0.000 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100
81.6937 1.14070 International_Tables_Vol_C
Al 9.0 0.000 0.000 6.42020 3.03870 1.90020 0.74260 1.59360 31.5472 1.96460
85.0886 1.11510 International_Tables_Vol_C
K 5.721 0.000 0.000 8.21860 12.7949 7.43980 0.77480 1.05190 213.187 0.86590
41.6841 1.42280 International_Tables_Vol_C
La 1.071 0.000 0.000 20.5780 2.94817 19.5990 0.24448 11.3727 18.7726 3.28719
133.124 2.14678 International_Tables_Vol_C
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_wavelength     1.54056
_diffrn_radiation_type           'Cu K\a'
_pd_proc_ls_prof_R_factor        0.0374
_pd_proc_ls_prof_wR_factor       0.0501
_pd_proc_ls_prof_wR_expected     0.0358
_refine_ls_R_Fsqd_factor         0.04291

_pd_proc_ls_background_function  
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    506.616     2:   -222.208     3:    68.6498     4:    71.1112    
      5:   -31.2215     6:   -32.7739     7:    30.7990     8:    23.6410    
      9:   -67.3701    10:    63.7217    11:   -25.1805    12:    2.21492    
     13:   0.428961    14:    5.49278    15:   -6.31239    16:   -6.46726    
     17:    29.2128    18:   -38.9676    19:    31.6124    20:   -17.3251    
     21:    6.80691    22:   -1.38618    23:   0.517433    24:    5.92563    
     25:   -17.0336    26:    21.6278    27:   -23.6408    28:    18.6507    
     29:   -14.3920    30:    5.14987    31:   -7.68507    32:    2.50973    
     33:    1.25980    34:   -6.81327    35:    6.08903    36:   -5.78547    
;

_exptl_absorpt_process_details   
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_T_max  1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min   1.00000
_gsas_exptl_extinct_corr_T_max   1.00000

_pd_proc_ls_profile_function     
;
 CW Profile function number 3 with  19 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.
 #1(GU)   =   43.101 #2(GV)   =  -16.472 #3(GW)   =   27.094
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =    0.000
 #7(S/L)  =   0.0204 #8(H/L)  =   0.0272
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.066 #15(L22) =    0.017 #16(L33) =    0.208
 #17(L12) =    0.023 #18(L13) =   -0.012 #19(L23) =    0.054
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_info_datetime           2019-07-02T10:50:57
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        3.0
_pd_meas_2theta_range_max        69.99
_pd_meas_2theta_range_inc        0.01
_pd_proc_2theta_range_min        3.02444
_pd_proc_2theta_range_max        70.01443
_pd_proc_2theta_range_inc        0.01

loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
681.0 0.001468 600.83759 600.83759
650.0 0.001538 610.12866 610.12866
663.0 0.001508 618.83679 618.83679
651.0 0.001536 626.97614 626.97614
651.0 0.001536 634.56091 634.56091
688.0 0.001453 641.60571 641.60571
661.0 0.001513 648.12579 648.12579
659.0 0.001517 654.13593 654.13593
655.0 0.001527 659.65167 659.65167
653.0 0.001531 664.68817 664.68817
657.0 0.001522 669.26099 669.26099
696.0 0.001437 673.38599 673.38599
639.0 0.001565 677.07843 677.07843
679.0 0.001473 680.35437 680.35437
696.0 0.001437 683.22925 683.22925
671.0 0.001490 685.71881 685.71881
658.0 0.001520 687.83856 687.83856
661.0 0.001513 689.60419 689.60419
650.0 0.001538 691.03119 691.03119
659.0 0.001517 692.13477 692.13477
628.0 0.001592 692.93030 692.93030
679.0 0.001473 693.43286 693.43286
671.0 0.001490 693.65741 693.65741
687.0 0.001456 693.61877 693.61877
655.0 0.001527 693.33154 693.33154
614.0 0.001629 692.81000 692.81000
648.0 0.001543 692.06860 692.06860
589.0 0.001698 691.12109 691.12109
646.0 0.001548 689.98145 689.98145
669.0 0.001495 688.66302 688.66302
652.0 0.001534 687.17926 687.17926
700.0 0.001429 685.54309 685.54309
669.0 0.001495 683.76740 683.76740
663.0 0.001508 681.86456 681.86456
657.0 0.001522 679.84698 679.84698
654.0 0.001529 677.72638 677.72638
672.0 0.001488 675.51453 675.51453
648.0 0.001543 673.22308 673.22308
669.0 0.001495 670.86273 670.86273
664.0 0.001506 668.44452 668.44452
659.0 0.001517 665.97900 665.97900
656.0 0.001524 663.47626 663.47626
669.0 0.001495 660.94629 660.94629
646.0 0.001548 658.39862 658.39862
666.0 0.001502 655.84265 655.84265
663.0 0.001508 653.28741 653.28741
651.0 0.001536 650.74152 650.74152
645.0 0.001550 648.21338 648.21338
643.0 0.001555 645.71124 645.71124
639.0 0.001565 643.24274 643.24274
636.0 0.001572 640.81555 640.81555
686.0 0.001458 638.43665 638.43665
643.0 0.001555 636.11310 636.11310
649.0 0.001541 633.85156 633.85156
655.0 0.001527 631.65833 631.65833
646.0 0.001548 629.53937 629.53937
680.0 0.001471 627.50043 627.50043
668.0 0.001497 625.54706 625.54706
662.0 0.001511 623.68445 623.68445
670.0 0.001493 621.91742 621.91742
663.0 0.001508 620.25073 620.25073
669.0 0.001495 618.68860 618.68860
685.0 0.001460 617.23535 617.23535
640.0 0.001563 615.89459 615.89459
617.0 0.001621 614.67004 614.67004
681.0 0.001468 613.56506 613.56506
644.0 0.001553 612.58264 612.58264
618.0 0.001618 611.72565 611.72565
615.0 0.001626 610.99677 610.99677
620.0 0.001613 610.39819 610.39819
637.0 0.001570 609.93225 609.93225
653.0 0.001531 609.60077 609.60077
660.0 0.001515 609.40533 609.40533
672.0 0.001488 609.34760 609.34760
627.0 0.001595 609.42871 609.42871
660.0 0.001515 609.64978 609.64978
646.0 0.001548 610.01160 610.01160
640.0 0.001563 610.51495 610.51495
638.0 0.001567 611.16010 611.16010
637.0 0.001570 611.94751 611.94751
657.0 0.001522 612.87720 612.87720
646.0 0.001548 613.94916 613.94916
649.0 0.001541 615.16302 615.16302
682.0 0.001466 616.51862 616.51862
663.0 0.001508 618.01501 618.01501
680.0 0.001471 619.65173 619.65173
646.0 0.001548 621.42792 621.42792
637.0 0.001570 623.34235 623.34235
645.0 0.001550 625.39423 625.39423
635.0 0.001575 627.58197 627.58197
643.0 0.001555 629.90411 629.90411
679.0 0.001473 632.35907 632.35907
693.0 0.001443 634.94550 634.94550
679.0 0.001473 637.66125 637.66125
642.0 0.001558 640.50464 640.50464
634.0 0.001577 643.47363 643.47363
676.0 0.001479 646.56586 646.56586
671.0 0.001490 649.77954 649.77954
681.0 0.001468 653.11206 653.11206
682.0 0.001466 656.56110 656.56110
684.0 0.001462 660.12427 660.12427
649.0 0.001541 663.79907 663.79907
694.0 0.001441 667.58252 667.58252
730.0 0.001370 671.47235 671.47235
698.0 0.001433 675.46533 675.46533
649.0 0.001541 679.55920 679.55920
695.0 0.001439 683.75055 683.75055
685.0 0.001460 688.03680 688.03680
666.0 0.001502 692.41473 692.41473
677.0 0.001477 696.88159 696.88159
655.0 0.001527 701.43378 701.43378
692.0 0.001445 706.06879 706.06879
708.0 0.001412 710.78290 710.78290
712.0 0.001404 715.57336 715.57336
673.0 0.001486 720.43658 720.43658
679.0 0.001473 725.36969 725.36969
674.0 0.001484 730.36914 730.36914
728.0 0.001374 735.43176 735.43176
705.0 0.001418 740.55414 740.55414
763.0 0.001311 745.73334 745.73334
688.0 0.001453 750.96533 750.96533
643.0 0.001555 756.24756 756.24756
708.0 0.001412 761.57593 761.57593
671.0 0.001490 766.94800 766.94800
697.0 0.001435 772.35950 772.35950
728.0 0.001374 777.80780 777.80780
727.0 0.001376 783.28937 783.28937
698.0 0.001433 788.80054 788.80054
690.0 0.001449 794.33844 794.33844
698.0 0.001433 799.89954 799.89954
739.0 0.001353 805.48090 805.48090
719.0 0.001391 811.07861 811.07861
770.0 0.001299 816.69037 816.69037
736.0 0.001359 822.31201 822.31201
686.0 0.001458 827.94116 827.94116
731.0 0.001368 833.57397 833.57397
713.0 0.001403 839.20789 839.20789
749.0 0.001335 844.83942 844.83942
735.0 0.001361 850.46588 850.46588
702.0 0.001425 856.08362 856.08362
763.0 0.001311 861.69037 861.69037
755.0 0.001325 867.28247 867.28247
784.0 0.001276 872.85779 872.85779
782.0 0.001279 878.41260 878.41260
793.0 0.001261 883.94476 883.94476
798.0 0.001253 889.45087 889.45087
825.0 0.001212 894.92883 894.92883
818.0 0.001222 900.37531 900.37531
833.0 0.001200 905.78809 905.78809
820.0 0.001220 911.16406 911.16406
801.0 0.001248 916.50140 916.50140
802.0 0.001247 921.79700 921.79700
884.0 0.001131 927.04846 927.04846
877.0 0.001140 932.25354 932.25354
885.0 0.001130 937.40948 937.40948
857.0 0.001167 942.51459 942.51459
880.0 0.001136 947.56610 947.56610
908.0 0.001101 952.56207 952.56207
936.0 0.001068 957.50012 957.50012
906.0 0.001104 962.37836 962.37836
932.0 0.001073 967.19446 967.19446
904.0 0.001106 971.94678 971.94678
958.0 0.001044 976.63300 976.63300
1086.0 0.000921 981.25171 981.25171
1011.0 0.000989 985.80066 985.80066
1032.0 0.000969 990.27820 990.27820
1079.0 0.000927 994.68268 994.68268
1099.0 0.000910 999.01251 999.01251
1133.0 0.000883 1003.26569 1003.26569
1138.0 0.000879 1007.44128 1007.44128
1177.0 0.000850 1011.53729 1011.53729
1235.0 0.000810 1015.55261 1015.55261
1168.0 0.000856 1019.48560 1019.48560
1250.0 0.000800 1023.33514 1023.33514
1331.0 0.000751 1027.09985 1027.09985
1337.0 0.000748 1030.77869 1030.77869
1347.0 0.000742 1034.37048 1034.37048
1465.0 0.000683 1037.87378 1037.87378
1498.0 0.000668 1041.28796 1041.28796
1518.0 0.000659 1044.61182 1044.61182
1547.0 0.000646 1047.84460 1047.84460
1619.0 0.000618 1050.98523 1221.99487
1641.0 0.000609 1054.03296 1263.47363
1677.0 0.000596 1056.98706 1312.85510
1793.0 0.000558 1059.84692 1370.66211
1762.0 0.000568 1062.61169 1437.17334
1891.0 0.000529 1065.28088 1512.41223
1928.0 0.000519 1067.85388 1596.16174
1969.0 0.000508 1070.33044 1688.00818
2125.0 0.000471 1072.70959 1787.40039
2142.0 0.000467 1074.99158 1893.71289
2248.0 0.000445 1077.17542 2006.30823
2261.0 0.000442 1079.26123 2124.59058
2321.0 0.000431 1081.24854 2248.04199
2474.0 0.000404 1083.13745 2376.24487
2572.0 0.000389 1084.92749 2508.89185
2654.0 0.000377 1086.61865 2645.78345
2759.0 0.000362 1088.21094 2786.81592
2845.0 0.000351 1089.70435 2931.97217
3018.0 0.0003313 1091.09888 3081.29639
3072.0 0.0003255 1092.39441 3234.89307
3210.0 0.0003115 1093.59155 3392.90649
3286.0 0.0003043 1094.68994 3555.51123
3441.0 0.0002906 1095.69006 3722.92017
3594.0 0.0002782 1096.59216 3895.35864
3851.0 0.0002597 1097.39636 4073.08081
4090.0 0.0002445 1098.10327 4256.36230
4223.0 0.0002368 1098.71301 4445.50391
4140.0 0.0002415 1099.22595 4640.82666
4420.0 0.0002262 1099.64282 4842.67969
4798.0 0.0002084 1099.96399 5051.44385
4766.0 0.0002098 1100.18982 5267.52832
5107.0 0.0001958 1100.32104 5491.38037
5317.0 0.0001881 1100.35803 5723.48389
5474.0 0.0001827 1100.30164 5964.37109
5685.0 0.0001759 1100.15247 6214.62207
6091.0 0.0001642 1099.91125 6474.86963
6284.0 0.0001591 1099.57849 6745.82080
6441.0 0.0001553 1099.15515 7028.23340
6770.0 0.0001477 1098.64197 7322.96729
7042.0 0.0001420 1098.03967 7630.96680
7396.0 0.0001352 1097.34924 7953.28809
7774.0 0.0001286 1096.57141 8291.10449
8048.0 0.0001243 1095.70715 8645.73926
8578.0 0.0001166 1094.75732 9018.68359
8919.0 0.0001121 1093.72290 9411.63574
9441.0 0.0001059 1092.60474 9826.52441
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455.0 0.002198 377.35620 460.28799
423.0 0.002364 377.06088 457.56473
418.0 0.002392 376.76266 454.11502
444.0 0.002252 376.46219 449.97992
458.0 0.002183 376.15991 445.27020
438.0 0.002283 375.85648 440.14188
439.0 0.002278 375.55188 434.76617
411.0 0.002433 375.24686 429.30661
446.0 0.002242 374.94214 423.90430
427.0 0.002342 374.63779 418.67252
412.0 0.002427 374.33450 413.69791
426.0 0.002347 374.03290 409.04309
423.0 0.002364 373.73373 404.74948
399.0 0.002506 373.43710 401.41830
420.0 0.002381 373.14389 397.91559
411.0 0.002433 372.85489 394.80338
364.0 0.002747 372.57028 392.06763
386.0 0.002591 372.29095 389.68826
388.0 0.002577 372.01752 387.89709
385.0 0.002597 371.75085 386.14877
375.0 0.002667 371.49124 384.68500
381.0 0.002625 371.23959 383.43750
392.0 0.002551 370.99677 382.39374
380.0 0.002632 370.76309 381.52490
404.0 0.002475 370.53952 380.80533
377.0 0.002653 370.32675 379.71344
389.0 0.002571 370.12570 379.23737
408.0 0.002451 369.93680 378.84973
393.0 0.002545 369.76093 378.53622
349.0 0.002865 369.59888 378.28412
343.0 0.002915 369.45154 378.08322
334.0 0.002994 369.31940 377.92502
350.0 0.002857 369.20340 377.80411
399.0 0.002506 369.10431 377.71838
391.0 0.002558 369.02277 377.66904
395.0 0.002532 368.95966 377.66116
402.0 0.002488 368.91571 377.70273
379.0 0.002639 368.89166 377.80417
392.0 0.002551 368.88818 377.97714
345.0 0.002899 368.90613 378.23434
401.0 0.002494 368.94608 378.58856
383.0 0.002611 369.00882 379.05313
385.0 0.002597 369.09503 379.64145
391.0 0.002558 369.20532 380.24789
386.0 0.002591 369.34024 381.12592
410.0 0.002439 369.50061 382.16577
411.0 0.002433 369.68686 383.37799
426.0 0.002347 369.89944 384.77100
403.0 0.002481 370.13910 386.35025
392.0 0.002551 370.40619 388.61572
387.0 0.002584 370.70114 390.57974
424.0 0.002358 371.02402 392.71790
409.0 0.002445 371.37570 395.01657
455.0 0.002198 371.75616 397.45697
451.0 0.002217 372.16565 400.01758
408.0 0.002451 372.60391 402.67407
411.0 0.002433 373.07175 405.39957
399.0 0.002506 373.56876 408.15948
434.0 0.002304 374.09448 410.90866
428.0 0.002336 374.64954 413.03000
398.0 0.002513 375.23328 415.57953
419.0 0.002387 375.84534 417.89227
405.0 0.002469 376.48474 419.86935
421.0 0.002375 377.15189 421.41812
433.0 0.002309 377.84561 422.46664
394.0 0.002538 378.56451 422.98062
416.0 0.002404 379.30878 422.97443
364.0 0.002747 380.07678 422.50580
399.0 0.002506 380.86722 421.66641
405.0 0.002469 381.67810 420.56439
424.0 0.002358 382.50912 419.31146
397.0 0.002519 383.35794 418.00842
407.0 0.002457 384.22192 416.28909
401.0 0.002494 385.10034 415.14481
405.0 0.002469 385.99020 414.16711
393.0 0.002545 386.88898 413.40158
417.0 0.002398 387.79324 412.88367
395.0 0.002532 388.70139 412.64304
419.0 0.002387 389.60950 412.70160
429.0 0.002331 390.51407 413.07813
414.0 0.002415 391.41071 413.78867
405.0 0.002469 392.29663 414.85016
427.0 0.002342 393.16693 416.27844
424.0 0.002358 394.01627 418.09058
405.0 0.002469 394.84097 420.30746
387.0 0.002584 395.63504 422.95001
407.0 0.002457 396.39282 426.04129
441.0 0.002268 397.10770 429.60403
423.0 0.002364 397.77438 433.66220
448.0 0.002232 398.38547 438.23541
483.0 0.002070 398.93326 443.33929
476.0 0.002101 399.41092 448.98444
459.0 0.002179 399.80981 455.17056
449.0 0.002227 400.12128 461.88470
472.0 0.002119 400.33609 469.09601
463.0 0.002160 400.44489 476.74979
480.0 0.002083 400.43723 484.76102
514.0 0.001946 400.30252 493.00769
488.0 0.002049 400.02921 501.32483
504.0 0.001984 399.60535 509.50058
517.0 0.001934 399.01831 517.27814
542.0 0.001845 398.25549 524.36652
523.0 0.001912 397.30176 530.46161
535.0 0.001869 396.14294 535.27240
535.0 0.001869 394.76364 538.59619
564.0 0.001773 393.14896 540.28784
556.0 0.001799 391.27948 540.30426
515.0 0.001942 389.13852 538.69232
509.0 0.001965 386.70923 535.56311
523.0 0.001912 383.96851 531.06396
554.0 0.001805 380.89749 525.37018
528.0 0.001894 377.47473 518.66223
523.0 . . .
_pd_meas_number_of_points        6700
_pd_proc_number_of_points        6700

_reflns_number_total             227
_reflns_limit_h_min              0
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              6
_reflns_limit_l_min              0
_reflns_limit_l_max              5
_reflns_d_resolution_high        1.343
_reflns_d_resolution_low         15.834
#--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_2A_publ_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1950853'
loop_
_audit_author_name
_audit_author_address
'Magdalena Lozinska'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-01-23 downloaded from the CCDC.
;

_pd_block_id                     2019-07-01T12:22|2A|y|g

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2019-07-01T12:22
# start Validation Reply Form
_vrf_RADNW01_2A_publ             
;
PROBLEM: The radiation wavelength lies outside the expected range
RESPONSE: K-Alpha1 was used
;
_vrf_PLAT601_2A_publ             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        337 Ang**3
RESPONSE: Porous structure
;
_vrf_PLAT702_2A_publ             
;
PROBLEM: Angle   Calc  179.61(11), Rep      180.00, Dev..       3.55 Sigma 
RESPONSE: Laboratory powder X-ray diffraction data
;
_vrf_PLAT902_2A_publ             
;
PROBLEM: No (Interpretable) Reflections Found in FCF ....     Please Check 
RESPONSE: Laboratory powder X-ray diffraction data
;
_vrf_PLAT077_2A_publ             
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check 
RESPONSE: Laboratory powder X-ray diffraction data
;
_vrf_PLAT242_2A_publ             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         O3 Check 
RESPONSE: Laboratory powder X-ray diffraction data
;

#=============================================================================
# 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               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_pd_char_colour                  white # use ICDD colour descriptions
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     25
_refine_ls_goodness_of_fit_all   1.42
_refine_ls_number_restraints     27
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate

_cell_measurement_temperature    298

_cell_special_details            
; ?
;

_geom_special_details            ?

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

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

# 8. Phase information from GSAS

_pd_phase_name                   'from C:/gsas/MyWork-GSAS/LTL/MML883/LaL.cif'
_cell_length_a                   18.30167(23)
_cell_length_b                   18.30167
_cell_length_c                   7.43186(13)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_volume                     2155.81(6)
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 6/m m m'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 x-y,+x,+z
3 -y,x-y,+z
4 -x,-y,+z
5 y-x,-x,+z
6 +y,y-x,+z
7 y-x,+y,+z
8 -x,y-x,+z
9 -y,-x,+z
10 x-y,-y,+z
11 +x,x-y,+z
12 +y,+x,+z
-1 -x,-y,-z
-2 y-x,-x,-z
-3 +y,y-x,-z
-4 +x,+y,-z
-5 x-y,+x,-z
-6 -y,x-y,-z
-7 x-y,-y,-z
-8 +x,x-y,-z
-9 +y,+x,-z
-10 y-x,+y,-z
-11 -x,y-x,-z
-12 -y,-x,-z

# 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
La La1 0.3333 0.6667 0.5 0.372(5) Uiso 0.055 2
La La2 0.0 0.5 0.5 0.4514(23) Uiso 0.055 3
O O1 0.0 0.2711(7) 0.5 1.0 Uiso 0.0084(6) 6
O O2 0.16707(32) 0.3340(6) 0.5 1.0 Uiso 0.0084(6) 6
O O3 0.26373(23) 0.5274(5) 0.2571(10) 1.0 Uiso 0.0084(6) 12
O O4 0.1025(4) 0.4148(4) 0.3274(7) 1.0 Uiso 0.0084(6) 24
O O5 0.42594(25) 0.8519(5) 0.2733(10) 1.0 Uiso 0.0084(6) 12
O O6 0.1486(5) 0.4809(5) 0.0 1.0 Uiso 0.0084(6) 12
Si SI1 0.09174(25) 0.35465(27) 0.5 0.75 Uiso 0.0084(6) 12
Al Al1 0.09174(25) 0.35465(27) 0.5 0.25 Uiso 0.0084(6) 12
Si SI2 0.16507(27) 0.49769(22) 0.21394(30) 0.75 Uiso 0.0084(6) 24
Al Al2 0.16507(27) 0.49769(22) 0.21394(30) 0.25 Uiso 0.0084(6) 24
K K1 0.3333 0.6667 0.5 0.584(5) Uiso 0.025 2
K K3 0.0 0.3244(10) 0.0 0.253(4) Uiso 0.025 6

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'Al0.13 K0.04 La0.03 O Si0.38'
_chemical_formula_weight         35.9108
_cell_formula_units_Z            72

# 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
La1 O3 2.853(8) . 1_555 N
La1 O3 2.853(8) . 3_665 N
La1 O3 2.851(8) . 5_565 N
La1 O3 2.851(8) . -2_566 N
La1 O3 2.853(8) . -4_556 N
La1 O3 2.853(8) . -6_666 N
La2 O5 2.890(8) . 3_665 N
La2 O5 2.890(8) . 6_455 N
La2 O5 2.890(8) . -3_456 N
La2 O5 2.890(8) . -6_666 N
O1 SI1 1.609(6) . 1_555 N
O1 SI1 1.609(6) . 8_555 N
O1 Al1 1.609(6) . 1_555 N
O1 Al1 1.609(6) . 8_555 N
O2 SI1 1.601(4) . 1_555 N
O2 SI1 1.599(4) . 7_555 N
O2 Al1 1.601(4) . 1_555 N
O2 Al1 1.599(4) . 7_555 N
O3 La1 2.853(8) . 1_555 N
O3 SI2 1.636(5) . 1_555 N
O3 SI2 1.635(5) . 7_555 N
O3 Al2 1.636(5) . 1_555 N
O3 Al2 1.635(5) . 7_555 N
O3 K1 2.853(8) . 1_555 N
O4 SI1 1.637(5) . 1_555 N
O4 Al1 1.637(5) . 1_555 N
O4 SI2 1.608(6) . 1_555 N
O4 Al2 1.608(6) . 1_555 N
O4 K3 3.012(7) . 1_555 N
O5 La2 2.890(8) . 2_665 N
O5 SI2 1.6365(33) . 5_565 N
O5 SI2 1.6364(33) . 9_665 N
O5 Al2 1.6365(33) . 5_565 N
O5 Al2 1.6364(33) . 9_665 N
O5 K1 3.384(8) . 1_555 N
O6 SI2 1.6188(26) . 1_555 N
O6 SI2 1.6188(26) . -4_555 N
O6 Al2 1.6188(26) . 1_555 N
O6 Al2 1.6188(26) . -4_555 N
O6 K3 2.795(13) . 1_555 N
SI1 O1 1.609(6) . 1_555 N
SI1 O2 1.601(4) . 1_555 N
SI1 O4 1.637(5) . 1_555 N
SI1 O4 1.637(5) . -4_556 N
SI1 SI1 2.908(8) . 8_555 N
SI1 Al1 2.908(8) . 8_555 N
SI1 Al2 3.108(4) . 1_555 N
SI1 Al2 3.108(4) . -4_556 N
SI1 K3 4.0004(19) . 1_555 N
SI1 K3 4.0004(19) . 1_556 N
Al1 O1 1.609(6) . 1_555 N
Al1 O2 1.601(4) . 1_555 N
Al1 O4 1.637(5) . 1_555 N
Al1 O4 1.637(5) . -4_556 N
Al1 SI1 2.908(8) . 8_555 N
Al1 Al1 3.133(7) . 7_555 N
Al1 Al1 2.908(8) . 8_555 N
Al1 SI2 3.108(4) . 1_555 N
Al1 SI2 3.108(4) . -4_556 N
Al1 Al2 3.108(4) . 1_555 N
Al1 Al2 3.108(4) . -4_556 N
Al1 K3 4.0004(19) . 1_555 N
Al1 K3 4.0004(19) . 1_556 N
SI2 O3 1.636(5) . 1_555 N
SI2 O4 1.608(6) . 1_555 N
SI2 O5 1.6365(33) . 3_665 N
SI2 O6 1.6188(26) . 1_555 N
SI2 Al1 3.108(4) . 1_555 N
SI2 Al2 3.067(8) . 7_555 N
SI2 Al2 3.105(6) . 11_565 N
SI2 K1 3.747(4) . 1_555 N
SI2 K3 3.483(10) . 1_555 N
Al2 O3 1.636(5) . 1_555 N
Al2 O4 1.608(6) . 1_555 N
Al2 O5 1.6365(33) . 3_665 N
Al2 O6 1.6188(26) . 1_555 N
Al2 SI1 3.108(4) . 1_555 N
Al2 Al1 3.108(4) . 1_555 N
Al2 SI2 3.067(8) . 7_555 N
Al2 SI2 3.105(6) . 11_565 N
Al2 Al2 3.067(8) . 7_555 N
Al2 Al2 3.105(6) . 11_565 N
Al2 Al2 3.180(5) . -4_555 N
Al2 K1 3.747(4) . 1_555 N
Al2 K3 3.483(10) . 1_555 N
K1 O3 2.853(8) . 1_555 N
K1 O3 2.853(8) . 3_665 N
K1 O3 2.851(8) . 5_565 N
K1 O3 2.851(8) . -2_566 N
K1 O3 2.853(8) . -4_556 N
K1 O3 2.853(8) . -6_666 N
K1 O5 3.384(8) . 1_555 N
K1 O5 3.384(8) . 3_665 N
K1 O5 3.385(8) . 5_565 N
K1 O5 3.385(8) . -2_566 N
K1 O5 3.384(8) . -4_556 N
K1 O5 3.384(8) . -6_666 N
K1 SI2 3.747(4) . 1_555 N
K1 SI2 3.748(4) . 3_665 N
K1 SI2 3.747(4) . 5_565 N
K1 SI2 3.748(4) . 7_555 N
K1 SI2 3.747(4) . 9_665 N
K1 SI2 3.747(4) . 11_565 N
K1 SI2 3.747(4) . -2_566 N
K1 SI2 3.747(4) . -4_556 N
K1 SI2 3.748(4) . -6_666 N
K1 SI2 3.747(4) . -8_566 N
K1 SI2 3.748(4) . -10_556 N
K1 SI2 3.747(4) . -12_666 N
K1 Al2 3.747(4) . 1_555 N
K1 Al2 3.748(4) . 3_665 N
K1 Al2 3.747(4) . 5_565 N
K1 Al2 3.748(4) . 7_555 N
K1 Al2 3.747(4) . 9_665 N
K1 Al2 3.747(4) . 11_565 N
K1 Al2 3.747(4) . -2_566 N
K1 Al2 3.747(4) . -4_556 N
K1 Al2 3.748(4) . -6_666 N
K1 Al2 3.747(4) . -8_566 N
K1 Al2 3.748(4) . -10_556 N
K1 Al2 3.747(4) . -12_666 N
K3 O4 3.012(7) . 1_555 N
K3 O4 3.012(7) . 8_555 N
K3 O4 3.012(7) . -4_555 N
K3 O4 3.012(7) . -11_555 N
K3 O6 2.795(13) . 1_555 N
K3 O6 2.795(13) . 8_555 N
K3 SI1 4.0004(19) . 1_554 N
K3 SI1 4.0004(19) . 1_555 N
K3 SI1 4.0004(19) . 8_554 N
K3 SI1 4.0004(19) . 8_555 N
K3 Al1 4.0004(19) . 1_554 N
K3 Al1 4.0004(19) . 1_555 N
K3 Al1 4.0004(19) . 8_554 N
K3 Al1 4.0004(19) . 8_555 N
K3 SI2 3.483(10) . 1_555 N
K3 SI2 3.483(10) . 8_555 N
K3 SI2 3.483(10) . -4_555 N
K3 SI2 3.483(10) . -11_555 N
K3 Al2 3.483(10) . 1_555 N
K3 Al2 3.483(10) . 8_555 N
K3 Al2 3.483(10) . -4_555 N
K3 Al2 3.483(10) . -11_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
SI1 O1 SI1 129.3(9) 1_555 . 8_555 N
SI1 O1 Al1 0.0 1_555 . 1_555 N
SI1 O1 Al1 129.3(9) 1_555 . 8_555 N
SI1 O1 Al1 129.3(9) 8_555 . 1_555 N
SI1 O1 Al1 0.0 8_555 . 8_555 N
Al1 O1 Al1 129.3(9) 1_555 . 8_555 N
SI1 O2 SI1 156.4(9) 1_555 . 7_555 N
SI1 O2 Al1 0.0 1_555 . 1_555 N
SI1 O2 Al1 156.4(9) 1_555 . 7_555 N
SI1 O2 Al1 156.4(9) 7_555 . 1_555 N
SI1 O2 Al1 0.0 7_555 . 7_555 N
Al1 O2 Al1 156.4(9) 1_555 . 7_555 N
SI2 O3 SI2 139.3(6) 1_555 . 7_555 N
SI2 O3 Al2 0.0 1_555 . 1_555 N
SI2 O3 Al2 139.3(6) 1_555 . 7_555 N
SI2 O3 K1 110.23(29) 1_555 . 1_555 N
SI2 O3 Al2 139.3(6) 7_555 . 1_555 N
SI2 O3 Al2 0.0 7_555 . 7_555 N
SI2 O3 K1 110.33(29) 7_555 . 1_555 N
Al2 O3 Al2 139.3(6) 1_555 . 7_555 N
Al2 O3 K1 110.23(29) 1_555 . 1_555 N
Al2 O3 K1 110.33(29) 7_555 . 1_555 N
SI1 O4 Al1 0.0 1_555 . 1_555 N
SI1 O4 SI2 146.6(4) 1_555 . 1_555 N
SI1 O4 Al2 146.6(4) 1_555 . 1_555 N
SI1 O4 K3 115.5(4) 1_555 . 1_555 N
Al1 O4 SI2 146.6(4) 1_555 . 1_555 N
Al1 O4 Al2 146.6(4) 1_555 . 1_555 N
Al1 O4 K3 115.5(4) 1_555 . 1_555 N
SI2 O4 Al2 0.0 1_555 . 1_555 N
SI2 O4 K3 92.81(31) 1_555 . 1_555 N
Al2 O4 K3 92.81(31) 1_555 . 1_555 N
SI2 O5 SI2 143.2(6) 5_565 . 9_665 N
SI2 O5 Al2 0.0 5_565 . 5_565 N
SI2 O5 Al2 143.2(6) 5_565 . 9_665 N
SI2 O5 Al2 143.2(6) 9_665 . 5_565 N
SI2 O5 Al2 0.0 9_665 . 9_665 N
Al2 O5 Al2 143.2(6) 5_565 . 9_665 N
SI2 O6 SI2 158.3(7) 1_555 . -4_555 N
SI2 O6 Al2 0.0 1_555 . 1_555 N
SI2 O6 Al2 158.3(7) 1_555 . -4_555 N
SI2 O6 K3 100.83(35) 1_555 . 1_555 N
SI2 O6 Al2 158.3(7) -4_555 . 1_555 N
SI2 O6 Al2 0.0 -4_555 . -4_555 N
SI2 O6 K3 100.83(35) -4_555 . 1_555 N
Al2 O6 Al2 158.3(7) 1_555 . -4_555 N
Al2 O6 K3 100.83(35) 1_555 . 1_555 N
Al2 O6 K3 100.83(35) -4_555 . 1_555 N
O1 SI1 O2 112.9(6) 1_555 . 1_555 N
O1 SI1 O4 110.9(4) 1_555 . 1_555 N
O1 SI1 O4 110.9(4) 1_555 . -4_556 N
O2 SI1 O4 109.3(4) 1_555 . 1_555 N
O2 SI1 O4 109.3(4) 1_555 . -4_556 N
O4 SI1 O4 103.2(5) 1_555 . -4_556 N
O1 Al1 O2 112.9(6) 1_555 . 1_555 N
O1 Al1 O4 110.9(4) 1_555 . 1_555 N
O1 Al1 O4 110.9(4) 1_555 . -4_556 N
O2 Al1 O4 109.3(4) 1_555 . 1_555 N
O2 Al1 O4 109.3(4) 1_555 . -4_556 N
O4 Al1 O4 103.2(5) 1_555 . -4_556 N
O3 SI2 O4 110.9(4) 1_555 . 1_555 N
O3 SI2 O5 108.2(5) 1_555 . 3_665 N
O3 SI2 O6 108.9(5) 1_555 . 1_555 N
O3 SI2 K3 134.6(4) 1_555 . 1_555 N
O4 SI2 O5 108.3(4) 1_555 . 3_665 N
O4 SI2 O6 111.0(4) 1_555 . 1_555 N
O4 SI2 K3 59.73(25) 1_555 . 1_555 N
O5 SI2 O6 109.3(4) 3_665 . 1_555 N
O5 SI2 K3 116.9(5) 3_665 . 1_555 N
O6 SI2 K3 52.01(34) 1_555 . 1_555 N
O3 Al2 O4 110.9(4) 1_555 . 1_555 N
O3 Al2 O5 108.2(5) 1_555 . 3_665 N
O3 Al2 O6 108.9(5) 1_555 . 1_555 N
O3 Al2 K1 45.58(28) 1_555 . 1_555 N
O3 Al2 K3 134.6(4) 1_555 . 1_555 N
O4 Al2 O5 108.3(4) 1_555 . 3_665 N
O4 Al2 O6 111.0(4) 1_555 . 1_555 N
O4 Al2 K1 112.64(23) 1_555 . 1_555 N
O4 Al2 K3 59.73(25) 1_555 . 1_555 N
O5 Al2 O6 109.3(4) 3_665 . 1_555 N
O5 Al2 K1 64.55(35) 3_665 . 1_555 N
O5 Al2 K3 116.9(5) 3_665 . 1_555 N
O6 Al2 K1 135.4(4) 1_555 . 1_555 N
O6 Al2 K3 52.01(34) 1_555 . 1_555 N
K1 Al2 K3 172.36(16) 1_555 . 1_555 N
O3 K1 O3 84.18(22) 1_555 . 3_665 N
O3 K1 O3 84.20(22) 1_555 . 5_565 N
O3 K1 O3 134.48(10) 1_555 . -2_566 N
O3 K1 O3 78.54(30) 1_555 . -4_556 N
O3 K1 O3 134.42(10) 1_555 . -6_666 N
O3 K1 Al2 24.19(5) 1_555 . 1_555 N
O3 K1 Al2 69.06(7) 1_555 . 3_665 N
O3 K1 Al2 101.07(13) 1_555 . 5_565 N
O3 K1 Al2 24.14(5) 1_555 . 7_555 N
O3 K1 Al2 101.04(13) 1_555 . 9_665 N
O3 K1 Al2 69.12(7) 1_555 . 11_565 N
O3 K1 Al2 155.56(5) 1_555 . -2_566 N
O3 K1 Al2 78.81(12) 1_555 . -4_556 N
O3 K1 Al2 111.14(8) 1_555 . -6_666 N
O3 K1 Al2 111.22(8) 1_555 . -8_566 N
O3 K1 Al2 78.78(12) 1_555 . -10_556 N
O3 K1 Al2 155.46(5) 1_555 . -12_666 N
O3 K1 O3 84.20(22) 3_665 . 5_565 N
O3 K1 O3 134.48(10) 3_665 . -2_566 N
O3 K1 O3 134.42(10) 3_665 . -4_556 N
O3 K1 O3 78.54(30) 3_665 . -6_666 N
O3 K1 Al2 101.06(13) 3_665 . 1_555 N
O3 K1 Al2 24.18(5) 3_665 . 3_665 N
O3 K1 Al2 69.09(7) 3_665 . 5_565 N
O3 K1 Al2 69.10(7) 3_665 . 7_555 N
O3 K1 Al2 24.15(5) 3_665 . 9_665 N
O3 K1 Al2 101.06(13) 3_665 . 11_565 N
O3 K1 Al2 111.18(8) 3_665 . -2_566 N
O3 K1 Al2 155.50(5) 3_665 . -4_556 N
O3 K1 Al2 78.80(12) 3_665 . -6_666 N
O3 K1 Al2 155.52(5) 3_665 . -8_566 N
O3 K1 Al2 111.18(8) 3_665 . -10_556 N
O3 K1 Al2 78.79(12) 3_665 . -12_666 N
O3 K1 O3 78.58(30) 5_565 . -2_566 N
O3 K1 O3 134.48(10) 5_565 . -4_556 N
O3 K1 O3 134.48(10) 5_565 . -6_666 N
O3 K1 Al2 69.09(7) 5_565 . 1_555 N
O3 K1 Al2 101.06(13) 5_565 . 3_665 N
O3 K1 Al2 24.19(5) 5_565 . 5_565 N
O3 K1 Al2 101.05(13) 5_565 . 7_555 N
O3 K1 Al2 69.12(7) 5_565 . 9_665 N
O3 K1 Al2 24.15(5) 5_565 . 11_565 N
O3 K1 Al2 78.84(12) 5_565 . -2_566 N
O3 K1 Al2 111.19(8) 5_565 . -4_556 N
O3 K1 Al2 155.54(5) 5_565 . -6_666 N
O3 K1 Al2 78.82(12) 5_565 . -8_566 N
O3 K1 Al2 155.50(5) 5_565 . -10_556 N
O3 K1 Al2 111.23(8) 5_565 . -12_666 N
O3 K1 O3 84.20(22) -2_566 . -4_556 N
O3 K1 O3 84.20(22) -2_566 . -6_666 N
O3 K1 Al2 111.19(8) -2_566 . 1_555 N
O3 K1 Al2 155.54(5) -2_566 . 3_665 N
O3 K1 Al2 78.84(12) -2_566 . 5_565 N
O3 K1 Al2 155.50(5) -2_566 . 7_555 N
O3 K1 Al2 111.23(8) -2_566 . 9_665 N
O3 K1 Al2 78.82(12) -2_566 . 11_565 N
O3 K1 Al2 24.19(5) -2_566 . -2_566 N
O3 K1 Al2 69.09(7) -2_566 . -4_556 N
O3 K1 Al2 101.06(13) -2_566 . -6_666 N
O3 K1 Al2 24.15(5) -2_566 . -8_566 N
O3 K1 Al2 101.05(13) -2_566 . -10_556 N
O3 K1 Al2 69.12(7) -2_566 . -12_666 N
O3 K1 O3 84.18(22) -4_556 . -6_666 N
O3 K1 Al2 78.81(12) -4_556 . 1_555 N
O3 K1 Al2 111.14(8) -4_556 . 3_665 N
O3 K1 Al2 155.56(5) -4_556 . 5_565 N
O3 K1 Al2 78.78(12) -4_556 . 7_555 N
O3 K1 Al2 155.46(5) -4_556 . 9_665 N
O3 K1 Al2 111.22(8) -4_556 . 11_565 N
O3 K1 Al2 101.07(13) -4_556 . -2_566 N
O3 K1 Al2 24.19(5) -4_556 . -4_556 N
O3 K1 Al2 69.06(7) -4_556 . -6_666 N
O3 K1 Al2 69.12(7) -4_556 . -8_566 N
O3 K1 Al2 24.14(5) -4_556 . -10_556 N
O3 K1 Al2 101.04(13) -4_556 . -12_666 N
O3 K1 Al2 155.50(5) -6_666 . 1_555 N
O3 K1 Al2 78.80(12) -6_666 . 3_665 N
O3 K1 Al2 111.18(8) -6_666 . 5_565 N
O3 K1 Al2 111.18(8) -6_666 . 7_555 N
O3 K1 Al2 78.79(12) -6_666 . 9_665 N
O3 K1 Al2 155.52(5) -6_666 . 11_565 N
O3 K1 Al2 69.09(7) -6_666 . -2_566 N
O3 K1 Al2 101.06(13) -6_666 . -4_556 N
O3 K1 Al2 24.18(5) -6_666 . -6_666 N
O3 K1 Al2 101.06(13) -6_666 . -8_566 N
O3 K1 Al2 69.10(7) -6_666 . -10_556 N
O3 K1 Al2 24.15(5) -6_666 . -12_666 N
Al2 K1 Al2 90.98(7) 1_555 . 3_665 N
Al2 K1 Al2 91.00(7) 1_555 . 5_565 N
Al2 K1 Al2 48.30(10) 1_555 . 7_555 N
Al2 K1 Al2 110.87(10) 1_555 . 9_665 N
Al2 K1 Al2 48.96(9) 1_555 . 11_565 N
Al2 K1 Al2 131.396(31) 1_555 . -2_566 N
Al2 K1 Al2 69.13(10) 1_555 . -4_556 N
Al2 K1 Al2 131.344(30) 1_555 . -6_666 N
Al2 K1 Al2 89.27(11) 1_555 . -8_566 N
Al2 K1 Al2 88.76(9) 1_555 . -10_556 N
Al2 K1 Al2 180.0000(6) 1_555 . -12_666 N
Al2 K1 Al2 90.99(7) 3_665 . 5_565 N
Al2 K1 Al2 48.95(9) 3_665 . 7_555 N
Al2 K1 Al2 48.30(10) 3_665 . 9_665 N
Al2 K1 Al2 110.87(10) 3_665 . 11_565 N
Al2 K1 Al2 131.370(31) 3_665 . -2_566 N
Al2 K1 Al2 131.344(30) 3_665 . -4_556 N
Al2 K1 Al2 69.11(10) 3_665 . -6_666 N
Al2 K1 Al2 180.0000(6) 3_665 . -8_566 N
Al2 K1 Al2 89.23(11) 3_665 . -10_556 N
Al2 K1 Al2 88.76(9) 3_665 . -12_666 N
Al2 K1 Al2 110.87(10) 5_565 . 7_555 N
Al2 K1 Al2 48.96(9) 5_565 . 9_665 N
Al2 K1 Al2 48.31(10) 5_565 . 11_565 N
Al2 K1 Al2 69.14(10) 5_565 . -2_566 N
Al2 K1 Al2 131.396(31) 5_565 . -4_556 N
Al2 K1 Al2 131.370(31) 5_565 . -6_666 N
Al2 K1 Al2 88.79(9) 5_565 . -8_566 N
Al2 K1 Al2 180.0000(6) 5_565 . -10_556 N
Al2 K1 Al2 89.27(11) 5_565 . -12_666 N
Al2 K1 Al2 90.98(7) 7_555 . 9_665 N
Al2 K1 Al2 90.99(7) 7_555 . 11_565 N
Al2 K1 Al2 180.0000(6) 7_555 . -2_566 N
Al2 K1 Al2 88.76(9) 7_555 . -4_556 N
Al2 K1 Al2 89.23(11) 7_555 . -6_666 N
Al2 K1 Al2 131.370(31) 7_555 . -8_566 N
Al2 K1 Al2 69.11(10) 7_555 . -10_556 N
Al2 K1 Al2 131.344(30) 7_555 . -12_666 N
Al2 K1 Al2 91.00(7) 9_665 . 11_565 N
Al2 K1 Al2 89.27(11) 9_665 . -2_566 N
Al2 K1 Al2 180.0000(6) 9_665 . -4_556 N
Al2 K1 Al2 88.76(9) 9_665 . -6_666 N
Al2 K1 Al2 131.395(31) 9_665 . -8_566 N
Al2 K1 Al2 131.344(30) 9_665 . -10_556 N
Al2 K1 Al2 69.13(10) 9_665 . -12_666 N
Al2 K1 Al2 88.79(9) 11_565 . -2_566 N
Al2 K1 Al2 89.27(11) 11_565 . -4_556 N
Al2 K1 Al2 180.0000(6) 11_565 . -6_666 N
Al2 K1 Al2 69.14(10) 11_565 . -8_566 N
Al2 K1 Al2 131.370(31) 11_565 . -10_556 N
Al2 K1 Al2 131.395(31) 11_565 . -12_666 N
Al2 K1 Al2 91.00(7) -2_566 . -4_556 N
Al2 K1 Al2 90.99(7) -2_566 . -6_666 N
Al2 K1 Al2 48.31(10) -2_566 . -8_566 N
Al2 K1 Al2 110.87(10) -2_566 . -10_556 N
Al2 K1 Al2 48.96(9) -2_566 . -12_666 N
Al2 K1 Al2 90.98(7) -4_556 . -6_666 N
Al2 K1 Al2 48.96(9) -4_556 . -8_566 N
Al2 K1 Al2 48.30(10) -4_556 . -10_556 N
Al2 K1 Al2 110.87(10) -4_556 . -12_666 N
Al2 K1 Al2 110.87(10) -6_666 . -8_566 N
Al2 K1 Al2 48.95(9) -6_666 . -10_556 N
Al2 K1 Al2 48.30(10) -6_666 . -12_666 N
Al2 K1 Al2 90.99(7) -8_566 . -10_556 N
Al2 K1 Al2 91.00(7) -8_566 . -12_666 N
Al2 K1 Al2 90.98(7) -10_556 . -12_666 N
O4 K3 O4 65.28(24) 1_555 . 8_555 N
O4 K3 O4 107.75(34) 1_555 . -4_555 N
O4 K3 O4 152.4(7) 1_555 . -11_555 N
O4 K3 O6 54.36(19) 1_555 . 1_555 N
O4 K3 O6 109.1(4) 1_555 . 8_555 N
O4 K3 SI2 27.46(14) 1_555 . 1_555 N
O4 K3 SI2 85.57(25) 1_555 . 8_555 N
O4 K3 SI2 81.37(26) 1_555 . -4_555 N
O4 K3 SI2 131.3(5) 1_555 . -11_555 N
O4 K3 Al2 27.46(14) 1_555 . 1_555 N
O4 K3 Al2 85.57(25) 1_555 . 8_555 N
O4 K3 Al2 81.37(26) 1_555 . -4_555 N
O4 K3 Al2 131.3(5) 1_555 . -11_555 N
O4 K3 O4 152.4(7) 8_555 . -4_555 N
O4 K3 O4 107.75(34) 8_555 . -11_555 N
O4 K3 O6 109.1(4) 8_555 . 1_555 N
O4 K3 O6 54.36(19) 8_555 . 8_555 N
O4 K3 SI2 85.57(25) 8_555 . 1_555 N
O4 K3 SI2 27.46(14) 8_555 . 8_555 N
O4 K3 SI2 131.3(5) 8_555 . -4_555 N
O4 K3 SI2 81.37(26) 8_555 . -11_555 N
O4 K3 Al2 85.57(25) 8_555 . 1_555 N
O4 K3 Al2 27.46(14) 8_555 . 8_555 N
O4 K3 Al2 131.3(5) 8_555 . -4_555 N
O4 K3 Al2 81.37(26) 8_555 . -11_555 N
O4 K3 O4 65.28(24) -4_555 . -11_555 N
O4 K3 O6 54.36(19) -4_555 . 1_555 N
O4 K3 O6 109.1(4) -4_555 . 8_555 N
O4 K3 SI2 81.37(26) -4_555 . 1_555 N
O4 K3 SI2 131.3(5) -4_555 . 8_555 N
O4 K3 SI2 27.46(14) -4_555 . -4_555 N
O4 K3 SI2 85.57(25) -4_555 . -11_555 N
O4 K3 Al2 81.37(26) -4_555 . 1_555 N
O4 K3 Al2 131.3(5) -4_555 . 8_555 N
O4 K3 Al2 27.46(14) -4_555 . -4_555 N
O4 K3 Al2 85.57(25) -4_555 . -11_555 N
O4 K3 O6 109.1(4) -11_555 . 1_555 N
O4 K3 O6 54.36(19) -11_555 . 8_555 N
O4 K3 SI2 131.3(5) -11_555 . 1_555 N
O4 K3 SI2 81.37(26) -11_555 . 8_555 N
O4 K3 SI2 85.57(25) -11_555 . -4_555 N
O4 K3 SI2 27.46(14) -11_555 . -11_555 N
O4 K3 Al2 131.3(5) -11_555 . 1_555 N
O4 K3 Al2 81.37(26) -11_555 . 8_555 N
O4 K3 Al2 85.57(25) -11_555 . -4_555 N
O4 K3 Al2 27.46(14) -11_555 . -11_555 N
O6 K3 O6 114.9(7) 1_555 . 8_555 N
O6 K3 SI2 27.16(9) 1_555 . 1_555 N
O6 K3 SI2 112.1(5) 1_555 . 8_555 N
O6 K3 SI2 27.16(9) 1_555 . -4_555 N
O6 K3 SI2 112.1(5) 1_555 . -11_555 N
O6 K3 Al2 27.16(9) 1_555 . 1_555 N
O6 K3 Al2 112.1(5) 1_555 . 8_555 N
O6 K3 Al2 27.16(9) 1_555 . -4_555 N
O6 K3 Al2 112.1(5) 1_555 . -11_555 N
O6 K3 SI2 112.1(5) 8_555 . 1_555 N
O6 K3 SI2 27.16(9) 8_555 . 8_555 N
O6 K3 SI2 112.1(5) 8_555 . -4_555 N
O6 K3 SI2 27.16(9) 8_555 . -11_555 N
O6 K3 Al2 112.1(5) 8_555 . 1_555 N
O6 K3 Al2 27.16(9) 8_555 . 8_555 N
O6 K3 Al2 112.1(5) 8_555 . -4_555 N
O6 K3 Al2 27.16(9) 8_555 . -11_555 N
SI2 K3 SI2 97.4(4) 1_555 . 8_555 N
SI2 K3 SI2 54.31(18) 1_555 . -4_555 N
SI2 K3 SI2 123.0(6) 1_555 . -11_555 N
SI2 K3 Al2 0.0 1_555 . 1_555 N
SI2 K3 Al2 97.4(4) 1_555 . 8_555 N
SI2 K3 Al2 54.31(18) 1_555 . -4_555 N
SI2 K3 Al2 123.0(6) 1_555 . -11_555 N
SI2 K3 SI2 123.0(6) 8_555 . -4_555 N
SI2 K3 SI2 54.31(18) 8_555 . -11_555 N
SI2 K3 Al2 97.4(4) 8_555 . 1_555 N
SI2 K3 Al2 0.0 8_555 . 8_555 N
SI2 K3 Al2 123.0(6) 8_555 . -4_555 N
SI2 K3 Al2 54.31(18) 8_555 . -11_555 N
SI2 K3 SI2 97.4(4) -4_555 . -11_555 N
SI2 K3 Al2 54.31(18) -4_555 . 1_555 N
SI2 K3 Al2 123.0(6) -4_555 . 8_555 N
SI2 K3 Al2 0.0 -4_555 . -4_555 N
SI2 K3 Al2 97.4(4) -4_555 . -11_555 N
SI2 K3 Al2 123.0(6) -11_555 . 1_555 N
SI2 K3 Al2 54.31(18) -11_555 . 8_555 N
SI2 K3 Al2 97.4(4) -11_555 . -4_555 N
SI2 K3 Al2 0.0 -11_555 . -11_555 N
Al2 K3 Al2 97.4(4) 1_555 . 8_555 N
Al2 K3 Al2 54.31(18) 1_555 . -4_555 N
Al2 K3 Al2 123.0(6) 1_555 . -11_555 N
Al2 K3 Al2 123.0(6) 8_555 . -4_555 N
Al2 K3 Al2 54.31(18) 8_555 . -11_555 N
Al2 K3 Al2 97.4(4) -4_555 . -11_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                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_measurement_device_type  STEO
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

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

# 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     ?

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

_diffrn_radiation_monochromator  ?

# 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
La 2.099 0.000 0.000 20.5780 2.94817 19.5990 0.24448 11.3727 18.7726 3.28719
133.124 2.14678 International_Tables_Vol_C
O 72.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
Si 27.0 0.000 0.000 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100
81.6937 1.14070 International_Tables_Vol_C
Al 9.0 0.000 0.000 6.42020 3.03870 1.90020 0.74260 1.59360 31.5472 1.96460
85.0886 1.11510 International_Tables_Vol_C
K 2.685 0.000 0.000 8.21860 12.7949 7.43980 0.77480 1.05190 213.187 0.86590
41.6841 1.42280 International_Tables_Vol_C
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_wavelength     1.54056
_diffrn_radiation_type           'Cu K\a'
_pd_proc_ls_prof_R_factor        0.0388
_pd_proc_ls_prof_wR_factor       0.0519
_pd_proc_ls_prof_wR_expected     0.0365
_refine_ls_R_Fsqd_factor         0.08611

_pd_proc_ls_background_function  
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    494.308     2:   -176.262     3:    77.4285     4:    33.0112    
      5:   -10.7364     6:   -31.6194     7:    30.3746     8:    6.94442    
      9:   -43.6714    10:    38.3242    11:   -14.5867    12:    1.66756    
     13:   -3.17384    14:    2.70415    15:  -3.419680E-0216:   -7.77200    
     17:    26.2103    18:   -28.3538    19:    26.9412    20:   -15.4914    
     21:    4.89691    22:   -2.64209    23:    4.52554    24:    5.24383    
     25:   -11.0371    26:    15.9113    27:   -18.5429    28:    16.2499    
     29:   -13.5656    30:    3.32617    31:   -10.2713    32:    3.04034    
     33:    1.67618    34:   -4.26673    35:    6.41480    36:   -4.67526    
;

_exptl_absorpt_process_details   
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_T_max  1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min   1.00000
_gsas_exptl_extinct_corr_T_max   1.00000

_pd_proc_ls_profile_function     
;
 CW Profile function number 3 with  19 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.
 #1(GU)   =   40.266 #2(GV)   =  -13.313 #3(GW)   =   27.168
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =    0.000
 #7(S/L)  =   0.0236 #8(H/L)  =   0.0235
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.077 #15(L22) =    0.058 #16(L33) =    0.401
 #17(L12) =    0.006 #18(L13) =   -0.058 #19(L23) =    0.064
 Peak tails are ignored  where the intensity is below 0.0001 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff          0.00010
_pd_proc_info_datetime           2019-07-01T12:22:49
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        3.0
_pd_meas_2theta_range_max        70.04
_pd_meas_2theta_range_inc        0.01
_pd_proc_2theta_range_min        3.02345
_pd_proc_2theta_range_max        70.06345
_pd_proc_2theta_range_inc        0.01

loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
750.0 0.001333 691.81622 695.27637
799.0 0.001252 697.58984 701.07892
784.0 0.001276 702.87671 706.39514
725.0 0.001379 707.69073 711.23883
739.0 0.001353 712.04620 715.62439
717.0 0.001395 715.95728 719.56592
730.0 0.001370 719.43835 723.07782
748.0 0.001337 722.50378 726.17450
708.0 0.001412 725.16803 728.87036
734.0 0.001362 727.44556 731.17999
744.0 0.001344 729.35071 733.11761
705.0 0.001418 730.89807 734.69788
694.0 0.001441 732.10181 735.93500
733.0 0.001364 732.97644 736.84338
696.0 0.001437 733.53595 737.43713
678.0 0.001475 733.79462 737.73053
768.0 0.001302 733.76630 737.73737
721.0 0.001387 733.46503 737.47174
700.0 0.001429 732.90436 736.94720
705.0 0.001418 732.09802 736.17749
702.0 0.001425 731.05927 735.17584
673.0 0.001486 729.80145 733.95569
697.0 0.001435 728.33746 732.52985
709.0 0.001410 726.68024 730.91132
704.0 0.001420 724.84229 729.11261
725.0 0.001379 722.83618 727.14630
694.0 0.001441 720.67389 725.02435
702.0 0.001425 718.36755 722.75891
696.0 0.001437 715.92877 720.36163
677.0 0.001477 713.36896 717.84393
702.0 0.001425 710.69958 715.21722
687.0 0.001456 707.93127 712.49225
717.0 0.001395 705.07495 709.67987
679.0 0.001473 702.14093 706.79047
713.0 0.001403 699.13959 703.83435
654.0 0.001529 696.08069 700.82135
682.0 0.001466 692.97388 697.76117
651.0 0.001536 689.82855 694.66315
671.0 0.001490 686.65381 691.53638
652.0 0.001534 683.45850 688.38977
718.0 0.001393 680.25134 685.23212
666.0 0.001502 677.04022 682.07123
660.0 0.001515 673.83362 678.91559
671.0 0.001490 670.63892 675.77264
689.0 0.001451 667.46381 672.65009
644.0 0.001553 664.31525 669.55493
678.0 0.001475 661.20032 666.49426
675.0 0.001481 658.12567 663.47467
655.0 0.001527 655.09772 660.50269
703.0 0.001422 652.12244 657.58423
641.0 0.001560 649.20581 654.72534
706.0 0.001416 646.35339 651.93158
651.0 0.001536 643.57043 649.20825
659.0 0.001517 640.86212 646.56055
663.0 0.001508 638.23334 643.99335
661.0 0.001513 635.68854 641.51111
640.0 0.001563 633.23206 639.11823
671.0 0.001490 630.86804 636.81891
659.0 0.001517 628.60028 634.61694
658.0 0.001520 626.43250 632.51599
661.0 0.001513 624.36786 630.51941
643.0 0.001555 622.40973 628.63043
665.0 0.001504 620.56097 626.85199
669.0 0.001495 618.82416 625.18677
702.0 0.001425 617.20190 623.63727
617.0 0.001621 615.69653 622.20599
656.0 0.001524 614.31006 620.89490
668.0 0.001497 613.04431 619.70581
616.0 0.001623 611.90100 618.64056
701.0 0.001427 610.88147 617.70050
694.0 0.001441 609.98718 616.88708
631.0 0.001585 609.21918 616.20142
636.0 0.001572 608.57831 615.64435
685.0 0.001460 608.06537 615.21680
685.0 0.001460 607.68079 614.91919
637.0 0.001570 607.42511 614.75208
643.0 0.001555 607.29852 614.71570
682.0 0.001466 607.30109 614.81018
586.0 0.001706 607.43274 615.03546
625.0 0.001600 607.69318 615.39136
620.0 0.001613 608.08215 615.87762
631.0 0.001585 608.59900 616.49359
655.0 0.001527 609.24316 617.23883
651.0 0.001536 610.01379 618.11255
671.0 0.001490 610.91003 619.11383
673.0 0.001486 611.93079 620.24176
636.0 0.001572 613.07489 621.49518
644.0 0.001553 614.34125 622.87305
642.0 0.001558 615.72827 624.37390
634.0 0.001577 617.23444 625.99615
691.0 0.001447 618.85840 627.73859
636.0 0.001572 620.59827 629.59943
683.0 0.001464 622.45239 631.57703
673.0 0.001486 624.41882 633.66956
683.0 0.001464 626.49567 635.87512
681.0 0.001468 628.68091 638.19189
664.0 0.001506 630.97235 640.61768
632.0 0.001582 633.36786 643.15039
677.0 0.001477 635.86511 645.78790
667.0 0.001499 638.46198 648.52814
656.0 0.001524 641.15601 651.36865
654.0 0.001529 643.94464 654.30713
670.0 0.001493 646.82550 657.34119
647.0 0.001546 649.79614 660.46851
684.0 0.001462 652.85364 663.68628
662.0 0.001511 655.99585 666.99243
650.0 0.001538 659.21973 670.38416
682.0 0.001466 662.52289 673.85907
629.0 0.001590 665.90198 677.41400
671.0 0.001490 669.35498 681.04706
667.0 0.001499 672.87866 684.75513
678.0 0.001475 676.47034 688.53577
689.0 0.001451 680.12714 692.38611
655.0 0.001527 683.84619 696.30353
685.0 0.001460 687.62451 700.28516
661.0 0.001513 691.45953 704.32867
630.0 0.001587 695.34796 708.43091
677.0 0.001477 699.28717 712.58942
689.0 0.001451 703.27405 716.80133
712.0 0.001404 707.30597 721.06421
672.0 0.001488 711.37964 725.37494
667.0 0.001499 715.49255 729.73132
684.0 0.001462 719.64130 734.13007
683.0 0.001464 723.82355 738.56921
698.0 0.001433 728.03589 743.04553
687.0 0.001456 732.27582 747.55688
691.0 0.001447 736.54041 752.10046
648.0 0.001543 740.82654 756.67365
756.0 0.001323 745.13159 761.27399
695.0 0.001439 749.45276 765.89911
697.0 0.001435 753.78729 770.54663
707.0 0.001414 758.13220 775.21381
744.0 0.001344 762.48499 779.89862
709.0 0.001410 766.84259 784.59851
689.0 0.001451 771.20276 789.31146
667.0 0.001499 775.56238 794.03503
651.0 0.001536 779.91931 798.76746
671.0 0.001490 784.27039 803.50610
726.0 0.001377 788.61353 808.24945
734.0 0.001362 792.94574 812.99518
701.0 0.001427 797.26514 817.74188
738.0 0.001355 801.56854 822.48718
735.0 0.001361 805.85413 827.22986
740.0 0.001351 810.11896 831.96777
794.0 0.001259 814.36133 836.70007
752.0 0.001330 818.57819 841.42450
736.0 0.001359 822.76788 846.14038
726.0 0.001377 826.92773 850.84601
757.0 0.001321 831.05597 855.54065
787.0 0.001271 835.15009 860.22296
785.0 0.001274 839.20837 864.89246
789.0 0.001267 843.22858 869.54822
865.0 0.001156 847.20837 874.18939
794.0 0.001259 851.14642 878.81610
842.0 0.001188 855.04010 883.42749
822.0 0.001217 858.88831 888.02423
834.0 0.001199 862.68860 892.60596
836.0 0.001196 866.43970 897.17352
871.0 0.001148 870.13934 901.72699
893.0 0.001120 873.78638 906.26794
931.0 0.001074 877.37878 910.79724
920.0 0.001087 880.91541 915.31696
917.0 0.001091 884.39417 919.82886
964.0 0.001037 887.81415 924.33636
905.0 0.001105 891.17340 928.84283
965.0 0.001036 894.47113 933.35443
1025.0 0.000976 897.70544 937.87866
1013.0 0.000987 900.87555 942.42847
1061.0 0.000943 903.97974 947.02252
1093.0 0.000915 907.01721 951.69171
1063.0 0.000941 909.98645 956.48352
1196.0 0.000836 912.88684 961.47241
1118.0 0.000894 915.71704 966.77032
1185.0 0.000844 918.47620 972.54242
1165.0 0.000858 921.16321 979.02393
1153.0 0.000867 923.77747 986.53864
1276.0 0.000784 926.31787 995.51544
1351.0 0.000740 928.78375 1006.50098
1406.0 0.000711 931.17432 1020.16321
1396.0 0.000716 933.48877 1037.28296
1437.0 0.000696 935.72675 1058.73181
1401.0 0.000714 937.88739 1085.43274
1487.0 0.000672 939.97034 1118.30847
1531.0 0.000653 941.97485 1158.21814
1615.0 0.000619 943.90063 1205.89294
1704.0 0.000587 945.74713 1261.87573
1675.0 0.000597 947.51416 1326.47839
1737.0 0.000576 949.20117 1399.76538
1819.0 0.000550 950.80804 1481.56519
1845.0 0.000542 952.33441 1571.51038
1923.0 0.000520 953.78021 1669.09143
2068.0 0.000484 955.14514 1773.71838
2145.0 0.000466 956.42908 1884.78186
2096.0 0.000477 957.63208 2001.70325
2224.0 0.000450 958.75397 2123.97437
2375.0 0.000421 959.79474 2251.18188
2483.0 0.000403 960.75458 2383.01880
2618.0 0.000382 961.63342 2519.27930
2636.0 0.000379 962.43140 2659.85913
2785.0 0.000359 963.14868 2804.73877
2887.0 0.0003464 963.78546 2953.96533
3073.0 0.0003254 964.34204 3107.64429
3170.0 0.0003155 964.81848 3265.92798
3273.0 0.0003055 965.21521 3429.00293
3339.0 0.0002995 965.53259 3597.08594
3546.0 0.0002820 965.77087 3770.42871
3652.0 0.0002738 965.93048 3949.29443
3827.0 0.0002613 966.01184 4133.98340
4076.0 0.0002453 966.01544 4324.81738
4221.0 0.0002369 965.94177 4522.14209
4323.0 0.0002313 965.79126 4726.33691
4540.0 0.0002203 965.56451 4937.81201
4709.0 0.0002124 965.26208 5157.01758
4901.0 0.0002040 964.88458 5384.43750
5081.0 0.0001968 964.43262 5620.60938
5360.0 0.0001866 963.90680 5866.11328
5567.0 0.0001796 963.30792 6121.58496
5791.0 0.0001727 962.63660 6387.73779
6002.0 0.0001666 961.89355 6665.34570
6431.0 0.0001555 961.07953 6955.27002
6962.0 0.0001436 960.19531 7258.46826
7091.0 0.0001410 959.24170 7576.01563
7522.0 0.0001329 958.21954 7909.10303
7869.0 0.0001271 957.12958 8259.08496
8288.0 0.0001207 955.97272 8627.48047
8470.0 0.0001181 954.74976 9016.03809
8946.0 0.0001118 953.46179 9426.74023
9517.0 0.0001051 952.10956 9861.90039
10101.0 0.0000990 950.69397 10324.19141
10582.0 0.0000945 949.21606 10816.77930
11071.0 0.0000903 947.67664 11343.43652
11834.0 0.0000845 946.07684 11908.71191
12403.0 0.0000806 944.41754 12518.18945
13072.0 0.0000765 942.69983 13178.77637
14040.0 0.0000712 940.92468 13899.10547
14720.0 0.0000679 939.09314 14690.00586
15518.0 0.0000644 937.20612 15564.98828
16808.0 0.0000595 935.26477 16540.68945
17646.0 0.0000567 933.27008 17637.00586
19003.0 0.0000526 931.22333 18876.78516
20393.0 0.0000490 929.12524 20284.54688
21935.0 0.0000456 926.97717 21884.02344
23540.0 0.0000425 924.78003 23694.00195
25413.0 0.0000393 922.53522 25722.56445
27949.0 0.0000358 920.24347 27959.89063
30139.0 0.0000332 917.90613 30370.57031
32681.0 0.0000306 915.52411 32886.76172
35552.0 0.0000281 913.09882 35404.19922
38418.0 0.0000260 910.63104 37782.99219
41504.0 0.0000241 908.12231 39854.45703
43349.0 0.0000231 905.57336 41434.94531
44854.0 0.0000223 902.98547 42345.31641
44639.0 0.0000224 900.35999 42434.60547
42996.0 0.0000233 897.69769 41604.82422
40766.0 0.0000245 895.00006 39833.27734
37274.0 0.0000268 892.26788 37186.43359
32870.0 0.0000304 889.50256 33817.80469
28605.0 0.0000350 886.70520 29946.42773
24316.0 0.0000411 883.87683 25822.15039
20258.0 0.0000494 881.01862 21690.07813
16637.0 0.0000601 878.13190 17762.56445
13435.0 0.0000744 875.21747 14201.49805
10778.0 0.0000928 872.27679 11110.41016
8369.0 0.0001195 869.31061 8535.30859
6679.0 0.0001497 866.32037 6472.46436
5368.0 0.0001863 863.30701 4880.75244
4214.0 0.0002373 860.27179 3695.68237
3364.0 0.0002973 857.21558 2842.58496
2785.0 0.000359 854.13983 2247.18604
2444.0 0.000409 851.04523 1842.74915
2060.0 0.000485 847.93335 1573.84021
1838.0 0.000544 844.80475 1397.34058
1615.0 0.000619 841.66095 1281.58838
1594.0 0.000627 838.50269 1204.50806
1396.0 0.000716 835.33124 1151.41943
1364.0 0.000733 832.14752 1112.97168
1287.0 0.000777 828.95264 1083.43359
1243.0 0.000805 825.74780 1059.40479
1228.0 0.000814 822.53363 1038.91541
1167.0 0.000857 819.31165 1020.83734
1076.0 0.000929 816.08234 1004.51831
1064.0 0.000940 812.84717 989.56976
1056.0 0.000947 809.60675 975.74493
984.0 0.001016 806.36243 962.87549
986.0 0.001014 803.11481 950.83624
974.0 0.001027 799.86511 939.52893
945.0 0.001058 796.61414 928.87219
913.0 0.001095 793.36298 918.79749
903.0 0.001107 790.11230 909.24530
895.0 0.001117 786.86334 900.16449
857.0 0.001167 783.61670 891.50983
838.0 0.001193 780.37354 883.24200
816.0 0.001225 777.13428 875.32593
821.0 0.001218 773.90045 867.73138
793.0 0.001261 770.67236 860.43073
803.0 0.001245 767.45123 853.40009
834.0 0.001199 764.23749 846.61761
801.0 0.001248 761.03229 840.06433
752.0 0.001330 757.83612 833.72284
786.0 0.001272 754.65015 827.57813
756.0 0.001323 751.47479 821.61603
747.0 0.001339 748.31097 815.82422
698.0 0.001433 745.15955 810.19165
735.0 0.001361 742.02094 804.70801
735.0 0.001361 738.89630 799.36444
699.0 0.001431 735.78589 794.15240
739.0 0.001353 732.69073 789.06464
727.0 0.001376 729.61121 784.09399
702.0 0.001425 726.54828 779.23474
719.0 0.001391 723.50232 774.48090
688.0 0.001453 720.47424 769.82764
699.0 0.001431 717.46442 765.27002
735.0 0.001361 714.47363 760.80396
658.0 0.001520 711.50226 756.42529
696.0 0.001437 708.55115 752.13080
698.0 0.001433 705.62067 747.91699
660.0 0.001515 702.71143 743.78088
701.0 0.001427 699.82391 739.71967
697.0 0.001435 696.95874 735.73102
699.0 0.001431 694.11627 731.81226
688.0 0.001453 691.29724 727.96167
663.0 0.001508 688.50177 724.17682
710.0 0.001408 685.73077 720.45636
677.0 0.001477 682.98413 716.79803
677.0 0.001477 680.26282 713.20081
632.0 0.001582 677.56683 709.66290
671.0 0.001490 674.89673 706.18298
640.0 0.001563 672.25317 702.76025
678.0 0.001475 669.63605 699.39288
636.0 0.001572 667.04626 696.08051
622.0 0.001608 664.48358 692.82147
668.0 0.001497 661.94879 689.61530
672.0 0.001488 659.44189 686.46082
643.0 0.001555 656.96344 683.35742
662.0 0.001511 654.51361 680.30432
622.0 0.001608 652.09277 677.30078
617.0 0.001621 649.70093 674.34595
642.0 0.001558 647.33875 671.43964
596.0 0.001678 645.00610 668.58081
649.0 0.001541 642.70337 665.76904
647.0 0.001546 640.43079 663.00391
632.0 0.001582 638.18842 660.28467
636.0 0.001572 635.97662 657.61115
645.0 0.001550 633.79553 654.98273
611.0 0.001637 631.64520 652.39886
640.0 0.001563 629.52594 649.85938
634.0 0.001577 627.43768 647.36365
620.0 0.001613 625.38074 644.91144
590.0 0.001695 623.35504 642.50220
636.0 0.001572 621.36090 640.13580
582.0 0.001718 619.39819 637.81165
643.0 0.001555 617.46710 635.52948
622.0 0.001608 615.56781 633.28918
572.0 0.001748 613.70013 631.09015
617.0 0.001621 611.86426 628.93213
601.0 0.001664 610.06018 626.81488
632.0 0.001582 608.28796 624.73810
637.0 0.001570 606.54749 622.70129
609.0 0.001642 604.83899 620.70447
643.0 0.001555 603.16211 618.74701
628.0 0.001592 601.51715 616.83063
588.0 0.001701 599.90387 614.95129
624.0 0.001603 598.32233 613.11066
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427.0 0.002342 391.58548 421.61279
414.0 0.002415 391.50589 420.65393
381.0 0.002625 391.42758 419.82208
422.0 0.002370 391.35071 419.07819
412.0 0.002427 391.27518 418.38226
385.0 0.002597 391.20111 417.69418
395.0 0.002532 391.12860 416.97516
396.0 0.002525 391.05771 416.19540
425.0 0.002353 390.98840 415.33548
401.0 0.002494 390.92081 414.38953
404.0 0.002475 390.85492 413.36401
416.0 0.002404 390.79089 412.27466
394.0 0.002538 390.72870 411.14175
407.0 0.002457 390.66840 409.98672
399.0 0.002506 390.61008 408.83026
405.0 0.002469 390.55374 407.69211
445.0 0.002247 390.49948 406.58908
394.0 0.002538 390.44733 405.53641
428.0 0.002336 390.39737 404.54501
392.0 0.002551 390.34961 403.61426
395.0 0.002532 390.30414 402.76865
391.0 0.002558 390.26099 402.00095
371.0 0.002695 390.22021 401.31165
412.0 0.002427 390.18185 400.69873
408.0 0.002451 390.14597 400.15909
366.0 0.002732 390.11261 399.68918
361.0 0.002770 390.08182 399.28461
405.0 0.002469 390.05362 398.94150
407.0 0.002457 390.02814 398.65573
403.0 0.002481 390.00531 398.42429
412.0 0.002427 389.98529 398.24487
397.0 0.002519 389.96805 398.11621
390.0 0.002564 389.95364 398.03769
404.0 0.002475 389.94217 398.00974
369.0 0.002710 389.93359 398.03333
379.0 0.002639 389.92801 398.11087
378.0 0.002646 389.92545 398.24432
371.0 0.002695 389.92593 398.43588
369.0 0.002710 389.92953 398.68762
378.0 0.002646 389.93628 399.00143
381.0 0.002625 389.94620 399.37735
367.0 0.002725 389.95935 399.81451
397.0 0.002519 389.97574 400.31030
378.0 0.002646 389.99542 400.85989
399.0 0.002506 390.01843 401.45554
414.0 0.002415 390.04483 402.08704
396.0 0.002525 390.07458 402.73990
413.0 0.002421 390.10779 403.39590
420.0 0.002381 390.14444 404.03210
413.0 0.002421 390.18460 404.62192
392.0 0.002551 390.22824 405.13589
386.0 0.002591 390.27548 405.54474
384.0 0.002604 390.32626 405.82382
389.0 0.002571 390.38062 405.95752
424.0 0.002358 390.43866 405.94351
392.0 0.002551 390.50034 405.79245
353.0 0.002833 390.56567 405.52716
401.0 0.002494 390.63467 405.17734
364.0 0.002747 390.70743 404.77460
399.0 0.002506 390.78394 404.34930
425.0 0.002353 390.86417 403.92737
371.0 0.002695 390.94812 403.53058
376.0 0.002660 391.03595 403.17517
378.0 0.002646 391.12753 402.87271
369.0 0.002710 391.22287 402.63080
403.0 0.002481 391.32211 402.45300
454.0 0.002203 391.42517 402.33960
399.0 0.002506 391.53207 402.28748
373.0 0.002681 391.64273 402.29068
432.0 0.002315 391.75735 402.34219
414.0 0.002415 391.87582 402.43292
378.0 0.002646 391.99805 402.55551
397.0 0.002519 392.12424 402.70410
384.0 0.002604 392.25427 402.87671
376.0 0.002660 392.38818 403.07452
397.0 0.002519 392.52585 403.30249
383.0 0.002611 392.66745 403.56702
433.0 0.002309 392.81290 403.87491
409.0 0.002445 392.96207 404.23227
389.0 0.002571 393.11520 404.64313
396.0 0.002525 393.27213 405.11002
381.0 0.002625 393.43286 405.63235
406.0 0.002463 393.59723 406.20694
407.0 0.002457 393.76553 406.82773
392.0 0.002551 393.93756 407.48541
382.0 0.002618 394.11334 408.16840
409.0 0.002445 394.29266 408.86298
390.0 0.002564 394.47583 409.55591
414.0 0.002415 394.66266 410.23651
377.0 0.002653 394.85297 410.89780
373.0 0.002681 395.04703 411.53864
404.0 0.002475 395.24466 412.16208
417.0 0.002398 395.44583 412.77414
413.0 0.002421 395.65036 413.38071
386.0 0.002591 395.85849 413.98398
392.0 0.002551 396.07007 414.58029
434.0 0.002304 396.28488 415.15866
409.0 0.002445 396.50317 415.70074
368.0 0.002717 396.72479 416.18152
418.0 0.002392 396.94968 416.57220
432.0 0.002315 397.17758 416.84500
410.0 0.002439 397.40884 416.97961
430.0 0.002326 397.64319 416.96793
401.0 0.002494 397.88040 416.81598
408.0 0.002451 398.12082 416.54422
420.0 0.002381 398.36414 416.18265
391.0 0.002558 398.61038 415.76456
442.0 0.002262 398.85922 415.32278
421.0 0.002375 399.11102 414.88696
420.0 0.002381 399.36551 414.48157
396.0 0.002525 399.62262 414.12567
387.0 0.002584 399.88208 413.83389
417.0 0.002398 400.14420 413.61807
408.0 0.002451 400.40875 413.48407
373.0 0.002681 400.67542 413.44049
409.0 0.002445 400.94452 413.48904
393.0 0.002545 401.21582 413.63168
410.0 0.002439 401.48920 413.86963
391.0 0.002558 401.76437 414.20309
423.0 0.002364 402.04169 414.63416
411.0 0.002433 402.32080 415.16483
414.0 0.002415 402.60147 415.79883
383.0 0.002611 402.88397 416.54306
399.0 0.002506 403.16806 417.40619
406.0 0.002463 403.45361 418.40100
386.0 0.002591 403.74026 419.54285
417.0 0.002398 404.02841 420.85349
436.0 0.002294 404.31775 422.35745
425.0 0.002353 404.60788 424.08432
431.0 0.002320 404.89920 426.06979
417.0 0.002398 405.19135 428.35254
415.0 0.002410 405.48425 430.97632
427.0 0.002342 405.77753 433.98651
445.0 0.002247 406.07156 437.43274
485.0 0.002062 406.36597 441.36163
437.0 0.002288 406.66064 445.81696
443.0 0.002257 406.95526 450.83609
458.0 0.002183 407.25015 456.44757
446.0 0.002242 407.54495 462.63135
490.0 0.002041 407.83929 469.45535
486.0 0.002058 408.13354 476.86838
541.0 0.001848 408.42734 484.83618
512.0 0.001953 408.72052 493.30493
520.0 0.001923 409.01276 502.19666
569.0 0.001757 409.30438 511.40244
537.0 0.001862 409.59503 520.77155
534.0 0.001873 409.88431 530.10095
559.0 0.001789 410.17258 539.12909
544.0 0.001838 410.45944 547.53400
614.0 0.001629 410.74475 554.94714
594.0 0.001684 411.02817 560.98553
582.0 0.001718 411.31003 565.30353
572.0 0.001748 411.58987 567.65448
549.0 0.001821 411.86746 567.94812
525.0 0.001905 412.14297 566.27478
544.0 0.001838 412.41611 562.89185
598.0 0.001672 412.68668 558.17188
528.0 0.001894 412.95438 552.54340
587.0 0.001704 413.21945 546.43085
570.0 0.001754 413.48151 540.21887
513.0 0.001949 413.74045 534.23230
505.0 0.001980 413.99591 528.73169
519.0 0.001927 414.24811 523.91693
536.0 0.001866 414.49670 519.92920
514.0 0.001946 414.74139 516.85956
530.0 0.001887 414.98236 514.74994
552.0 0.001812 415.21927 513.59711
533.0 0.001876 415.45200 513.35443
536.0 0.001866 415.68015 513.93262
540.0 0.001852 415.90399 515.20148
527.0 0.001898 416.12314 516.99432
513.0 0.001949 416.33731 519.11340
504.0 0.001984 416.54669 521.34314
523.0 0.001912 416.75092 523.46594
488.0 0.002049 416.94986 525.28290
490.0 0.002041 417.14325 526.63458
498.0 0.002008 417.33115 527.41064
490.0 0.002041 417.51334 527.55457
535.0 0.001869 417.68951 527.05060
528.0 0.001894 417.85977 525.90894
537.0 0.001862 418.02383 524.14838
470.0 0.002128 418.18155 521.78766
506.0 0.001976 418.33267 518.84534
487.0 0.002053 418.47729 515.34930
468.0 0.002137 418.61514 511.34769
486.0 0.002058 418.74606 506.91617
494.0 0.002024 418.86984 502.15826
455.0 0.002198 418.98651 497.19751
442.0 0.002262 419.09583 492.16406
444.0 0.002252 419.19763 487.18219
463.0 0.002160 419.29190 482.36206
469.0 0.002132 419.37845 477.79425
449.0 0.002227 419.45709 473.54834
450.0 0.002222 419.52774 469.67459
482.0 0.002075 419.59033 466.20688
421.0 0.002375 419.64468 463.16293
426.0 0.002347 419.69064 460.54938
446.0 0.002242 419.72818 458.36096
451.0 0.002217 419.75717 456.58405
436.0 0.002294 419.77744 455.19675
442.0 0.002262 419.78894 454.17020
434.0 0.002304 419.79156 453.46909
434.0 0.002304 419.78522 453.05276
444.0 0.002252 419.76981 452.87384
448.0 0.002232 419.74524 452.87933
442.0 0.002262 419.71143 453.01035
439.0 0.002278 419.66827 453.20172
412.0 0.002427 419.61578 453.38550
418.0 0.002392 419.55377 453.49234
432.0 0.002315 419.48224 453.45950
418.0 0.002392 419.40112 453.23682
433.0 0.002309 419.31042 452.79559
420.0 0.002381 419.20999 452.13272
432.0 0.002315 419.09979 451.27036
409.0 0.002445 418.97995 450.25031
408.0 0.002451 418.85019 449.12665
421.0 0.002375 418.71063 447.95593
428.0 0.002336 418.56122 446.79263
432.0 0.002315 418.40207 445.68597
435.0 0.002299 418.23294 444.67706
414.0 0.002415 418.05396 443.80212
439.0 0.002278 417.86530 443.09131
430.0 0.002326 417.66663 442.56958
418.0 0.002392 417.45819 442.25974
427.0 0.002342 417.23999 442.18088
424.0 0.002358 417.01221 442.35013
433.0 0.002309 416.77457 442.78235
409.0 0.002445 416.52731 443.49023
412.0 0.002427 416.27069 444.48505
407.0 0.002457 416.00439 445.77420
399.0 0.002506 415.72870 447.36392
426.0 0.002347 415.44370 449.25867
444.0 0.002252 415.14969 451.46213
447.0 0.002237 414.84637 453.97726
425.0 0.002353 414.53406 456.80780
453.0 0.002208 414.21289 459.95471
448.0 0.002232 413.88324 463.41376
455.0 0.002198 413.54480 467.16843
446.0 0.002242 413.19794 471.18484
485.0 0.002062 412.84311 475.40601
459.0 0.002179 412.47995 479.74451
475.0 0.002105 412.10892 484.07916
518.0 0.001931 411.73019 488.25104
507.0 0.001972 411.34433 492.06580
485.0 0.002062 410.95090 495.29913
474.0 0.002110 410.55048 497.71948
484.0 0.002066 410.14362 499.11661
463.0 0.002160 409.72995 499.33908
469.0 0.002132 409.31000 498.32855
484.0 0.002066 408.88412 496.13272
489.0 0.002045 408.45288 492.89548
464.0 0.002155 408.01593 488.82529
442.0 0.002262 407.57394 484.15973
441.0 0.002268 407.12753 479.13077
458.0 0.002183 406.67642 473.94366
450.0 0.002222 406.22122 468.76877
432.0 0.002315 405.76236 463.73785
436.0 0.002294 405.30051 458.94614
456.0 0.002193 404.83539 454.45535
449.0 0.002227 404.36771 450.29813
470.0 0.002128 403.89789 446.48181
439.0 0.002278 403.42673 442.99301
409.0 0.002445 402.95389 439.80185
413.0 0.002421 402.48022 436.87241
422.0 0.002370 402.00656 434.16769
389.0 0.002571 401.53256 431.65579
427.0 0.002342 401.05911 429.31464
434.0 0.002304 400.58673 427.13327
415.0 0.002410 400.11621 425.10947
429.0 0.002331 399.64737 423.24551
423.0 0.002364 399.18109 421.54803
449.0 0.002227 398.71826 420.02557
386.0 0.002591 398.25870 418.68622
396.0 0.002525 397.80331 417.53912
405.0 0.002469 397.35266 416.59314
402.0 0.002488 396.90762 415.85818
396.0 0.002525 396.46814 415.34241
425.0 0.002353 396.03510 415.05356
422.0 0.002370 395.60944 414.99805
451.0 0.002217 395.19107 415.17853
433.0 0.002309 394.78098 415.59460
416.0 0.002404 394.37973 416.24078
406.0 0.002463 393.98828 417.10614
413.0 0.002421 393.60660 418.17227
441.0 0.002268 393.23566 419.41342
425.0 0.002353 392.87607 420.79489
462.0 0.002165 392.52872 422.27206
400.0 0.002500 392.19376 423.78827
461.0 0.002169 391.87201 425.27505
463.0 0.002160 391.56442 426.65338
425.0 0.002353 391.27109 427.83640
407.0 0.002457 390.99295 428.73907
452.0 0.002212 390.73059 429.28973
455.0 0.002198 390.48483 429.44373
491.0 0.002037 390.25592 429.19418
469.0 0.002132 390.04468 428.57578
439.0 0.002278 389.85184 427.65930
447.0 0.002237 389.67773 426.53802
415.0 0.002410 389.52310 425.31454
422.0 0.002370 389.38849 424.08777
401.0 0.002494 389.27457 422.94650
421.0 0.002375 389.18170 421.96426
431.0 0.002320 389.11053 421.19812
418.0 0.002392 389.06165 420.69009
406.0 0.002463 389.03537 420.46561
433.0 0.002309 389.03229 420.53516
425.0 0.002353 389.05286 420.89468
434.0 0.002304 389.09741 421.52359
441.0 0.002268 389.16647 422.38715
450.0 0.002222 389.26035 423.43445
428.0 0.002336 389.37933 424.59821
409.0 0.002445 389.52371 425.79703
435.0 0.002299 389.69388 426.93768
404.0 0.002475 389.88995 427.92139
379.0 0.002639 390.11197 428.65543
375.0 0.002667 390.36038 429.06589
415.0 0.002410 390.63510 429.10995
392.0 0.002551 390.93619 428.78348
418.0 0.002392 391.26328 428.11865
407.0 0.002457 391.61685 427.17618
416.0 0.002404 391.99649 426.03107
402.0 0.002488 392.40167 424.76031
421.0 0.002375 392.83267 423.43628
408.0 0.002451 393.28891 422.11853
407.0 0.002457 393.76990 420.85669
414.0 0.002415 394.27469 419.68787
407.0 0.002457 394.80350 418.64230
449.0 0.002227 395.35522 417.74152
415.0 0.002410 395.92859 417.00281
391.0 0.002558 396.52362 416.44104
383.0 0.002611 397.13882 416.06689
375.0 0.002667 397.77313 415.88919
407.0 0.002457 398.42471 415.91434
372.0 0.002688 399.09332 416.14938
399.0 0.002506 399.77689 416.59909
410.0 0.002439 400.47379 417.26999
439.0 0.002278 401.18173 418.16888
416.0 0.002404 401.89987 419.30740
392.0 0.002551 402.62561 420.69754
418.0 0.002392 403.35611 422.35489
422.0 0.002370 404.09015 424.29944
379.0 0.002639 404.82452 426.55209
414.0 0.002415 405.55652 429.13553
440.0 0.002273 406.28262 432.07281
443.0 0.002257 407.00073 435.38705
395.0 0.002532 407.70694 439.09708
446.0 0.002242 408.39719 443.21579
485.0 0.002062 409.06866 447.75018
431.0 0.002320 409.71677 452.69577
454.0 0.002203 410.33728 458.03488
465.0 0.002151 410.92511 463.73218
454.0 0.002203 411.47641 469.73376
455.0 0.002198 411.98557 475.96100
460.0 0.002174 412.44687 482.30865
481.0 0.002079 412.85538 488.64554
470.0 0.002128 413.20468 494.81326
452.0 0.002212 413.48843 500.63483
486.0 0.002058 413.69989 505.91830
501.0 0.001996 413.83234 510.46786
469.0 0.002132 413.87823 514.08881
506.0 0.001976 413.82977 516.59796
477.0 0.002096 413.67905 517.83698
467.0 0.002141 413.41721 517.68860
453.0 0.002208 413.03540 516.10046
467.0 0.002141 412.52466 513.10156
476.0 0.002101 411.87439 508.80222
517.0 0.001934 411.07455 503.38251
493.0 0.002028 410.11438 497.06268
467.0 0.002141 408.98349 490.07440
435.0 0.002299 407.66830 482.63193
478.0 0.002092 406.15726 474.92255
486.0 0.002058 404.43890 467.09744
424.0 0.002358 402.49701 459.26801
430.0 . . .
_pd_meas_number_of_points        6705
_pd_proc_number_of_points        6705

_reflns_number_total             225
_reflns_limit_h_min              0
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              6
_reflns_limit_l_min              0
_reflns_limit_l_max              5
_reflns_d_resolution_high        1.343
_reflns_d_resolution_low         15.850
#--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_2A_publ_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1970061'
loop_
_audit_author_name
_audit_author_address
'Magdalena Lozinska'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-01-23 downloaded from the CCDC.
;

_pd_block_id                     2019-07-01T12:48|2A|m|g

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2019-07-01T12:48
# start Validation Reply Form
_vrf_RADNW01_2A_publ             
;
PROBLEM: The radiation wavelength lies outside the expected range
RESPONSE: K-Alpha1 was used
;
_vrf_PLAT601_2A_publ             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .       6264 Ang**3
RESPONSE: Porous structure
;
_vrf_PLAT701_2A_publ             
;
PROBLEM: Bond    Calc   34.485(9), Rep    2.309(9), Dev..    3575.11 Sigma 
RESPONSE: Laboratory powder X-ray diffraction data
;
_vrf_PLAT702_2A_publ             
;
PROBLEM: Angle   Calc   77.13(14), Rep    134.4(5), Dev..     409.07 Sigma 
RESPONSE: Laboratory powder X-ray diffraction data
;
_vrf_PLAT722_2A_publ             
;
PROBLEM: Angle   Calc   56.42(15), Rep      180.00 Dev...     123.58 Degree
RESPONSE: Laboratory powder X-ray diffraction data
;
_vrf_PLAT902_2A_publ             
;
PROBLEM: No (Interpretable) Reflections Found in FCF ....     Please Check 
RESPONSE: ...
;
_vrf_PLAT041_2A_publ             
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check 
RESPONSE: ...
;

#=============================================================================
# 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               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_pd_char_colour                  white # use ICDD colour descriptions
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.01
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     19
_refine_ls_goodness_of_fit_all   1.30
_refine_ls_number_restraints     16
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate

_cell_measurement_temperature    298

_cell_special_details            
; ?
;

_geom_special_details            ?

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

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

# 8. Phase information from GSAS

_pd_phase_name                   'from C:/gsas/MyWork-GSAS/FAU/MML950/NaY.cif'
_cell_length_a                   24.78528(26)
_cell_length_b                   24.78528
_cell_length_c                   24.78528
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     15225.9(5)
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F d -3 m'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +z,+x,+y
3 +y,+z,+x
4 +x+1/4,+y+1/4,-z
5 -z,+x+1/4,+y+1/4
6 +y+1/4,-z,+x+1/4
7 -z+1/4,+x+1/2,-y+3/4
8 -y+3/4,-z+1/4,+x+1/2
9 +y+1/2,-z+1/4,-x+3/4
10 -x+3/4,+y+1/2,-z+1/4
11 -z+1/4,-x+3/4,+y+1/2
12 +x+1/2,-y+3/4,-z+1/4
13 +y,+x,+z
14 +z,+y,+x
15 +x,+z,+y
16 +y+1/4,+x+1/4,-z
17 -z,+y+1/4,+x+1/4
18 +x+1/4,-z,+y+1/4
19 -z+1/4,+y+1/2,-x+3/4
20 -x+3/4,-z+1/4,+y+1/2
21 +x+1/2,-z+1/4,-y+3/4
22 -y+3/4,+x+1/2,-z+1/4
23 -z+1/4,-y+3/4,+x+1/2
24 +y+1/2,-x+3/4,-z+1/4
-1 -x,-y,-z
-2 -z,-x,-y
-3 -y,-z,-x
-4 -x+3/4,-y+3/4,+z
-5 +z,-x+3/4,-y+3/4
-6 -y+3/4,+z,-x+3/4
-7 +z+3/4,-x+1/2,+y+1/4
-8 +y+1/4,+z+3/4,-x+1/2
-9 -y+1/2,+z+3/4,+x+1/4
-10 +x+1/4,-y+1/2,+z+3/4
-11 +z+3/4,+x+1/4,-y+1/2
-12 -x+1/2,+y+1/4,+z+3/4
-13 -y,-x,-z
-14 -z,-y,-x
-15 -x,-z,-y
-16 -y+3/4,-x+3/4,+z
-17 +z,-y+3/4,-x+3/4
-18 -x+3/4,+z,-y+3/4
-19 +z+3/4,-y+1/2,+x+1/4
-20 +x+1/4,+z+3/4,-y+1/2
-21 -x+1/2,+z+3/4,+y+1/4
-22 +y+1/4,-x+1/2,+z+3/4
-23 +z+3/4,+y+1/4,-x+1/2
-24 -y+1/2,+x+1/4,+z+3/4
101 +x,+y+1/2,+z+1/2
102 +z,+x+1/2,+y+1/2
103 +y,+z+1/2,+x+1/2
104 +x+1/4,+y+3/4,-z+1/2
105 -z,+x+3/4,+y+3/4
106 +y+1/4,-z+1/2,+x+3/4
107 -z+1/4,+x,-y+1/4
108 -y+3/4,-z+3/4,+x
109 +y+1/2,-z+3/4,-x+1/4
110 -x+3/4,+y,-z+3/4
111 -z+1/4,-x+1/4,+y
112 +x+1/2,-y+1/4,-z+3/4
113 +y,+x+1/2,+z+1/2
114 +z,+y+1/2,+x+1/2
115 +x,+z+1/2,+y+1/2
116 +y+1/4,+x+3/4,-z+1/2
117 -z,+y+3/4,+x+3/4
118 +x+1/4,-z+1/2,+y+3/4
119 -z+1/4,+y,-x+1/4
120 -x+3/4,-z+3/4,+y
121 +x+1/2,-z+3/4,-y+1/4
122 -y+3/4,+x,-z+3/4
123 -z+1/4,-y+1/4,+x
124 +y+1/2,-x+1/4,-z+3/4
-101 -x,-y+1/2,-z+1/2
-102 -z,-x+1/2,-y+1/2
-103 -y,-z+1/2,-x+1/2
-104 -x+3/4,-y+1/4,+z+1/2
-105 +z,-x+1/4,-y+1/4
-106 -y+3/4,+z+1/2,-x+1/4
-107 +z+3/4,-x,+y+3/4
-108 +y+1/4,+z+1/4,-x
-109 -y+1/2,+z+1/4,+x+3/4
-110 +x+1/4,-y,+z+1/4
-111 +z+3/4,+x+3/4,-y
-112 -x+1/2,+y+3/4,+z+1/4
-113 -y,-x+1/2,-z+1/2
-114 -z,-y+1/2,-x+1/2
-115 -x,-z+1/2,-y+1/2
-116 -y+3/4,-x+1/4,+z+1/2
-117 +z,-y+1/4,-x+1/4
-118 -x+3/4,+z+1/2,-y+1/4
-119 +z+3/4,-y,+x+3/4
-120 +x+1/4,+z+1/4,-y
-121 -x+1/2,+z+1/4,+y+3/4
-122 +y+1/4,-x,+z+1/4
-123 +z+3/4,+y+3/4,-x
-124 -y+1/2,+x+3/4,+z+1/4
201 +x+1/2,+y,+z+1/2
202 +z+1/2,+x,+y+1/2
203 +y+1/2,+z,+x+1/2
204 +x+3/4,+y+1/4,-z+1/2
205 -z+1/2,+x+1/4,+y+3/4
206 +y+3/4,-z,+x+3/4
207 -z+3/4,+x+1/2,-y+1/4
208 -y+1/4,-z+1/4,+x
209 +y,-z+1/4,-x+1/4
210 -x+1/4,+y+1/2,-z+3/4
211 -z+3/4,-x+3/4,+y
212 +x,-y+3/4,-z+3/4
213 +y+1/2,+x,+z+1/2
214 +z+1/2,+y,+x+1/2
215 +x+1/2,+z,+y+1/2
216 +y+3/4,+x+1/4,-z+1/2
217 -z+1/2,+y+1/4,+x+3/4
218 +x+3/4,-z,+y+3/4
219 -z+3/4,+y+1/2,-x+1/4
220 -x+1/4,-z+1/4,+y
221 +x,-z+1/4,-y+1/4
222 -y+1/4,+x+1/2,-z+3/4
223 -z+3/4,-y+3/4,+x
224 +y,-x+3/4,-z+3/4
-201 -x+1/2,-y,-z+1/2
-202 -z+1/2,-x,-y+1/2
-203 -y+1/2,-z,-x+1/2
-204 -x+1/4,-y+3/4,+z+1/2
-205 +z+1/2,-x+3/4,-y+1/4
-206 -y+1/4,+z,-x+1/4
-207 +z+1/4,-x+1/2,+y+3/4
-208 +y+3/4,+z+3/4,-x
-209 -y,+z+3/4,+x+3/4
-210 +x+3/4,-y+1/2,+z+1/4
-211 +z+1/4,+x+1/4,-y
-212 -x,+y+1/4,+z+1/4
-213 -y+1/2,-x,-z+1/2
-214 -z+1/2,-y,-x+1/2
-215 -x+1/2,-z,-y+1/2
-216 -y+1/4,-x+3/4,+z+1/2
-217 +z+1/2,-y+3/4,-x+1/4
-218 -x+1/4,+z,-y+1/4
-219 +z+1/4,-y+1/2,+x+3/4
-220 +x+3/4,+z+3/4,-y
-221 -x,+z+3/4,+y+3/4
-222 +y+3/4,-x+1/2,+z+1/4
-223 +z+1/4,+y+1/4,-x
-224 -y,+x+1/4,+z+1/4
301 +x+1/2,+y+1/2,+z
302 +z+1/2,+x+1/2,+y
303 +y+1/2,+z+1/2,+x
304 +x+3/4,+y+3/4,-z
305 -z+1/2,+x+3/4,+y+1/4
306 +y+3/4,-z+1/2,+x+1/4
307 -z+3/4,+x,-y+3/4
308 -y+1/4,-z+3/4,+x+1/2
309 +y,-z+3/4,-x+3/4
310 -x+1/4,+y,-z+1/4
311 -z+3/4,-x+1/4,+y+1/2
312 +x,-y+1/4,-z+1/4
313 +y+1/2,+x+1/2,+z
314 +z+1/2,+y+1/2,+x
315 +x+1/2,+z+1/2,+y
316 +y+3/4,+x+3/4,-z
317 -z+1/2,+y+3/4,+x+1/4
318 +x+3/4,-z+1/2,+y+1/4
319 -z+3/4,+y,-x+3/4
320 -x+1/4,-z+3/4,+y+1/2
321 +x,-z+3/4,-y+3/4
322 -y+1/4,+x,-z+1/4
323 -z+3/4,-y+1/4,+x+1/2
324 +y,-x+1/4,-z+1/4
-301 -x+1/2,-y+1/2,-z
-302 -z+1/2,-x+1/2,-y
-303 -y+1/2,-z+1/2,-x
-304 -x+1/4,-y+1/4,+z
-305 +z+1/2,-x+1/4,-y+3/4
-306 -y+1/4,+z+1/2,-x+3/4
-307 +z+1/4,-x,+y+1/4
-308 +y+3/4,+z+1/4,-x+1/2
-309 -y,+z+1/4,+x+1/4
-310 +x+3/4,-y,+z+3/4
-311 +z+1/4,+x+3/4,-y+1/2
-312 -x,+y+3/4,+z+3/4
-313 -y+1/2,-x+1/2,-z
-314 -z+1/2,-y+1/2,-x
-315 -x+1/2,-z+1/2,-y
-316 -y+1/4,-x+1/4,+z
-317 +z+1/2,-y+1/4,-x+3/4
-318 -x+1/4,+z+1/2,-y+3/4
-319 +z+1/4,-y,+x+1/4
-320 +x+3/4,+z+1/4,-y+1/2
-321 -x,+z+1/4,+y+1/4
-322 +y+3/4,-x,+z+3/4
-323 +z+1/4,+y+3/4,-x+1/2
-324 -y,+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
Na Na2 0.05539(32) 0.05539(32) 0.05539(32) 0.555(11) Uiso 0.045 32
Si SI1 0.12496(12) 0.94508(11) 0.03571(12) 0.71 Uiso 0.0060(4) 192
Al AL1 0.12496(12) 0.94508(11) 0.03571(12) 0.29 Uiso 0.0060(4) 192
O O1 0.17637(20) 0.17637(20) 0.96588(35) 1.0 Uiso 0.0060(4) 96
O O2 0.17846(22) 0.17846(22) 0.31876(28) 1.0 Uiso 0.0060(4) 96
O O3 0.25289(22) 0.25289(22) 0.14493(28) 1.0 Uiso 0.0060(4) 96
O O4 0.10637(19) 0.89363(19) 0.0 1.0 Uiso 0.0060(4) 96
Na Na3 0.23386(20) 0.23386(20) 0.23386(20) 0.950(11) Uiso 0.045 32
Na Na4 0.0 0.0 0.0 0.472(13) Uiso 0.045 16

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'Al0.14 Na0.15 O Si0.35'
_chemical_formula_weight         33.22
_cell_formula_units_Z            384

# 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
Na2 SI1 3.269(5) . 1_545 N
Na2 SI1 3.269(5) . 2_554 N
Na2 SI1 3.269(5) . 3_455 N
Na2 SI1 3.269(5) . 13_455 N
Na2 SI1 3.269(5) . 14_545 N
Na2 SI1 3.269(5) . 15_554 N
Na2 AL1 3.269(5) . 1_545 N
Na2 AL1 3.269(5) . 2_554 N
Na2 AL1 3.269(5) . 3_455 N
Na2 AL1 3.269(5) . 13_455 N
Na2 AL1 3.269(5) . 14_545 N
Na2 AL1 3.269(5) . 15_554 N
Na2 O1 2.309(9) . -105_444 N
Na2 O1 2.309(9) . -206_444 N
Na2 O1 2.309(9) . -304_444 N
Na2 O3 3.016(8) . -105_544 N
Na2 O3 3.016(8) . -206_454 N
Na2 O3 3.016(8) . -304_445 N
Na2 Na4 2.378(14) . 1_555 N
SI1 Na2 3.269(5) . 1_565 N
SI1 SI1 3.027(5) . -13_665 N
SI1 AL1 3.027(5) . -13_665 N
SI1 O1 1.663(4) . -206_454 N
SI1 O2 1.632(4) . 209_565 N
SI1 O3 1.6803(34) . -105_554 N
SI1 O4 1.6193(35) . 1_555 N
SI1 Na3 3.259(4) . -105_554 N
SI1 Na4 3.4969(29) . 1_565 N
AL1 Na2 3.269(5) . 1_565 N
AL1 SI1 3.027(5) . -13_665 N
AL1 AL1 3.128(6) . 14_555 N
AL1 AL1 3.177(6) . 15_564 N
AL1 AL1 3.027(5) . -13_665 N
AL1 AL1 3.131(6) . 119_555 N
AL1 O1 1.663(4) . -206_454 N
AL1 O2 1.632(4) . 209_565 N
AL1 O3 1.6803(34) . -105_554 N
AL1 O4 1.6193(35) . 1_555 N
AL1 Na3 3.259(4) . -105_554 N
AL1 Na4 3.4969(29) . 1_565 N
O1 Na2 2.309(9) . 111_556 N
O1 SI1 1.663(4) . 111_555 N
O1 SI1 1.663(4) . 220_555 N
O1 AL1 1.663(4) . 111_555 N
O1 AL1 1.663(4) . 220_555 N
O1 Na4 2.716(8) . 4_556 N
O2 SI1 1.632(4) . 107_556 N
O2 SI1 1.632(4) . 221_556 N
O2 AL1 1.632(4) . 107_556 N
O2 AL1 1.632(4) . 221_556 N
O2 Na3 2.863(7) . 1_555 N
O3 Na2 3.016(8) . 111_555 N
O3 SI1 1.6803(34) . 123_565 N
O3 SI1 1.6803(34) . 208_655 N
O3 AL1 1.6803(34) . 123_565 N
O3 AL1 1.6803(34) . 208_655 N
O3 Na3 2.303(7) . 1_555 N
O4 SI1 1.6193(35) . 1_555 N
O4 SI1 1.6193(35) . -13_665 N
O4 AL1 1.6193(35) . 1_555 N
O4 AL1 1.6193(35) . -13_665 N
Na3 SI1 3.259(4) . 107_556 N
Na3 SI1 3.259(4) . 123_565 N
Na3 SI1 3.259(4) . 208_655 N
Na3 SI1 3.259(4) . 221_556 N
Na3 SI1 3.259(4) . 312_565 N
Na3 SI1 3.259(4) . 322_655 N
Na3 AL1 3.259(4) . 107_556 N
Na3 AL1 3.259(4) . 123_565 N
Na3 AL1 3.259(4) . 208_655 N
Na3 AL1 3.259(4) . 221_556 N
Na3 AL1 3.259(4) . 312_565 N
Na3 AL1 3.259(4) . 322_655 N
Na3 O2 2.863(7) . 1_555 N
Na3 O2 2.863(7) . 2_555 N
Na3 O2 2.863(7) . 3_555 N
Na3 O3 2.303(7) . 1_555 N
Na3 O3 2.303(7) . 2_555 N
Na3 O3 2.303(7) . 3_555 N
Na4 Na2 2.378(14) . 1_555 N
Na4 Na2 2.378(14) . -1_555 N
Na4 SI1 3.4969(29) . 1_545 N
Na4 SI1 3.4969(29) . 2_554 N
Na4 SI1 3.4969(29) . 3_455 N
Na4 SI1 3.4969(29) . 13_455 N
Na4 SI1 3.4969(29) . 14_545 N
Na4 SI1 3.4969(29) . 15_554 N
Na4 SI1 3.4969(29) . -1_565 N
Na4 SI1 3.4969(29) . -2_556 N
Na4 SI1 3.4969(29) . -3_655 N
Na4 SI1 3.4969(29) . -13_655 N
Na4 SI1 3.4969(29) . -14_565 N
Na4 SI1 3.4969(29) . -15_556 N
Na4 AL1 3.4969(29) . 1_545 N
Na4 AL1 3.4969(29) . 2_554 N
Na4 AL1 3.4969(29) . 3_455 N
Na4 AL1 3.4969(29) . 13_455 N
Na4 AL1 3.4969(29) . 14_545 N
Na4 AL1 3.4969(29) . 15_554 N
Na4 AL1 3.4969(29) . -1_565 N
Na4 AL1 3.4969(29) . -2_556 N
Na4 AL1 3.4969(29) . -3_655 N
Na4 AL1 3.4969(29) . -13_655 N
Na4 AL1 3.4969(29) . -14_565 N
Na4 AL1 3.4969(29) . -15_556 N
Na4 O1 2.716(8) . 105_644 N
Na4 O1 2.716(8) . -105_444 N
Na4 O1 2.716(8) . 206_464 N
Na4 O1 2.716(8) . -206_444 N
Na4 O1 2.716(8) . 304_446 N
Na4 O1 2.716(8) . -304_444 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
AL1 Na2 AL1 113.27(19) 1_545 . 2_554 N
AL1 Na2 AL1 113.27(19) 1_545 . 3_455 N
AL1 Na2 AL1 149.3(5) 1_545 . 13_455 N
AL1 Na2 AL1 57.17(13) 1_545 . 14_545 N
AL1 Na2 AL1 58.14(12) 1_545 . 15_554 N
AL1 Na2 O1 134.4(5) 1_545 . -105_344 N
AL1 Na2 O1 28.63(6) 1_545 . -206_434 N
AL1 Na2 O1 85.25(17) 1_545 . -304_443 N
AL1 Na2 Na4 74.66(23) 1_545 . 1_555 N
AL1 Na2 AL1 113.27(19) 2_554 . 3_455 N
AL1 Na2 AL1 58.14(12) 2_554 . 13_455 N
AL1 Na2 AL1 149.3(5) 2_554 . 14_545 N
AL1 Na2 AL1 57.17(13) 2_554 . 15_554 N
AL1 Na2 O1 85.25(17) 2_554 . -105_344 N
AL1 Na2 O1 134.4(5) 2_554 . -206_434 N
AL1 Na2 O1 28.63(6) 2_554 . -304_443 N
AL1 Na2 Na4 74.66(23) 2_554 . 1_555 N
AL1 Na2 AL1 57.17(13) 3_455 . 13_455 N
AL1 Na2 AL1 58.14(12) 3_455 . 14_545 N
AL1 Na2 AL1 149.3(5) 3_455 . 15_554 N
AL1 Na2 O1 28.63(6) 3_455 . -105_344 N
AL1 Na2 O1 85.25(17) 3_455 . -206_434 N
AL1 Na2 O1 134.4(5) 3_455 . -304_443 N
AL1 Na2 Na4 74.66(23) 3_455 . 1_555 N
AL1 Na2 AL1 113.27(19) 13_455 . 14_545 N
AL1 Na2 AL1 113.27(19) 13_455 . 15_554 N
AL1 Na2 O1 28.63(6) 13_455 . -105_344 N
AL1 Na2 O1 134.4(5) 13_455 . -206_434 N
AL1 Na2 O1 85.25(17) 13_455 . -304_443 N
AL1 Na2 Na4 74.66(23) 13_455 . 1_555 N
AL1 Na2 AL1 113.27(19) 14_545 . 15_554 N
AL1 Na2 O1 85.25(17) 14_545 . -105_344 N
AL1 Na2 O1 28.63(6) 14_545 . -206_434 N
AL1 Na2 O1 134.4(5) 14_545 . -304_443 N
AL1 Na2 Na4 74.66(23) 14_545 . 1_555 N
AL1 Na2 O1 134.4(5) 15_554 . -105_344 N
AL1 Na2 O1 85.25(17) 15_554 . -206_434 N
AL1 Na2 O1 28.63(6) 15_554 . -304_443 N
AL1 Na2 Na4 74.66(23) 15_554 . 1_555 N
O1 Na2 O1 109.7(4) -105_344 . -206_434 N
O1 Na2 O1 109.7(4) -105_344 . -304_443 N
O1 Na2 Na4 70.8(4) -105_344 . 1_555 N
O1 Na2 O1 109.7(4) -206_434 . -304_443 N
O1 Na2 Na4 70.8(4) -206_434 . 1_555 N
O1 Na2 Na4 70.8(4) -304_443 . 1_555 N
O1 SI1 O2 112.3(4) -206_444 . 209_353 N
O1 SI1 O3 108.0(4) -206_444 . -105_454 N
O1 SI1 O4 109.6(4) -206_444 . 1_555 N
O2 SI1 O3 103.4(4) 209_353 . -105_454 N
O2 SI1 O4 111.3(4) 209_353 . 1_555 N
O3 SI1 O4 112.15(33) -105_454 . 1_555 N
Na2 AL1 O1 41.69(30) 1_565 . -206_444 N
Na2 AL1 O2 121.5(4) 1_565 . 209_353 N
Na2 AL1 O3 66.32(28) 1_565 . -105_454 N
Na2 AL1 O4 126.2(4) 1_565 . 1_555 N
Na2 AL1 Na3 90.41(25) 1_565 . -105_454 N
O1 AL1 O2 112.3(4) -206_444 . 209_353 N
O1 AL1 O3 108.0(4) -206_444 . -105_454 N
O1 AL1 O4 109.6(4) -206_444 . 1_555 N
O1 AL1 Na3 123.37(29) -206_444 . -105_454 N
O2 AL1 O3 103.4(4) 209_353 . -105_454 N
O2 AL1 O4 111.3(4) 209_353 . 1_555 N
O2 AL1 Na3 61.43(27) 209_353 . -105_454 N
O3 AL1 O4 112.15(33) -105_454 . 1_555 N
O3 AL1 Na3 41.97(24) -105_454 . -105_454 N
O4 AL1 Na3 125.43(27) 1_555 . -105_454 N
Na2 O1 SI1 109.68(32) 111_534 . 111_533 N
Na2 O1 SI1 109.68(32) 111_534 . 220_443 N
Na2 O1 AL1 109.68(32) 111_444 . 111_443 N
Na2 O1 AL1 109.68(32) 111_444 . 220_353 N
Na2 O1 Na4 55.8(4) 111_434 . 4_556 N
SI1 O1 SI1 140.2(7) 111_533 . 220_443 N
SI1 O1 AL1 0.0 111_443 . 111_443 N
SI1 O1 AL1 140.2(7) 111_443 . 220_353 N
SI1 O1 Na4 103.34(30) 111_433 . 4_556 N
SI1 O1 AL1 140.2(7) 220_353 . 111_443 N
SI1 O1 AL1 0.0 220_353 . 220_353 N
SI1 O1 Na4 103.34(30) 220_343 . 4_556 N
AL1 O1 AL1 140.2(7) 111_443 . 220_353 N
AL1 O1 Na4 103.34(30) 111_433 . 4_556 N
AL1 O1 Na4 103.34(30) 220_343 . 4_556 N
SI1 O2 SI1 147.1(6) 107_534 . 221_444 N
SI1 O2 AL1 0.0 107_444 . 107_444 N
SI1 O2 AL1 147.1(6) 107_444 . 221_354 N
SI1 O2 AL1 147.1(6) 221_354 . 107_444 N
SI1 O2 AL1 0.0 221_354 . 221_354 N
AL1 O2 AL1 147.1(6) 107_444 . 221_354 N
SI1 O3 SI1 141.9(5) 123_543 . 208_543 N
SI1 O3 AL1 0.0 123_453 . 123_453 N
SI1 O3 AL1 141.9(5) 123_453 . 208_453 N
SI1 O3 Na3 108.82(26) 123_443 . 1_555 N
SI1 O3 AL1 141.9(5) 208_453 . 123_453 N
SI1 O3 AL1 0.0 208_453 . 208_453 N
SI1 O3 Na3 108.82(26) 208_443 . 1_555 N
AL1 O3 AL1 141.9(5) 123_453 . 208_453 N
AL1 O3 Na3 108.82(26) 123_443 . 1_555 N
AL1 O3 Na3 108.82(26) 208_443 . 1_555 N
SI1 O4 SI1 138.3(5) 1_555 . -13_665 N
SI1 O4 AL1 0.0 1_555 . 1_555 N
SI1 O4 AL1 138.3(5) 1_555 . -13_665 N
SI1 O4 AL1 138.3(5) -13_665 . 1_555 N
SI1 O4 AL1 0.0 -13_665 . -13_665 N
AL1 O4 AL1 138.3(5) 1_555 . -13_665 N
AL1 Na3 AL1 150.79(32) 107_444 . 123_453 N
AL1 Na3 AL1 113.87(13) 107_444 . 208_453 N
AL1 Na3 AL1 57.42(11) 107_444 . 221_354 N
AL1 Na3 AL1 113.87(13) 107_444 . 312_354 N
AL1 Na3 AL1 58.33(12) 107_444 . 322_444 N
AL1 Na3 O3 135.83(31) 107_434 . 1_555 N
AL1 Na3 O3 85.21(11) 107_434 . 2_555 N
AL1 Na3 O3 29.21(6) 107_434 . 3_555 N
AL1 Na3 AL1 58.33(12) 123_453 . 208_453 N
AL1 Na3 AL1 113.87(13) 123_453 . 221_354 N
AL1 Na3 AL1 57.42(11) 123_453 . 312_354 N
AL1 Na3 AL1 113.87(13) 123_453 . 322_444 N
AL1 Na3 O3 29.21(6) 123_443 . 1_555 N
AL1 Na3 O3 85.21(11) 123_443 . 2_555 N
AL1 Na3 O3 135.83(31) 123_443 . 3_555 N
AL1 Na3 AL1 150.79(32) 208_453 . 221_354 N
AL1 Na3 AL1 113.87(13) 208_453 . 312_354 N
AL1 Na3 AL1 57.42(11) 208_453 . 322_444 N
AL1 Na3 O3 29.21(6) 208_443 . 1_555 N
AL1 Na3 O3 135.83(31) 208_443 . 2_555 N
AL1 Na3 O3 85.21(11) 208_443 . 3_555 N
AL1 Na3 AL1 58.33(12) 221_354 . 312_354 N
AL1 Na3 AL1 113.87(13) 221_354 . 322_444 N
AL1 Na3 O3 135.83(31) 221_344 . 1_555 N
AL1 Na3 O3 29.21(6) 221_344 . 2_555 N
AL1 Na3 O3 85.21(11) 221_344 . 3_555 N
AL1 Na3 AL1 150.79(32) 312_354 . 322_444 N
AL1 Na3 O3 85.21(11) 312_344 . 1_555 N
AL1 Na3 O3 29.21(6) 312_344 . 2_555 N
AL1 Na3 O3 135.83(31) 312_344 . 3_555 N
AL1 Na3 O3 85.21(11) 322_434 . 1_555 N
AL1 Na3 O3 135.83(31) 322_434 . 2_555 N
AL1 Na3 O3 29.21(6) 322_434 . 3_555 N
O3 Na3 O3 110.49(28) 1_555 . 2_555 N
O3 Na3 O3 110.49(28) 1_555 . 3_555 N
O3 Na3 O3 110.49(28) 2_555 . 3_555 N
Na2 Na4 Na2 180.0 1_555 . -1_555 N
Na2 Na4 O1 126.59(17) 1_555 . 105_644 N
Na2 Na4 O1 53.41(17) 1_555 . -105_344 N
Na2 Na4 O1 126.59(17) 1_555 . 206_464 N
Na2 Na4 O1 53.41(17) 1_555 . -206_434 N
Na2 Na4 O1 126.59(17) 1_555 . 304_446 N
Na2 Na4 O1 53.41(17) 1_555 . -304_443 N
Na2 Na4 O1 53.41(17) -1_555 . 105_644 N
Na2 Na4 O1 126.59(17) -1_555 . -105_344 N
Na2 Na4 O1 53.41(17) -1_555 . 206_464 N
Na2 Na4 O1 126.59(17) -1_555 . -206_434 N
Na2 Na4 O1 53.41(17) -1_555 . 304_446 N
Na2 Na4 O1 126.59(17) -1_555 . -304_443 N
O1 Na4 O1 180.0 105_644 . -105_344 N
O1 Na4 O1 88.11(24) 105_644 . 206_464 N
O1 Na4 O1 91.89(24) 105_644 . -206_434 N
O1 Na4 O1 88.11(24) 105_644 . 304_446 N
O1 Na4 O1 91.89(24) 105_644 . -304_443 N
O1 Na4 O1 91.89(24) -105_344 . 206_464 N
O1 Na4 O1 88.11(24) -105_344 . -206_434 N
O1 Na4 O1 91.89(24) -105_344 . 304_446 N
O1 Na4 O1 88.11(24) -105_344 . -304_443 N
O1 Na4 O1 180.0 206_464 . -206_434 N
O1 Na4 O1 88.11(24) 206_464 . 304_446 N
O1 Na4 O1 91.89(24) 206_464 . -304_443 N
O1 Na4 O1 91.89(24) -206_434 . 304_446 N
O1 Na4 O1 88.11(24) -206_434 . -304_443 N
O1 Na4 O1 180.0 304_446 . -304_443 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                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_measurement_device_type  STOE
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

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

# 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     ?

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

_diffrn_radiation_monochromator  ?

# 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
Na 55.696 0.000 0.000 4.76260 3.28500 3.17360 8.84220 1.26740 0.31360 1.11280
129.424 0.67600 International_Tables_Vol_C
Si 136.32 0.000 0.000 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100
81.6937 1.14070 International_Tables_Vol_C
Al 55.68 0.000 0.000 6.42020 3.03870 1.90020 0.74260 1.59360 31.5472 1.96460
85.0886 1.11510 International_Tables_Vol_C
O 384.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_wavelength     1.54056
_diffrn_radiation_type           'Cu K\a'
_pd_proc_ls_prof_R_factor        0.0285
_pd_proc_ls_prof_wR_factor       0.0395
_pd_proc_ls_prof_wR_expected     0.0305
_refine_ls_R_Fsqd_factor         0.05006

_pd_proc_ls_background_function  
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    801.000     2:   -631.091     3:    49.8104     4:    251.088    
      5:   -145.330     6:   -54.5236     7:    98.0294     8:   -6.60751    
      9:   -88.5447    10:    80.2960    11:  -0.349151    12:   -51.9492    
     13:    43.0181    14:    4.07791    15:   -34.9505    16:    18.5436    
     17:    20.1888    18:   -38.1887    19:    21.2387    20:    5.52044    
     21:   -17.1284    22:    9.58915    23:   -1.49221    24:   -1.84635    
     25:   -1.84439    26:    6.68583    27:   -8.10016    28:   0.232274    
     29:    8.90779    30:   -12.4139    31:    6.18321    32:   -1.64429    
     33:    2.94009    34:   -7.54644    35:    6.34141    36:   -5.29897    
;

_exptl_absorpt_process_details   
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_T_max  1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min   1.00000
_gsas_exptl_extinct_corr_T_max   1.00000

_pd_proc_ls_profile_function     
;
 CW Profile function number 3 with  19 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.
 #1(GU)   =   11.666 #2(GV)   =    4.732 #3(GW)   =   26.500
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =    0.000
 #7(S/L)  =   0.0217 #8(H/L)  =   0.0287
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.024 #15(L22) =    0.091 #16(L33) =    0.236
 #17(L12) =   -0.019 #18(L13) =   -0.011 #19(L23) =   -0.053
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_info_datetime           2019-07-01T12:48:18
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        3.0
_pd_meas_2theta_range_max        69.99
_pd_meas_2theta_range_inc        0.01
_pd_proc_2theta_range_min        3.01848
_pd_proc_2theta_range_max        70.00848
_pd_proc_2theta_range_inc        0.01

loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1145.0 0.000873 1194.99512 1194.99512
1142.0 0.000876 1183.95667 1183.95667
1130.0 0.000885 1174.09534 1174.09534
1173.0 0.000853 1165.33691 1165.33691
1168.0 0.000856 1157.61060 1157.61060
1136.0 0.000880 1150.84863 1150.84863
1141.0 0.000876 1144.98645 1144.98645
1144.0 0.000874 1139.96277 1139.96277
1116.0 0.000896 1135.71875 1135.71875
1120.0 0.000893 1132.19910 1132.19910
1141.0 0.000876 1129.35071 1129.35071
1183.0 0.000845 1127.12317 1127.12317
1175.0 0.000851 1125.46875 1125.46875
1140.0 0.000877 1124.34192 1124.34192
1092.0 0.000916 1123.69971 1123.69971
1103.0 0.000907 1123.50146 1123.50146
1159.0 0.000863 1123.70825 1123.70825
1137.0 0.000880 1124.28369 1124.28369
1127.0 0.000887 1125.19312 1125.19312
1110.0 0.000901 1126.40393 1126.40393
1165.0 0.000858 1127.88513 1127.88513
1225.0 0.000816 1129.60779 1129.60779
1165.0 0.000858 1131.54456 1131.54456
1101.0 0.000908 1133.66968 1133.66968
1196.0 0.000836 1135.95886 1135.95886
1159.0 0.000863 1138.38953 1138.38953
1175.0 0.000851 1140.94031 1140.94031
1237.0 0.000808 1143.59131 1143.59131
1153.0 0.000867 1146.32397 1146.32397
1211.0 0.000826 1149.12097 1149.12097
1161.0 0.000861 1151.96619 1151.96619
1124.0 0.000890 1154.84436 1154.84436
1227.0 0.000815 1157.74194 1157.74194
1205.0 0.000830 1160.64575 1160.64575
1187.0 0.000842 1163.54419 1163.54419
1124.0 0.000890 1166.42603 1166.42603
1123.0 0.000890 1169.28149 1169.28149
1164.0 0.000859 1172.10120 1172.10120
1208.0 0.000828 1174.87708 1174.87708
1141.0 0.000876 1177.60132 1177.60132
1169.0 0.000855 1180.26721 1180.26721
1120.0 0.000893 1182.86853 1182.86853
1149.0 0.000870 1185.39990 1185.39990
1197.0 0.000835 1187.85657 1187.85657
1192.0 0.000839 1190.23401 1190.23401
1152.0 0.000868 1192.52881 1192.52881
1213.0 0.000824 1194.73779 1194.73779
1178.0 0.000849 1196.85828 1196.85828
1173.0 0.000853 1198.88806 1198.88806
1219.0 0.000820 1200.82568 1200.82568
1206.0 0.000829 1202.66943 1202.66943
1195.0 0.000837 1204.41895 1204.41895
1183.0 0.000845 1206.07324 1206.07324
1151.0 0.000869 1207.63245 1207.63245
1178.0 0.000849 1209.09656 1209.09656
1193.0 0.000838 1210.46619 1210.46619
1156.0 0.000865 1211.74194 1211.74194
1180.0 0.000847 1212.92493 1212.92493
1149.0 0.000870 1214.01636 1214.01636
1180.0 0.000847 1215.01758 1215.01758
1168.0 0.000856 1215.93042 1215.93042
1212.0 0.000825 1216.75684 1216.75684
1167.0 0.000857 1217.49866 1217.49866
1246.0 0.000803 1218.15833 1218.15833
1195.0 0.000837 1218.73792 1218.73792
1206.0 0.000829 1219.24023 1219.24023
1139.0 0.000878 1219.66760 1219.66760
1156.0 0.000865 1220.02295 1220.02295
1226.0 0.000816 1220.30884 1220.30884
1242.0 0.000805 1220.52844 1220.52844
1214.0 0.000824 1220.68445 1220.68445
1181.0 0.000847 1220.78003 1220.78003
1253.0 0.000798 1220.81824 1220.81824
1244.0 0.000804 1220.80212 1220.80212
1159.0 0.000863 1220.73486 1220.73486
1215.0 0.000823 1220.61951 1220.61951
1237.0 0.000808 1220.45935 1220.45935
1237.0 0.000808 1220.25757 1220.25757
1246.0 0.000803 1220.01733 1220.01733
1202.0 0.000832 1219.74182 1219.74182
1216.0 0.000822 1219.43408 1219.43408
1218.0 0.000821 1219.09729 1219.09729
1234.0 0.000810 1218.73474 1218.73474
1236.0 0.000809 1218.34937 1218.34937
1217.0 0.000822 1217.94421 1217.94421
1185.0 0.000844 1217.52234 1217.52234
1268.0 0.000789 1217.08679 1217.08679
1162.0 0.000861 1216.64038 1216.64038
1232.0 0.000812 1216.18604 1216.18604
1229.0 0.000814 1215.72656 1215.72656
1186.0 0.000843 1215.26477 1215.26477
1194.0 0.000838 1214.80322 1214.80322
1206.0 0.000829 1214.34473 1214.34473
1238.0 0.000808 1213.89185 1213.89185
1225.0 0.000816 1213.44690 1213.44690
1241.0 0.000806 1213.01257 1213.01257
1193.0 0.000838 1212.59106 1212.59106
1261.0 0.000793 1212.18481 1212.18481
1238.0 0.000808 1211.79590 1211.79590
1204.0 0.000831 1211.42664 1211.42664
1259.0 0.000794 1211.07886 1211.07886
1190.0 0.000840 1210.75476 1210.75476
1254.0 0.000797 1210.45618 1210.45618
1304.0 0.000767 1210.18494 1210.18494
1234.0 0.000810 1209.94275 1209.94275
1215.0 0.000823 1209.73145 1209.73145
1165.0 0.000858 1209.55261 1209.55261
1160.0 0.000862 1209.40759 1209.40759
1235.0 0.000810 1209.29797 1209.29797
1208.0 0.000828 1209.22522 1209.22522
1251.0 0.000799 1209.19031 1209.19031
1304.0 0.000767 1209.19482 1209.19482
1227.0 0.000815 1209.23962 1209.23962
1250.0 0.000800 1209.32581 1209.32581
1203.0 0.000831 1209.45447 1209.45447
1283.0 0.000779 1209.62634 1209.62634
1169.0 0.000855 1209.84253 1209.84253
1232.0 0.000812 1210.10352 1210.10352
1235.0 0.000810 1210.41016 1210.41016
1249.0 0.000801 1210.76306 1210.76306
1228.0 0.000814 1211.16272 1211.16272
1219.0 0.000820 1211.60962 1211.60962
1214.0 0.000824 1212.10400 1212.10400
1248.0 0.000801 1212.64661 1212.64661
1224.0 0.000817 1213.23730 1213.23730
1280.0 0.000781 1213.87659 1213.87659
1229.0 0.000814 1214.56445 1214.56445
1275.0 0.000784 1215.30103 1215.30103
1244.0 0.000804 1216.08643 1216.08643
1256.0 0.000796 1216.92041 1216.92041
1283.0 0.000779 1217.80322 1217.80322
1304.0 0.000767 1218.73425 1218.73425
1249.0 0.000801 1219.71387 1219.71387
1231.0 0.000812 1220.74133 1220.74133
1234.0 0.000810 1221.81665 1221.81665
1230.0 0.000813 1222.93933 1222.93933
1193.0 0.000838 1224.10913 1224.10913
1225.0 0.000816 1225.32532 1225.32532
1281.0 0.000781 1226.58777 1226.58777
1226.0 0.000816 1227.89563 1227.89563
1259.0 0.000794 1229.24854 1229.24854
1236.0 0.000809 1230.64575 1230.64575
1262.0 0.000792 1232.08679 1232.08679
1266.0 0.000790 1233.57080 1233.57080
1246.0 0.000803 1235.09717 1235.09717
1255.0 0.000797 1236.66504 1236.66504
1253.0 0.000798 1238.27368 1238.27368
1273.0 0.000786 1239.92224 1239.92224
1271.0 0.000787 1241.60999 1241.60999
1253.0 0.000798 1243.33582 1243.33582
1305.0 0.000766 1245.09912 1245.09912
1289.0 0.000776 1246.89868 1246.89868
1257.0 0.000796 1248.73364 1248.73364
1188.0 0.000842 1250.60315 1250.60315
1270.0 0.000787 1252.50598 1252.50598
1253.0 0.000798 1254.44128 1254.44128
1269.0 0.000788 1256.40808 1256.40808
1300.0 0.000769 1258.40515 1258.40515
1249.0 0.000801 1260.43152 1260.43152
1260.0 0.000794 1262.48608 1262.48608
1288.0 0.000776 1264.56763 1264.56763
1243.0 0.000805 1266.67529 1266.67529
1251.0 0.000799 1268.80786 1268.80786
1269.0 0.000788 1270.96411 1270.96411
1272.0 0.000786 1273.14294 1273.14294
1313.0 0.000762 1275.34338 1275.34338
1310.0 0.000763 1277.56396 1277.56396
1304.0 0.000767 1279.80383 1279.80383
1275.0 0.000784 1282.06165 1282.06165
1269.0 0.000788 1284.33643 1284.33643
1277.0 0.000783 1286.62671 1286.62671
1324.0 0.000755 1288.93164 1288.93164
1305.0 0.000766 1291.24988 1291.24988
1242.0 0.000805 1293.58032 1293.58032
1336.0 0.000749 1295.92188 1322.78296
1327.0 0.000754 1298.27332 1325.57849
1267.0 0.000789 1300.63342 1328.39404
1264.0 0.000791 1303.00110 1331.22913
1330.0 0.000752 1305.37524 1334.08289
1284.0 0.000779 1307.75464 1336.95459
1225.0 0.000816 1310.13831 1339.84363
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1414.0 0.000707 1367.89233 1381.63208
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1405.0 0.000712 1370.72925 1393.27002
1397.0 0.000716 1370.95813 1394.75586
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1387.0 0.000721 1371.41235 1398.37720
1394.0 0.000717 1371.63782 1400.66736
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1445.0 0.000692 1372.30676 1410.95776
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1449.0 0.000690 1372.96521 1430.57190
1455.0 0.000687 1373.18225 1440.39856
1540.0 0.000649 1373.39819 1452.36304
1521.0 0.000657 1373.61292 1466.75391
1519.0 0.000658 1373.82642 1483.83142
1507.0 0.000664 1374.03870 1503.81213
1593.0 0.000628 1374.24976 1526.85742
1549.0 0.000646 1374.45959 1553.06848
1575.0 0.000635 1374.66821 1582.49023
1703.0 0.000587 1374.87561 1615.12085
1687.0 0.000593 1375.08191 1650.92761
1676.0 0.000597 1375.28687 1689.86292
1778.0 0.000562 1375.49060 1731.88232
1784.0 0.000561 1375.69312 1776.95886
1895.0 0.000528 1375.89441 1825.09656
1921.0 0.000521 1376.09448 1876.34058
1976.0 0.000506 1376.29321 1930.78491
1896.0 0.000527 1376.49072 1988.57983
1984.0 0.000504 1376.68701 2049.93677
2074.0 0.000482 1376.88208 2115.13428
2158.0 0.000463 1377.07581 2184.52661
2216.0 0.000451 1377.26819 2258.55591
2235.0 0.000447 1377.45947 2337.76685
2339.0 0.000428 1377.64929 2422.83154
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2578.0 0.000388 1378.02527 2614.03223
2644.0 0.000378 1378.21130 2722.45264
2744.0 0.000364 1378.39600 2841.38452
2972.0 0.0003365 1378.57947 2972.68872
3105.0 0.0003221 1378.76147 3118.55103
3091.0 0.0003235 1378.94226 3281.44116
3394.0 0.0002946 1379.12170 3463.98950
3599.0 0.0002779 1379.29968 3668.75220
3836.0 0.0002607 1379.47644 3897.83496
4010.0 0.0002494 1379.65186 4152.36768
4325.0 0.0002312 1379.82593 4431.84863
4594.0 0.0002177 1379.99854 4733.41992
4936.0 0.0002026 1380.16980 5051.17969
5089.0 0.0001965 1380.33972 5375.67041
5546.0 0.0001803 1380.50818 5693.70752
5936.0 0.0001685 1380.67529 5988.67969
6273.0 0.0001594 1380.84094 6241.40625
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6643.0 0.0001505 1381.16809 6539.57617
6657.0 0.0001502 1381.32947 6549.07617
6678.0 0.0001497 1381.48950 6449.52197
6248.0 0.0001601 1381.64795 6238.93896
6016.0 0.0001662 1381.80505 5925.72461
5518.0 0.0001812 1381.96069 5528.38867
5064.0 0.0001975 1382.11475 5072.70508
4571.0 0.0002188 1382.26746 4587.32764
4145.0 0.0002413 1382.41858 4099.65576
3676.0 0.0002720 1382.56824 3633.00293
3182.0 0.0003143 1382.71631 3205.11792
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1365.0 0.000733 1387.12219 1406.30957
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1379.0 0.000725 1388.18018 1399.31665
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1542.0 0.000649 1384.98792 1594.28369
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2045.0 0.000489 1384.04419 1967.04590
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2242.0 0.000446 1383.61108 2206.56787
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2605.0 0.000384 1383.00745 2636.13965
2783.0 0.000359 1382.85205 2772.38330
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3299.0 0.0003031 1382.37537 3288.07886
3479.0 0.0002874 1382.21313 3505.62598
3673.0 0.0002723 1382.04907 3750.60229
4135.0 0.0002418 1381.88330 4024.46997
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4825.0 0.0002073 1381.37634 5000.35205
5204.0 0.0001922 1381.20410 5353.74121
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6033.0 0.0001658 1379.77161 6214.05273
5768.0 0.0001734 1379.58594 5865.61865
5256.0 0.0001903 1379.39905 5433.86084
4896.0 0.0002042 1379.21069 4947.74414
4277.0 0.0002338 1379.02100 4438.17676
3889.0 0.0002571 1378.83008 3933.94678
3382.0 0.0002957 1378.63782 3458.96411
2987.0 0.0003348 1378.44434 3030.77173
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1447.0 0.000691 1371.74548 1484.70081
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1481.0 0.000675 1370.86365 1525.28186
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1341.0 0.000746 1353.54749 1355.69641
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1340.0 0.000746 1351.20337 1351.74011
1324.0 0.000755 1351.26343 1351.83533
1357.0 0.000737 1351.32642 1351.93945
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1324.0 0.000755 1351.60754 1352.50195
1333.0 0.000750 1351.68506 1352.70264
1385.0 0.000722 1351.76550 1352.94153
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1345.0 0.000743 1352.11646 1354.49670
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1348.0 0.000742 1352.41016 1356.65662
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1342.0 0.000745 1353.44751 1371.64697
1361.0 0.000735 1353.57715 1374.38696
1379.0 0.000725 1353.70959 1377.43774
1363.0 0.000734 1353.84497 1380.84680
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1435.0 0.000697 1356.57898 1454.29248
1452.0 0.000689 1356.76489 1447.65857
1483.0 0.000674 1356.95349 1439.34509
1392.0 0.000718 1357.14490 1429.92993
1452.0 0.000689 1357.33899 1420.02466
1443.0 0.000693 1357.53589 1410.19604
1412.0 0.000708 1357.73547 1400.91357
1397.0 0.000716 1357.93774 1392.52319
1410.0 0.000709 1358.14282 1385.24048
1348.0 0.000742 1358.35046 1379.15796
1319.0 0.000758 1358.56079 1374.26379
1425.0 0.000702 1358.77393 1370.46851
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1400.0 0.000714 1359.20801 1370.23486
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1314.0 0.000761 1359.65271 1368.07117
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1369.0 0.000730 1360.33948 1367.29919
1319.0 0.000758 1360.57373 1367.36218
1358.0 0.000736 1360.81055 1367.50500
1341.0 0.000746 1361.04993 1367.70178
1351.0 0.000740 1361.29187 1367.93567
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1358.0 0.000736 1362.03308 1368.77441
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1347.0 0.000742 1363.58447 1370.81665
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1358.0 0.000736 1364.39392 1371.97937
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1326.0 0.000754 1365.22559 1373.23132
1335.0 0.000749 1365.50769 1373.66858
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1370.0 0.000730 1366.07935 1374.57397
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1387.0 0.000721 1370.99402 1383.57043
1364.0 0.000733 1371.32104 1384.26331
1368.0 0.000731 1371.65015 1384.97583
1409.0 0.000710 1371.98169 1385.70947
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1338.0 0.000747 1372.98950 1388.04700
1323.0 0.000756 1373.32996 1388.87646
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1380.0 0.000725 1377.58691 1401.63062
1385.0 0.000722 1377.95569 1403.01807
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1413.0 0.000708 1382.94312 1431.92102
1433.0 0.000698 1383.34143 1436.13306
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1501.0 0.000666 1384.54858 1454.50024
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1511.0 0.000662 1385.36377 1475.15588
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1786.0 0.000560 1387.85815 1635.12317
1820.0 0.000549 1388.28088 1685.55225
1886.0 0.000530 1388.70581 1745.38977
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2061.0 0.000485 1389.99255 1990.68555
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2327.0 0.000430 1390.86060 2218.87134
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2984.0 0.0003351 1392.62073 2882.78711
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3337.0 0.0002997 1393.51294 3356.27563
3616.0 0.0002765 1393.96204 3638.30688
3852.0 0.0002596 1394.41321 3953.33154
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4748.0 0.0002106 1395.77869 5087.16943
5298.0 0.0001888 1396.23792 5509.86230
5727.0 0.0001746 1396.69910 5935.94727
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7039.0 0.0001421 1398.09485 7039.03174
7180.0 0.0001393 1398.56421 7270.32813
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7334.0 0.0001364 1399.98425 7258.66846
7081.0 0.0001412 1400.46167 6990.98535
6598.0 0.0001516 1400.94116 6605.33057
6079.0 0.0001645 1401.42261 6127.40479
5575.0 0.0001794 1401.90613 5589.56396
5013.0 0.0001995 1402.39172 5025.46875
4329.0 0.0002310 1402.87939 4465.79785
3935.0 0.0002541 1403.36902 3935.68872
3513.0 0.0002847 1403.86084 3453.58838
3034.0 0.0003296 1404.35461 3031.06885
2767.0 0.000361 1404.85046 2673.30322
2502.0 0.000400 1405.34839 2380.04102
2253.0 0.000444 1405.84839 2146.90601
2077.0 0.000481 1406.35046 1966.81323
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1850.0 0.000541 1407.36084 1731.72729
1792.0 0.000558 1407.86914 1659.93494
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1376.0 0.000727 1424.12329 1448.03650
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1511.0 0.000662 1442.48352 1451.68945
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1420.0 0.000704 1443.78967 1452.54688
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1443.0 0.000693 1445.76917 1453.94202
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1421.0 0.000704 1448.44678 1455.89905
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1512.0 0.000661 1458.17676 1463.74365
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1447.0 0.000691 1465.48193 1470.18396
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1445.0 0.000692 1475.44531 1475.59644
1523.0 0.000657 1476.23425 1476.38855
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1484.0 0.000674 1481.03699 1481.21240
1432.0 0.000698 1481.84912 1482.02869
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1435.0 0.000697 1485.13110 1485.32861
1449.0 0.000690 1485.96008 1486.16272
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1484.0 0.000674 1487.62817 1487.84155
1519.0 0.000658 1488.46741 1488.68665
1529.0 0.000654 1489.31006 1489.53540
1508.0 0.000663 1490.15613 1490.38794
1467.0 0.000682 1491.00574 1491.24426
1458.0 0.000686 1491.85852 1492.10413
1477.0 0.000677 1492.71497 1492.96826
1566.0 0.000639 1493.57495 1493.83618
1491.0 0.000671 1494.43835 1494.70801
1480.0 0.000676 1495.30518 1495.58386
1528.0 0.000654 1496.17566 1496.46387
1488.0 0.000672 1497.04944 1497.34778
1506.0 0.000664 1497.92700 1498.23608
1509.0 0.000663 1498.80786 1499.12854
1503.0 0.000665 1499.69214 1500.02527
1481.0 0.000675 1500.58020 1500.92676
1483.0 0.000674 1501.47168 1501.83276
1471.0 0.000680 1502.36682 1502.74365
1493.0 0.000670 1503.26538 1503.65955
1493.0 0.000670 1504.16760 1504.58093
1495.0 0.000669 1505.07336 1505.50818
1554.0 0.000644 1505.98267 1506.44202
1496.0 0.000668 1506.89539 1507.38306
1432.0 0.000698 1507.81189 1508.33313
1573.0 0.000636 1508.73193 1509.29321
1527.0 0.000655 1509.65564 1510.26575
1537.0 0.000651 1510.58289 1511.25281
1482.0 0.000675 1511.51367 1512.25806
1530.0 0.000654 1512.44812 1513.28516
1447.0 0.000691 1513.38623 1514.33862
1585.0 0.000631 1514.32764 1515.42358
1526.0 0.000655 1515.27295 1516.54651
1510.0 0.000662 1516.22180 1517.71326
1498.0 0.000668 1517.17432 1518.93127
1474.0 0.000678 1518.13037 1520.20752
1494.0 0.000669 1519.09009 1521.55005
1518.0 0.000659 1520.05347 1522.96680
1519.0 0.000658 1521.02039 1524.46619
1541.0 0.000649 1521.99097 1526.05750
1457.0 0.000686 1522.96497 1527.75049
1495.0 0.000669 1523.94275 1529.55652
1539.0 0.000650 1524.92419 1531.48730
1551.0 0.000645 1525.90930 1533.55554
1541.0 0.000649 1526.89795 1535.77368
1535.0 0.000651 1527.89026 1538.15259
1563.0 0.000640 1528.88623 1540.69873
1582.0 0.000632 1529.88586 1543.41223
1560.0 0.000641 1530.88879 1546.28174
1536.0 0.000651 1531.89551 1549.28369
1533.0 0.000652 1532.90588 1552.37646
1584.0 0.000631 1533.91992 1555.50024
1522.0 0.000657 1534.93750 1558.57568
1461.0 0.000684 1535.95874 1561.50732
1499.0 0.000667 1536.98352 1564.18677
1527.0 0.000655 1538.01196 1566.50085
1556.0 0.000643 1539.04370 1568.34009
1567.0 0.000638 1540.07922 1569.61328
1503.0 0.000665 1541.11841 1570.26099
1589.0 0.000629 1542.16113 1570.27234
1601.0 0.000625 1543.20740 1569.69592
1617.0 0.000618 1544.25732 1568.63660
1616.0 0.000619 1545.31067 1567.23816
1521.0 0.000657 1546.36768 1565.65845
1547.0 0.000646 1547.42810 1564.04553
1547.0 0.000646 1548.49194 1562.52539
1605.0 0.000623 1549.55957 1561.19458
1541.0 0.000649 1550.63062 1560.11804
1598.0 0.000626 1551.70520 1559.33240
1556.0 0.000643 1552.78333 1558.84802
1527.0 0.000655 1553.86487 1558.65491
1565.0 0.000639 1554.94995 1558.72803
1554.0 0.000644 1556.03857 1559.03357
1545.0 0.000647 1557.13025 1559.53284
1536.0 0.000651 1558.22571 1560.88696
1554.0 0.000644 1559.32458 1561.68115
1641.0 0.000609 1560.42688 1562.56836
1505.0 0.000664 1561.53271 1563.52478
1529.0 0.000654 1562.64185 1564.53149
1595.0 0.000627 1563.75427 1565.57446
1561.0 0.000641 1564.87024 1566.64441
1542.0 0.000649 1565.98926 1567.73364
1535.0 0.000651 1567.11194 1568.83838
1580.0 0.000633 1568.23792 1569.95508
1572.0 0.000636 1569.36719 1571.08179
1544.0 0.000648 1570.49976 1572.21692
1588.0 0.000630 1571.63562 1573.36011
1509.0 0.000663 1572.77478 1574.51086
1583.0 0.000632 1573.91724 1575.66846
1529.0 0.000654 1575.06287 1576.83264
1615.0 0.000619 1576.21155 1578.00342
1568.0 0.000638 1577.36365 1579.18066
1563.0 0.000640 1578.51892 1580.36414
1571.0 0.000637 1579.67737 1581.55396
1564.0 0.000639 1580.83899 1582.75012
1572.0 0.000636 1582.00378 1583.95251
1678.0 0.000596 1583.17163 1585.16113
1583.0 0.000632 1584.34265 1586.37598
1533.0 0.000652 1585.51636 1587.59692
1550.0 0.000645 1586.69348 1588.82446
1537.0 0.000651 1587.87366 1590.05872
1582.0 0.000632 1589.05676 1591.29956
1563.0 0.000640 1590.24304 1592.54736
1605.0 0.000623 1591.43213 1593.80176
1635.0 0.000612 1592.62415 1595.06348
1655.0 0.000604 1593.81921 1596.33252
1603.0 0.000624 1595.01685 1597.60876
1516.0 0.000660 1596.21765 1598.89319
1552.0 0.000644 1597.42126 1600.18567
1604.0 0.000623 1598.62769 1601.48669
1639.0 0.000610 1599.83691 1602.79626
1588.0 0.000630 1601.04907 1604.11548
1563.0 0.000640 1602.26392 1605.44421
1554.0 0.000644 1603.48145 1606.78308
1547.0 0.000646 1604.70166 1608.13281
1601.0 0.000625 1605.92432 1609.49365
1628.0 0.000614 1607.14990 1610.86682
1612.0 0.000620 1608.37805 1612.25305
1627.0 0.000615 1609.60889 1613.65308
1570.0 0.000637 1610.84216 1615.06799
1644.0 0.000608 1612.07813 1616.49902
1641.0 0.000609 1613.31653 1617.94739
1670.0 0.000599 1614.55737 1619.41479
1622.0 0.000617 1615.80042 1620.90295
1556.0 0.000643 1617.04614 1622.41467
1676.0 0.000597 1618.29431 1623.95288
1615.0 0.000619 1619.54468 1625.52136
1628.0 0.000614 1620.79749 1627.12573
1609.0 0.000622 1622.05261 1628.77319
1693.0 0.000591 1623.30994 1630.47412
1688.0 0.000592 1624.56958 1632.24292
1670.0 0.000599 1625.83105 1634.10010
1730.0 0.000578 1627.09497 1636.07471
1582.0 0.000632 1628.36108 1638.20557
1575.0 0.000635 1629.62915 1640.54529
1613.0 0.000620 1630.89941 1643.16382
1605.0 0.000623 1632.17163 1646.15039
1620.0 0.000617 1633.44580 1649.61707
1708.0 0.000585 1634.72192 1653.70081
1722.0 0.000581 1636.00000 1658.56445
1709.0 0.000585 1637.27966 1664.39612
1692.0 0.000591 1638.56152 1671.40906
1717.0 0.000582 1639.84509 1679.83875
1731.0 0.000578 1641.13049 1689.93921
1701.0 0.000588 1642.41748 1701.98169
1718.0 0.000582 1643.70630 1716.25317
1768.0 0.000566 1644.99670 1733.05676
1759.0 0.000569 1646.28870 1752.71826
1872.0 0.000534 1647.58203 1775.59290
1779.0 0.000562 1648.87720 1802.07263
1916.0 0.000522 1650.17383 1832.58289
1914.0 0.000522 1651.47192 1867.56580
1900.0 0.000526 1652.77136 1907.44263
1931.0 0.000518 1654.07227 1952.55261
1968.0 0.000508 1655.37439 2003.06860
2008.0 0.000498 1656.67786 2058.89111
2080.0 0.000481 1657.98230 2119.52222
2175.0 0.000460 1659.28821 2183.93848
2225.0 0.000449 1660.59521 2250.48096
2300.0 0.000435 1661.90344 2316.81323
2347.0 0.000426 1663.21252 2379.95874
2405.0 0.000416 1664.52283 2436.44678
2511.0 0.000398 1665.83411 2482.54810
2506.0 0.000399 1667.14624 2514.60522
2487.0 0.000402 1668.45935 2529.44873
2540.0 0.000394 1669.77295 2524.88159
2503.0 0.000400 1671.08765 2500.17749
2451.0 0.000408 1672.40308 2456.42993
2391.0 0.000418 1673.71924 2396.55640
2420.0 0.000413 1675.03601 2324.85205
2241.0 0.000446 1676.35339 2246.22583
2146.0 0.000466 1677.67139 2165.58325
2116.0 0.000473 1678.98987 2087.13745
1990.0 0.000503 1680.30859 2014.22449
1922.0 0.000520 1681.62793 1949.15881
1952.0 0.000512 1682.94775 1893.23975
1819.0 0.000550 1684.26782 1846.85864
1747.0 0.000572 1685.58813 1809.67444
1735.0 0.000576 1686.90869 1780.82581
1812.0 0.000552 1688.22949 1759.14697
1764.0 0.000567 1689.55029 1743.35693
1764.0 0.000567 1690.87097 1732.20789
1728.0 0.000579 1692.19189 1724.58264
1754.0 0.000570 1693.51282 1719.54346
1701.0 0.000588 1694.83362 1716.34729
1732.0 0.000577 1696.15442 1714.43176
1745.0 0.000573 1697.47485 1713.38940
1743.0 0.000574 1698.79517 1712.93567
1807.0 0.000553 1700.11511 1712.87756
1741.0 0.000574 1701.43481 1713.08838
1682.0 0.000595 1702.75378 1713.48523
1724.0 0.000580 1704.07263 1714.01611
1676.0 0.000597 1705.39099 1715.59631
1739.0 0.000575 1706.70862 1716.31812
1698.0 0.000589 1708.02588 1717.10291
1661.0 0.000602 1709.34229 1717.93970
1659.0 0.000603 1710.65808 1718.82141
1733.0 0.000577 1711.97302 1719.74146
1703.0 0.000587 1713.28699 1720.69543
1710.0 0.000585 1714.60022 1721.67969
1730.0 0.000578 1715.91248 1722.69043
1748.0 0.000572 1717.22388 1723.72522
1809.0 0.000553 1718.53418 1724.78101
1730.0 0.000578 1719.84338 1725.85608
1745.0 0.000573 1721.15137 1726.94824
1691.0 0.000591 1722.45825 1728.05627
1745.0 0.000573 1723.76355 1729.17773
1784.0 0.000561 1725.06763 1730.31201
1751.0 0.000571 1726.37061 1731.45801
1701.0 0.000588 1727.67188 1732.61414
1720.0 0.000581 1728.97180 1733.77966
1714.0 0.000583 1730.27002 1734.95361
1759.0 0.000569 1731.56677 1736.13538
1706.0 0.000586 1732.86182 1737.32410
1733.0 0.000577 1734.15515 1738.51904
1746.0 0.000573 1735.44641 1739.71936
1705.0 0.000587 1736.73608 1740.92517
1748.0 0.000572 1738.02380 1742.13562
1769.0 0.000565 1739.30957 1743.35034
1782.0 0.000561 1740.59326 1744.56860
1757.0 0.000569 1741.87500 1745.79053
1698.0 0.000589 1743.15454 1747.01550
1807.0 0.000553 1744.43188 1748.24292
1749.0 0.000572 1745.70667 1749.47253
1772.0 0.000564 1746.97937 1750.70471
1777.0 0.000563 1748.24976 1751.93860
1746.0 0.000573 1749.51770 1753.17432
1726.0 0.000579 1750.78308 1754.41113
1752.0 0.000571 1752.04602 1755.64941
1792.0 0.000558 1753.30627 1756.88855
1781.0 0.000561 1754.56372 1758.12866
1710.0 0.000585 1755.81836 1759.36926
1654.0 0.000605 1757.07043 1760.61060
1728.0 0.000579 1758.31958 1761.85229
1711.0 0.000584 1759.56580 1763.09412
1769.0 0.000565 1760.80908 1764.33643
1782.0 0.000561 1762.04932 1765.57849
1755.0 0.000570 1763.28650 1766.82068
1778.0 0.000562 1764.52039 1768.06274
1806.0 0.000554 1765.75122 1769.30457
1746.0 0.000573 1766.97852 1770.54602
1813.0 0.000552 1768.20251 1771.78711
1750.0 0.000571 1769.42322 1773.02795
1755.0 0.000570 1770.64050 1774.26831
1739.0 0.000575 1771.85425 1775.50830
1782.0 0.000561 1773.06433 1776.74780
1813.0 0.000552 1774.27075 1777.98657
1760.0 0.000568 1775.47363 1779.22510
1863.0 0.000537 1776.67236 1780.46289
1785.0 0.000560 1777.86755 1781.70044
1805.0 0.000554 1779.05884 1782.93738
1810.0 0.000552 1780.24609 1784.17395
1762.0 0.000568 1781.42944 1785.41003
1828.0 0.000547 1782.60864 1786.64575
1754.0 0.000570 1783.78369 1787.88135
1839.0 0.000544 1784.95459 1789.11658
1778.0 0.000562 1786.12109 1790.35156
1817.0 0.000550 1787.28333 1791.58679
1838.0 0.000544 1788.44128 1792.82214
1830.0 0.000546 1789.59485 1794.05774
1817.0 0.000550 1790.74377 1795.29358
1811.0 0.000552 1791.88818 1796.53003
1753.0 0.000570 1793.02808 1797.76758
1753.0 0.000570 1794.16309 1799.00562
1828.0 0.000547 1795.29358 1800.24524
1876.0 0.000533 1796.41882 1801.48584
1759.0 0.000569 1797.53955 1802.72876
1787.0 0.000560 1798.65540 1803.97375
1815.0 0.000551 1799.76611 1805.22083
1795.0 0.000557 1800.87183 1806.47095
1770.0 0.000565 1801.97253 1807.72473
1787.0 0.000560 1803.06799 1808.98193
1742.0 0.000574 1804.15820 1810.24353
1883.0 0.000531 1805.24292 1811.50964
1807.0 0.000553 1806.32251 1812.78162
1798.0 0.000556 1807.39673 1814.05994
1803.0 0.000555 1808.46545 1815.34509
1817.0 0.000550 1809.52869 1816.63831
1868.0 0.000535 1810.58630 1817.94031
1846.0 0.000542 1811.63831 1819.25220
1859.0 0.000538 1812.68457 1820.57532
1844.0 0.000542 1813.72498 1821.91077
1818.0 0.000550 1814.75964 1823.26001
1825.0 0.000548 1815.78845 1824.62500
1792.0 0.000558 1816.81128 1826.00720
1756.0 0.000569 1817.82825 1827.40906
1805.0 0.000554 1818.83899 1828.83252
1810.0 0.000552 1819.84375 1830.28027
1850.0 0.000541 1820.84229 1831.75549
1868.0 0.000535 1821.83459 1833.26160
1769.0 0.000565 1822.82043 1834.80249
1826.0 0.000548 1823.80017 1836.38330
1821.0 0.000549 1824.77344 1838.01001
1871.0 0.000534 1825.74036 1839.69019
1801.0 0.000555 1826.70056 1841.43323
1843.0 0.000543 1827.65442 1843.25208
1867.0 0.000536 1828.60156 1845.16321
1929.0 0.000518 1829.54199 1847.18933
1871.0 0.000534 1830.47546 1849.36035
1857.0 0.000539 1831.40247 1851.71729
1870.0 0.000535 1832.32251 1854.31287
1895.0 0.000528 1833.23572 1857.21777
1892.0 0.000529 1834.14197 1860.52258
1893.0 0.000528 1835.04114 1864.34241
1933.0 0.000517 1835.93323 1868.82092
1892.0 0.000529 1836.81836 1874.13477
1934.0 0.000517 1837.69592 1880.49597
1937.0 0.000516 1838.56665 1888.15759
1866.0 0.000536 1839.42993 1897.41272
1957.0 0.000511 1840.28589 1908.59839
1945.0 0.000514 1841.13464 1922.09521
1993.0 0.000502 1841.97571 1938.32324
1966.0 0.000509 1842.80945 1957.74109
2000.0 0.000500 1843.63550 1980.83496
2050.0 0.000488 1844.45410 2008.11243
2052.0 0.000487 1845.26489 2040.09058
2091.0 0.000478 1846.06799 2077.27783
2200.0 0.000455 1846.86353 2120.24512
2147.0 0.000466 1847.65112 2169.14722
2236.0 0.000447 1848.43091 2224.28442
2285.0 0.000438 1849.20288 2285.61206
2275.0 0.000440 1849.96680 2352.76318
2441.0 0.000410 1850.72278 2424.95483
2491.0 0.000401 1851.47058 2500.88623
2627.0 0.000381 1852.21033 2578.68188
2680.0 0.000373 1852.94202 2655.88916
2851.0 0.000351 1853.66553 2729.51221
2855.0 0.0003503 1854.38062 2796.09497
2945.0 0.0003396 1855.08765 2851.88574
3010.0 0.0003322 1855.78625 2892.79932
3044.0 0.0003285 1856.47644 2915.90625
3129.0 0.0003196 1857.15808 2918.16748
3099.0 0.0003227 1857.83142 2898.15430
3045.0 0.0003284 1858.49622 2856.27466
2806.0 0.000356 1859.15247 2795.17236
2806.0 0.000356 1859.80005 2718.64087
2663.0 0.000376 1860.43896 2632.01855
2614.0 0.000383 1861.06934 2540.55957
2534.0 0.000395 1861.69080 2448.97314
2409.0 0.000415 1862.30359 2361.08594
2342.0 0.000427 1862.90747 2279.73608
2226.0 0.000449 1863.50244 2206.80200
2210.0 0.000452 1864.08862 2143.29102
2122.0 0.000471 1864.66577 2089.46631
2117.0 0.000472 1865.23401 2044.99683
2026.0 0.000494 1865.79309 2009.11963
1985.0 0.000504 1866.34326 1980.80322
1975.0 0.000506 1866.88416 1958.88928
1981.0 0.000505 1867.41577 1942.21375
1931.0 0.000518 1867.93835 1929.69226
1848.0 0.000541 1868.45178 1920.37268
1856.0 0.000539 1868.95581 1913.45959
1938.0 0.000516 1869.45056 1908.31775
1950.0 0.000513 1869.93604 1904.45789
1946.0 0.000514 1870.41199 1901.51563
1859.0 0.000538 1870.87878 1899.22791
1893.0 0.000528 1871.33582 1897.40894
1942.0 0.000515 1871.78333 1895.93042
1975.0 0.000506 1872.22156 1894.70508
1825.0 0.000548 1872.65002 1893.67224
1873.0 0.000534 1873.06897 1892.79150
1893.0 0.000528 1873.47827 1892.03369
1901.0 0.000526 1873.87793 1891.37805
1902.0 0.000526 1874.26794 1890.80908
1898.0 0.000527 1874.64807 1890.31445
1844.0 0.000542 1875.01843 1889.88440
1855.0 0.000539 1875.37915 1889.51123
1923.0 0.000520 1875.72998 1889.18774
1851.0 0.000540 1876.07092 1888.90820
1903.0 0.000525 1876.40186 1888.66724
1880.0 0.000532 1876.72302 1888.46094
1870.0 0.000535 1877.03418 1888.28479
1988.0 0.000503 1877.33545 1888.13574
1874.0 0.000534 1877.62646 1888.01013
1897.0 0.000527 1877.90759 1887.90576
1877.0 0.000533 1878.17871 1887.82019
1860.0 0.000538 1878.43970 1887.75110
1812.0 0.000552 1878.69055 1887.69678
1882.0 0.000531 1878.93127 1887.65552
1951.0 0.000513 1879.16174 1887.62549
1905.0 0.000525 1879.38208 1887.60583
1923.0 0.000520 1879.59204 1887.59521
1912.0 0.000523 1879.79199 1887.59302
1852.0 0.000540 1879.98157 1887.59802
1911.0 0.000523 1880.16077 1887.60962
1887.0 0.000530 1880.32983 1887.62756
1887.0 0.000530 1880.48840 1887.65112
1908.0 0.000524 1880.63672 1887.68042
1910.0 0.000524 1880.77454 1887.71521
1897.0 0.000527 1880.90210 1887.75623
1859.0 0.000538 1881.01917 1887.80383
1861.0 0.000537 1881.12573 1887.85962
1920.0 0.000521 1881.22192 1887.92603
1922.0 0.000520 1881.30750 1888.00586
1879.0 0.000532 1881.38269 1888.10510
1923.0 0.000520 1881.44727 1888.23108
1915.0 0.000522 1881.50134 1888.39490
1822.0 0.000549 1881.54492 1888.61194
1826.0 0.000548 1881.57788 1888.90247
1878.0 0.000532 1881.60034 1889.29382
1801.0 0.000555 1881.61218 1889.82068
1893.0 0.000528 1881.61328 1890.52637
1840.0 0.000543 1881.60388 1891.46375
1885.0 0.000531 1881.58374 1892.69604
1927.0 0.000519 1881.55298 1894.29651
1898.0 0.000527 1881.51160 1896.34985
1935.0 0.000517 1881.45959 1898.95117
1913.0 0.000523 1881.39673 1902.20508
1866.0 0.000536 1881.32324 1906.22729
1856.0 0.000539 1881.23901 1911.14124
1814.0 0.000551 1881.14417 1917.07642
1896.0 0.000527 1881.03845 1924.16443
1881.0 0.000532 1880.92200 1932.53003
1971.0 0.000507 1880.79480 1942.27832
1927.0 0.000519 1880.65698 1953.47668
1933.0 0.000517 1880.50842 1966.12671
1961.0 0.000510 1880.34875 1980.13611
2011.0 0.000497 1880.17859 1995.28894
1950.0 0.000513 1879.99756 2011.21826
2088.0 0.000479 1879.80579 2027.39343
2061.0 0.000485 1879.60327 2043.12402
2028.0 0.000493 1879.38977 2057.58569
2137.0 0.000468 1879.16553 2069.87134
2124.0 0.000471 1878.93054 2079.06470
2111.0 0.000474 1878.68469 2084.33447
2105.0 0.000475 1878.42810 2085.04858
2000.0 0.000500 1878.16064 2080.89673
2042.0 0.000490 1877.88232 2071.99316
1971.0 0.000507 1877.59326 2058.91333
2021.0 0.000495 1877.29333 2042.61987
1981.0 0.000505 1876.98267 2024.29785
1983.0 0.000504 1876.66113 2005.17212
1972.0 0.000507 1876.32886 1986.36340
1989.0 0.000503 1875.98572 1968.80054
1975.0 0.000506 1875.63184 1953.18042
1918.0 0.000521 1875.26697 1939.96106
1903.0 0.000525 1874.89148 1929.37805
1926.0 0.000519 1874.50513 1921.47986
1978.0 0.000506 1874.10803 1916.17627
1928.0 0.000519 1873.70007 1913.28687
1905.0 0.000525 1873.28137 1912.58826
1926.0 0.000519 1872.85193 1913.84924
1916.0 0.000522 1872.41162 1916.85291
1865.0 0.000536 1871.96069 1921.40454
1861.0 0.000537 1871.49890 1927.32666
1917.0 0.000522 1871.02637 1934.44678
1858.0 0.000538 1870.54309 1942.57776
1943.0 0.000515 1870.04919 1951.49744
1984.0 0.000504 1869.54456 1960.92883
1973.0 0.000507 1869.02917 1970.53040
1941.0 0.000515 1868.50305 1979.89111
1945.0 0.000514 1867.96631 1988.53687
2053.0 0.000487 1867.41895 1995.94873
1940.0 0.000515 1866.86084 2001.59167
1908.0 0.000524 1866.29211 2004.95801
1967.0 0.000508 1865.71265 2005.62439
2002.0 0.000500 1865.12280 2003.32593
1942.0 0.000515 1864.52222 1998.02917
1919.0 0.000521 1863.91101 1989.97815
1904.0 0.000525 1863.28931 1979.67224
1944.0 0.000514 1862.65686 1967.92358
1941.0 0.000515 1862.01416 1955.16235
1968.0 0.000508 1861.36072 1942.19885
1873.0 0.000534 1860.69678 1929.59326
1840.0 0.000543 1860.02246 1917.77405
1917.0 0.000522 1859.33777 1907.03503
1834.0 0.000545 1858.64246 1897.54492
1868.0 0.000535 1857.93665 1889.36182
1917.0 0.000522 1857.22058 1882.45569
1896.0 0.000527 1856.49402 1875.80432
1856.0 0.000539 1855.75708 1871.13159
1888.0 0.000530 1855.00989 1867.33923
1906.0 0.000525 1854.25232 1864.26453
1850.0 0.000541 1853.48462 1861.75500
1830.0 0.000546 1852.70642 1859.67639
1855.0 0.000539 1851.91797 1857.91736
1867.0 0.000536 1851.11926 1856.38904
1887.0 0.000530 1850.31042 1855.02332
1833.0 0.000546 1849.49146 1853.77002
1864.0 0.000536 1848.66211 1852.59351
1912.0 0.000523 1847.82275 1851.46826
1910.0 0.000524 1846.97339 1850.37793
1826.0 0.000548 1846.11389 1849.31042
1855.0 0.000539 1845.24426 1848.25830
1820.0 0.000549 1844.36462 1847.21606
1813.0 0.000552 1843.47498 1846.18054
1818.0 0.000550 1842.57544 1845.14893
1794.0 0.000557 1841.66577 1844.11926
1932.0 0.000518 1840.74634 1843.09045
1772.0 0.000564 1839.81702 1842.06104
1824.0 0.000548 1838.87793 1841.03040
1890.0 0.000529 1837.92896 1839.99731
1925.0 0.000519 1836.97009 1841.36121
1853.0 0.000540 1836.00146 1840.35083
1863.0 0.000537 1835.02307 1839.33691
1829.0 0.000547 1834.03516 1838.31934
1820.0 0.000549 1833.03735 1837.29736
1760.0 0.000568 1832.03003 1836.27063
1880.0 0.000532 1831.01331 1835.23926
1792.0 0.000558 1829.98682 1834.20264
1873.0 0.000534 1828.95081 1833.16040
1858.0 0.000538 1827.90527 1832.11279
1829.0 0.000547 1826.85022 1831.05945
1838.0 0.000544 1825.78589 1830.00012
1763.0 0.000567 1824.71204 1828.93494
1769.0 0.000565 1823.62891 1827.86377
1816.0 0.000551 1822.53662 1826.78662
1840.0 0.000543 1821.43494 1825.70337
1850.0 0.000541 1820.32385 1824.61365
1816.0 0.000551 1819.20361 1823.51782
1740.0 0.000575 1818.07422 1822.41577
1753.0 0.000570 1816.93567 1821.30762
1783.0 0.000561 1815.78809 1820.19336
1804.0 0.000554 1814.63147 1819.07300
1841.0 0.000543 1813.46582 1817.94641
1833.0 0.000546 1812.29138 1816.81396
1825.0 0.000548 1811.10779 1815.67554
1846.0 0.000542 1809.91528 1814.53113
1805.0 0.000554 1808.71411 1813.38123
1860.0 0.000538 1807.50378 1812.22510
1903.0 0.000525 1806.28491 1811.06372
1823.0 0.000549 1805.05737 1809.89709
1788.0 0.000559 1803.82104 1808.72510
1860.0 0.000538 1802.57629 1807.54822
1761.0 0.000568 1801.32288 1806.36646
1811.0 0.000552 1800.06079 1805.17981
1810.0 0.000552 1798.79016 1803.98877
1798.0 0.000556 1797.51111 1802.79333
1830.0 0.000546 1796.22363 1801.59424
1727.0 0.000579 1794.92786 1800.39148
1719.0 0.000582 1793.62366 1799.18542
1817.0 0.000550 1792.31128 1797.97656
1852.0 0.000540 1790.99072 1796.76526
1804.0 0.000554 1789.66174 1795.55188
1850.0 0.000541 1788.32471 1794.33716
1768.0 0.000566 1786.97961 1793.12158
1806.0 0.000554 1785.62646 1791.90613
1782.0 0.000561 1784.26514 1790.69153
1820.0 0.000549 1782.89600 1789.47913
1782.0 0.000561 1781.51892 1788.27039
1792.0 0.000558 1780.13428 1787.06824
1763.0 0.000567 1778.74146 1785.87463
1837.0 0.000544 1777.34094 1784.69482
1836.0 0.000545 1775.93262 1783.53442
1834.0 0.000545 1774.51672 1782.40295
1796.0 0.000557 1773.09314 1781.31287
1791.0 0.000558 1771.66211 1780.28149
1773.0 0.000564 1770.22339 1779.33154
1819.0 0.000550 1768.77759 1778.49512
1838.0 0.000544 1767.32410 1777.81152
1671.0 0.000598 1765.86316 1777.33154
1826.0 0.000548 1764.39502 1777.11841
1775.0 0.000563 1762.91943 1777.24841
1761.0 0.000568 1761.43677 1777.81250
1798.0 0.000556 1759.94690 1778.91638
1788.0 0.000559 1758.44995 1780.68127
1886.0 0.000530 1756.94617 1783.24231
1787.0 0.000560 1755.43506 1786.74622
1804.0 0.000554 1753.91711 1791.34888
1822.0 0.000549 1752.39221 1797.20703
1799.0 0.000556 1750.86035 1804.46924
1836.0 0.000545 1749.32178 1813.25989
1897.0 0.000527 1747.77649 1823.65991
1895.0 0.000528 1746.22437 1835.67957
1893.0 0.000528 1744.66577 1849.22961
1835.0 0.000545 1743.10083 1864.09070
1833.0 0.000546 1741.52893 1879.88660
1846.0 0.000542 1739.95068 1896.07092
1865.0 0.000536 1738.36597 1911.92920
1914.0 0.000522 1736.77490 1926.60303
2025.0 0.000494 1735.17749 1939.13843
1944.0 0.000514 1733.57385 1948.55750
1880.0 0.000532 1731.96399 1954.06079
1895.0 0.000528 1730.34827 1954.71045
1909.0 0.000524 1728.72620 1950.20300
1922.0 0.000520 1727.09802 1940.56128
1911.0 0.000523 1725.46387 1926.29224
2005.0 0.000499 1723.82373 1908.32935
1808.0 0.000553 1722.17786 1887.86987
1766.0 0.000566 1720.52600 1866.17651
1873.0 0.000534 1718.86853 1844.41638
1840.0 0.000543 1717.20557 1823.56201
1827.0 0.000547 1715.53662 1804.34167
1829.0 0.000547 1713.86206 1787.23022
1797.0 0.000556 1712.18213 1772.46094
1817.0 0.000550 1710.49646 1760.05957
1859.0 0.000538 1708.80554 1749.89160
1750.0 0.000571 1707.10925 1741.71301
1715.0 0.000583 1705.40747 1735.22229
1744.0 0.000573 1703.70056 1730.10352
1689.0 0.000592 1701.98877 1726.05701
1699.0 0.000589 1700.27148 1722.81958
1761.0 0.000568 1698.54907 1720.17517
1760.0 0.000568 1696.82166 1717.79700
1702.0 0.000588 1695.08923 1715.87720
1703.0 0.000587 1693.35205 1714.16638
1698.0 0.000589 1691.60974 1712.60327
1751.0 0.000571 1689.86279 1711.14783
1725.0 0.000580 1688.11145 1709.77527
1758.0 0.000569 1686.35498 1708.46936
1706.0 0.000586 1684.59387 1707.22217
1743.0 0.000574 1682.82837 1706.02930
1653.0 0.000605 1681.05811 1704.88831
1699.0 0.000589 1679.28357 1703.80005
1690.0 0.000592 1677.50452 1702.76538
1753.0 0.000570 1675.72119 1701.78625
1740.0 0.000575 1673.93384 1700.86572
1733.0 0.000577 1672.14197 1700.00647
1717.0 0.000582 1670.34583 1699.21289
1726.0 0.000579 1668.54565 1698.48938
1691.0 0.000591 1666.74146 1697.84131
1752.0 0.000571 1664.93311 1697.27429
1724.0 0.000580 1663.12097 1696.79565
1763.0 0.000567 1661.30481 1696.41248
1680.0 0.000595 1659.48486 1696.13354
1711.0 0.000584 1657.66150 1695.96899
1724.0 0.000580 1655.83411 1695.92932
1730.0 0.000578 1654.00305 1696.02808
1639.0 0.000610 1652.16833 1696.27954
1649.0 0.000606 1650.33008 1696.70190
1662.0 0.000602 1648.48840 1697.31604
1719.0 0.000582 1646.64319 1698.14758
1724.0 0.000580 1644.79468 1699.22913
1715.0 0.000583 1642.94312 1700.60205
1669.0 0.000599 1641.08801 1702.31921
1656.0 0.000604 1639.22974 1704.45166
1747.0 0.000572 1637.36829 1707.09302
1734.0 0.000577 1635.50366 1710.36768
1714.0 0.000583 1633.63611 1714.44250
1737.0 0.000576 1631.76550 1719.53662
1710.0 0.000585 1629.89197 1725.93799
1728.0 0.000579 1628.01599 1734.01953
1742.0 0.000574 1626.13684 1744.25647
1774.0 0.000564 1624.25488 1757.24841
1796.0 0.000557 1622.37024 1773.73889
1764.0 0.000567 1620.48291 1794.63550
1834.0 0.000545 1618.59302 1821.02844
1900.0 0.000526 1616.70068 1854.20337
1957.0 0.000511 1614.80579 1895.64624
1950.0 0.000513 1612.90857 1947.03442
2015.0 0.000496 1611.00928 2010.20703
2084.0 0.000480 1609.10730 2087.10303
2204.0 0.000454 1607.20313 2179.66919
2240.0 0.000446 1605.29675 2289.72925
2315.0 0.000432 1603.38818 2418.82764
2527.0 0.000396 1601.47754 2568.05786
2635.0 0.000380 1599.56494 2737.86328
2753.0 0.000363 1597.65027 2927.77954
2932.0 0.0003411 1595.73401 3136.11816
3223.0 0.0003103 1593.81567 3359.66797
3428.0 0.0002917 1591.89539 3593.54590
3807.0 0.0002627 1589.97339 3831.22534
3990.0 0.0002506 1588.04968 4064.63843
4344.0 0.0002302 1586.12427 4284.27637
4452.0 0.0002246 1584.19739 4479.40381
4599.0 0.0002174 1582.26880 4638.59473
4758.0 0.0002102 1580.33923 4750.60107
4882.0 0.0002048 1578.40771 4805.50000
4884.0 0.0002048 1576.47485 4796.15527
4847.0 0.0002063 1574.54077 4719.89404
4632.0 0.0002159 1572.60535 4579.82324
4368.0 0.0002289 1570.66858 4384.93457
4216.0 0.0002372 1568.73083 4148.64014
3968.0 0.0002520 1566.79175 3886.32471
3547.0 0.0002819 1564.85168 3612.96411
3313.0 0.0003018 1562.91101 3341.55029
2997.0 0.0003337 1560.96899 3082.39673
2774.0 0.000360 1559.02600 2843.03516
2550.0 0.000392 1557.08215 2628.39526
2358.0 0.000424 1555.13745 2441.10693
2159.0 0.000463 1553.19214 2281.86304
2089.0 0.000479 1551.24597 2149.81396
1998.0 0.000501 1549.29919 2042.98364
1865.0 0.000536 1547.35205 1958.66602
1863.0 0.000537 1545.40417 1893.78162
1887.0 0.000530 1543.45569 1845.16699
1793.0 0.000558 1541.50671 1809.78442
1808.0 0.000553 1539.55737 1784.85254
1758.0 0.000569 1537.60754 1767.90747
1773.0 0.000564 1535.65747 1756.81250
1769.0 0.000565 1533.70715 1749.73547
1697.0 0.000589 1531.75696 1745.11121
1754.0 0.000570 1529.80627 1741.60449
1707.0 0.000586 1527.85535 1738.08484
1740.0 0.000575 1525.90442 1733.61865
1746.0 0.000573 1523.95349 1727.48120
1709.0 0.000585 1522.00244 1719.05212
1702.0 0.000588 1520.05151 1708.42480
1711.0 0.000584 1518.10071 1695.57690
1745.0 0.000573 1516.15015 1680.90918
1670.0 0.000599 1514.19995 1665.00928
1645.0 0.000608 1512.24976 1648.53357
1639.0 0.000610 1510.29980 1632.10645
1642.0 0.000609 1508.35022 1616.25867
1606.0 0.000623 1506.40100 1601.39612
1611.0 0.000621 1504.45227 1587.79346
1566.0 0.000639 1502.50403 1575.59863
1511.0 0.000662 1500.55615 1564.84753
1505.0 0.000664 1498.60925 1555.48669
1578.0 0.000634 1496.66272 1547.39612
1540.0 0.000649 1494.71667 1540.41736
1552.0 0.000644 1492.77136 1534.37537
1524.0 0.000656 1490.82690 1529.09692
1490.0 0.000671 1488.88293 1524.42322
1593.0 0.000628 1486.94006 1520.21838
1474.0 0.000678 1484.99780 1516.37048
1505.0 0.000664 1483.05701 1512.79321
1501.0 0.000666 1481.11670 1509.41919
1479.0 0.000676 1479.17737 1506.20117
1516.0 0.000660 1477.23914 1503.10437
1499.0 0.000667 1475.30188 1500.10437
1522.0 0.000657 1473.36572 1497.18420
1537.0 0.000651 1471.43079 1494.33191
1477.0 0.000677 1469.49695 1491.53870
1450.0 0.000690 1467.56433 1488.79810
1493.0 0.000670 1465.63342 1486.10559
1498.0 0.000668 1463.70337 1483.45605
1487.0 0.000672 1461.77466 1480.84668
1437.0 0.000696 1459.84741 1478.27454
1469.0 0.000681 1457.92151 1475.73682
1496.0 0.000668 1455.99707 1473.23157
1440.0 0.000694 1454.07410 1470.75635
1513.0 0.000661 1452.15271 1468.30945
1485.0 0.000673 1450.23315 1465.88928
1420.0 0.000704 1448.31482 1463.49377
1468.0 0.000681 1446.39819 1461.12195
1466.0 0.000682 1444.48328 1458.77234
1430.0 0.000699 1442.56995 1456.44360
1437.0 0.000696 1440.65845 1454.13489
1436.0 0.000696 1438.74866 1451.84485
1449.0 0.000690 1436.84070 1449.57275
1412.0 0.000708 1434.93494 1447.31812
1422.0 0.000703 1433.03064 1445.13000
1436.0 0.000696 1431.12842 1442.90747
1471.0 0.000680 1429.22791 1440.69946
1415.0 0.000707 1427.32959 1438.50574
1390.0 0.000719 1425.43323 1436.32568
1479.0 0.000676 1423.53882 1434.15820
1437.0 0.000696 1421.64648 1432.00330
1416.0 0.000706 1419.75635 1429.86047
1432.0 0.000698 1417.86865 1427.72937
1411.0 0.000709 1415.98279 1425.60913
1433.0 0.000698 1414.09900 1423.49927
1399.0 0.000715 1412.21753 1421.39990
1424.0 0.000702 1410.33838 1419.31042
1398.0 0.000715 1408.46143 1417.23059
1459.0 0.000685 1406.58679 1415.16003
1425.0 0.000702 1404.71448 1413.09827
1390.0 0.000719 1402.84497 1411.04590
1404.0 0.000712 1400.97742 1409.00146
1433.0 0.000698 1399.11230 1406.96533
1405.0 0.000712 1397.24976 1404.93750
1432.0 0.000698 1395.38953 1402.91711
1421.0 0.000704 1393.53198 1400.90466
1382.0 0.000724 1391.67676 1398.89941
1372.0 0.000729 1389.82422 1396.90161
1430.0 0.000699 1387.97461 1394.91125
1373.0 0.000728 1386.12732 1392.96582
1397.0 0.000716 1384.28259 1390.98950
1356.0 0.000737 1382.44055 1389.01978
1328.0 0.000753 1380.60120 1387.05676
1393.0 0.000718 1378.76453 1385.10010
1335.0 0.000749 1376.93066 1383.14978
1359.0 0.000736 1375.09937 1381.20557
1422.0 0.000703 1373.27100 1379.26746
1336.0 0.000749 1371.44580 1377.33582
1370.0 0.000730 1369.62305 1375.40967
1408.0 0.000710 1367.80310 1373.48926
1417.0 0.000706 1365.98608 1371.57495
1404.0 0.000712 1364.17200 1369.66614
1357.0 0.000737 1362.36072 1367.76306
1371.0 0.000729 1360.55237 1365.86523
1364.0 0.000733 1358.74707 1363.97314
1334.0 0.000750 1356.94507 1362.08679
1408.0 0.000710 1355.14563 1360.20544
1386.0 0.000722 1353.34924 1358.32935
1336.0 0.000749 1351.55591 1356.45874
1368.0 0.000731 1349.76575 1354.59351
1430.0 0.000699 1347.97839 1352.73328
1386.0 0.000722 1346.19434 1350.87817
1319.0 0.000758 1344.41333 1349.02832
1310.0 0.000763 1342.63574 1347.18359
1330.0 0.000752 1340.86096 1345.34399
1367.0 0.000732 1339.08948 1343.50928
1307.0 0.000765 1337.32092 1341.67932
1367.0 0.000732 1335.55579 1339.85449
1312.0 0.000762 1333.79370 1338.03455
1374.0 0.000728 1332.03491 1336.21936
1324.0 0.000755 1330.27930 1334.40894
1332.0 0.000751 1328.52698 1332.60339
1332.0 0.000751 1326.77820 1330.80261
1339.0 0.000747 1325.03247 1329.00659
1305.0 0.000766 1323.29004 1327.21484
1320.0 0.000758 1321.55078 1325.42761
1396.0 0.000716 1319.81494 1323.64502
1286.0 0.000778 1318.08240 1321.86707
1347.0 0.000742 1316.35327 1320.09375
1266.0 0.000790 1314.62744 1318.32495
1299.0 0.000770 1312.90527 1316.56128
1348.0 0.000742 1311.18616 1314.80151
1352.0 0.000740 1309.47058 1313.04700
1285.0 0.000778 1307.75830 1311.29700
1284.0 0.000779 1306.04944 1309.55188
1356.0 0.000737 1304.34399 1307.81152
1396.0 0.000716 1302.64197 1306.07605
1383.0 0.000723 1300.94336 1304.34509
1330.0 0.000752 1299.24866 1302.61975
1280.0 0.000781 1297.55701 1300.89880
1345.0 0.000743 1295.86877 1299.18250
1289.0 0.000776 1294.18408 1297.47131
1277.0 0.000783 1292.50293 1295.76514
1275.0 0.000784 1290.82520 1294.06372
1294.0 0.000773 1289.15100 1292.36731
1338.0 0.000747 1287.48035 1290.67603
1285.0 0.000778 1285.81323 1288.98975
1323.0 0.000756 1284.14990 1287.30859
1260.0 0.000794 1282.48975 1285.63269
1289.0 0.000776 1280.83325 1283.96167
1288.0 0.000776 1279.18018 1282.29602
1296.0 0.000772 1277.53076 1280.63562
1235.0 0.000810 1275.88477 1278.98083
1305.0 0.000766 1274.24243 1277.33142
1244.0 0.000804 1272.60364 1275.68774
1319.0 0.000758 1270.96875 1271.69482
1286.0 0.000778 1269.33704 1270.09070
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332.0 0.003012 340.84262 344.59579
348.0 0.002874 340.83340 344.68985
325.0 0.003077 340.82242 344.71112
361.0 0.002770 340.80969 344.70789
361.0 0.002770 340.79517 344.68173
369.0 0.002710 340.77887 344.63651
339.0 0.002950 340.76080 344.57724
345.0 0.002899 340.74091 344.50922
338.0 0.002959 340.71921 344.43829
380.0 0.002632 340.69574 344.36932
357.0 0.002801 340.67041 344.30688
347.0 0.002882 340.64328 344.25534
353.0 0.002833 340.61432 344.21906
353.0 0.002833 340.58359 344.20285
377.0 0.002653 340.55096 344.21170
314.0 0.003185 340.51651 344.25128
306.0 0.003268 340.48032 344.32898
314.0 0.003185 340.44223 344.45270
341.0 0.002933 340.40234 344.63235
329.0 0.003040 340.36063 344.87952
358.0 0.002793 340.31714 345.20709
339.0 0.002950 340.27185 345.62878
375.0 0.002667 340.22473 346.15955
338.0 0.002959 340.17587 346.82156
362.0 0.002762 340.12518 347.61227
342.0 0.002924 340.07275 348.54980
348.0 0.002874 340.01855 349.64020
358.0 0.002793 339.96268 350.88364
321.0 0.003115 339.90500 352.27295
342.0 0.002924 339.84564 353.79196
381.0 0.002625 339.78461 355.17584
355.0 0.002817 339.72183 356.86469
368.0 0.002717 339.65744 358.56824
352.0 0.002841 339.59140 360.22202
357.0 0.002801 339.52374 361.74826
350.0 0.002857 339.45447 363.05905
372.0 0.002688 339.38364 364.06262
384.0 0.002604 339.31122 364.67523
347.0 0.002882 339.23734 364.83893
389.0 0.002571 339.16190 364.53284
388.0 0.002577 339.08502 363.78076
367.0 0.002725 339.00671 362.64331
385.0 0.002597 338.92694 361.20514
342.0 0.002924 338.84576 359.55804
397.0 0.002519 338.76328 357.78958
346.0 0.002890 338.67950 355.97748
376.0 0.002660 338.59439 354.18359
339.0 0.002950 338.50803 352.45831
372.0 0.002688 338.42050 350.83893
355.0 0.002817 338.33170 349.35068
353.0 0.002833 338.24179 348.00919
350.0 0.002857 338.15079 346.82065
342.0 0.002924 338.05878 345.78415
310.0 0.003226 337.96564 344.89276
335.0 0.002985 337.87155 344.13593
366.0 0.002732 337.77661 343.49960
328.0 0.003049 337.68069 342.96872
352.0 0.002841 337.58389 342.52820
321.0 0.003115 337.48633 342.16354
339.0 0.002950 337.38806 341.86157
353.0 0.002833 337.28900 341.61008
355.0 0.002817 337.18930 341.39969
355.0 0.002817 337.08899 341.22195
340.0 0.002941 336.98816 341.07053
370.0 0.002703 336.88675 340.94034
367.0 0.002725 336.78488 340.82758
356.0 0.002809 336.68268 340.72974
318.0 0.003145 336.58005 340.64481
316.0 0.003165 336.47708 340.57199
355.0 0.002817 336.37387 340.51083
322.0 0.003106 336.27057 340.46176
337.0 0.002967 336.16705 340.42538
335.0 0.002985 336.06342 340.40341
337.0 0.002967 335.95984 340.39810
327.0 0.003058 335.85623 340.41180
301.0 0.003322 335.75269 340.44852
324.0 0.003086 335.64926 340.51245
344.0 0.002907 335.54614 340.60876
347.0 0.002882 335.44321 340.74362
368.0 0.002717 335.34058 340.92337
361.0 0.002770 335.23837 341.15549
352.0 0.002841 335.13657 341.44711
396.0 0.002525 335.03522 341.80582
340.0 0.002941 334.93445 342.23816
376.0 0.002660 334.83432 342.74979
355.0 0.002817 334.73483 343.34464
361.0 0.002770 334.63605 344.02454
382.0 0.002618 334.53806 344.78790
343.0 0.002915 334.44098 345.62979
343.0 0.002915 334.34473 346.54056
352.0 0.002841 334.24948 347.50644
323.0 0.003096 334.15530 348.50677
368.0 0.002717 334.06213 349.51459
367.0 0.002725 333.97012 350.56335
365.0 0.002740 333.87927 351.47772
359.0 0.002786 333.78976 352.27789
346.0 0.002890 333.70151 353.07367
359.0 0.002786 333.61462 353.50482
352.0 0.002841 333.52921 353.69843
373.0 0.002681 333.44522 353.64349
341.0 0.002933 333.36276 353.35220
338.0 0.002959 333.28192 352.85660
360.0 0.002778 333.20276 352.20233
386.0 0.002591 333.12521 351.43939
324.0 0.003086 333.04941 350.61713
334.0 0.002994 332.97549 349.77872
348.0 0.002874 332.90332 348.96042
370.0 0.002703 332.83307 348.19177
343.0 0.002915 332.76474 347.49585
340.0 0.002941 332.69849 346.88940
314.0 0.003185 332.63419 346.38513
350.0 0.002857 332.57196 345.99127
348.0 0.002874 332.51187 345.71304
368.0 0.002717 332.45395 345.55298
353.0 0.002833 332.39819 345.51163
337.0 0.002967 332.34470 345.58905
368.0 0.002717 332.29349 345.78455
339.0 0.002950 332.24454 346.09811
374.0 0.002674 332.19794 346.53143
389.0 0.002571 332.15372 347.08774
351.0 0.002849 332.11194 347.77338
352.0 0.002841 332.07254 348.59775
357.0 0.002801 332.03561 349.57504
367.0 0.002725 332.00119 350.72330
352.0 0.002841 331.96924 352.06619
374.0 0.002674 331.93982 353.63193
347.0 0.002882 331.91293 355.45419
362.0 0.002762 331.88861 357.57132
365.0 0.002740 331.86688 360.02612
385.0 0.002597 331.84772 362.85800
389.0 0.002571 331.83115 366.11118
373.0 0.002681 331.81717 369.82465
369.0 0.002710 331.80582 374.03128
387.0 0.002584 331.79706 378.75372
420.0 0.002381 331.79092 384.00061
410.0 0.002439 331.78738 389.76227
373.0 0.002681 331.78647 396.00427
385.0 0.002597 331.78812 402.66257
441.0 0.002268 331.79236 409.63544
409.0 0.002445 331.79919 416.77750
449.0 0.002227 331.80862 423.89200
436.0 0.002294 331.82053 430.72879
420.0 0.002381 331.83499 436.98410
417.0 0.002398 331.85196 442.31451
440.0 0.002273 331.87140 446.36710
457.0 0.002188 331.89325 448.83057
433.0 0.002309 331.91754 449.49594
421.0 0.002375 331.94424 448.30676
396.0 0.002525 331.97324 445.37494
353.0 0.002833 332.00458 440.95410
430.0 0.002326 332.03818 435.38397
413.0 0.002421 332.07401 429.03134
434.0 0.002304 332.11194 422.24435
412.0 0.002427 332.15207 415.32867
392.0 0.002551 332.19424 408.53622
414.0 0.002415 332.23843 402.06650
369.0 0.002710 332.28458 396.06970
381.0 0.002625 332.33261 390.65222
384.0 0.002604 332.38248 385.88232
415.0 0.002410 332.43408 381.79541
366.0 0.002732 332.48740 378.40155
342.0 0.002924 332.54233 375.69086
373.0 0.002681 332.59882 373.64059
352.0 0.002841 332.65674 372.22229
354.0 0.002825 332.71606 371.40674
335.0 0.002985 332.77670 371.17062
390.0 0.002564 332.83850 371.50064
384.0 0.002604 332.90149 372.39832
371.0 0.002695 332.96552 373.88254
387.0 0.002584 333.03046 375.99249
390.0 0.002564 333.09625 378.78854
406.0 0.002463 333.16281 382.35358
430.0 0.002326 333.23001 386.79132
418.0 0.002392 333.29773 392.22568
410.0 0.002439 333.36597 398.79660
402.0 0.002488 333.43454 406.65530
453.0 0.002208 333.50333 415.95865
411.0 0.002433 333.57220 426.85931
456.0 0.002193 333.64114 439.49789
495.0 0.002020 333.70999 453.98981
503.0 0.001988 333.77856 470.41483
552.0 0.001812 333.84686 488.80252
570.0 0.001754 333.91473 509.12003
599.0 0.001669 333.98203 531.25641
583.0 0.001715 334.04858 555.00739
632.0 0.001582 334.11441 580.05835
694.0 0.001441 334.17935 605.96307
702.0 0.001425 334.24319 632.12201
747.0 0.001339 334.30585 657.76379
675.0 0.001481 334.36731 681.93634
700.0 0.001429 334.42731 703.52930
717.0 0.001395 334.48578 721.34222
734.0 0.001362 334.54263 734.21442
699.0 0.001431 334.59772 741.20300
706.0 0.001416 334.65094 741.76532
716.0 0.001397 334.70209 735.87781
624.0 0.001603 334.75116 724.04382
656.0 0.001524 334.79800 707.18085
672.0 0.001488 334.84247 686.44330
623.0 0.001605 334.88446 663.04108
619.0 0.001616 334.92386 638.10516
553.0 0.001808 334.96060 612.61279
547.0 0.001828 334.99451 587.36346
548.0 0.001825 335.02551 562.98425
507.0 0.001972 335.05350 539.94958
498.0 0.002008 335.07837 518.60315
451.0 0.002217 335.10004 499.17859
489.0 0.002045 335.11838 481.81714
448.0 0.002232 335.13333 466.58447
428.0 0.002336 335.14478 453.48370
454.0 0.002203 335.15265 442.46906
419.0 0.002387 335.15686 433.45813
404.0 0.002475 335.15738 426.34189
400.0 0.002500 335.15408 420.99466
406.0 0.002463 335.14691 417.28070
415.0 0.002410 335.13580 415.06012
437.0 0.002288 335.12076 414.19125
420.0 0.002381 335.10168 414.53244
436.0 0.002294 335.07849 415.94040
443.0 0.002257 335.05124 418.26883
463.0 0.002160 335.01984 421.36392
432.0 0.002315 334.98425 425.05994
465.0 0.002151 334.94449 429.17374
447.0 0.002237 334.90057 433.49966
474.0 0.002110 334.85248 437.80511
421.0 0.002375 334.80014 441.82953
463.0 0.002160 334.74362 445.29169
409.0 0.002445 334.68301 447.90695
456.0 0.002193 334.61829 449.41672
452.0 0.002212 334.54944 449.62817
492.0 0.002033 334.47662 448.44836
461.0 0.002169 334.39978 445.90225
447.0 0.002237 334.31906 442.12476
446.0 0.002242 334.23447 437.32941
417.0 0.002398 334.14624 431.76862
436.0 0.002294 334.05426 425.69781
411.0 0.002433 333.95877 419.35004
409.0 0.002445 333.85986 412.92471
429.0 0.002331 333.75772 406.58282
378.0 0.002646 333.65237 400.44946
390.0 0.002564 333.54401 394.61639
385.0 0.002597 333.43289 389.14822
403.0 0.002481 333.31900 384.08530
361.0 0.002770 333.20264 379.44885
388.0 0.002577 333.08398 375.24423
358.0 0.002793 332.96335 371.46396
361.0 0.002770 332.84073 368.09042
374.0 0.002674 332.71646 365.09894
360.0 0.002778 332.59091 362.45978
352.0 0.002841 332.46408 360.14072
376.0 0.002660 332.33640 358.10873
347.0 0.002882 332.20810 356.33203
340.0 0.002941 332.07956 354.78030
351.0 0.002849 331.95090 353.42599
355.0 0.002817 331.82254 352.24500
334.0 0.002994 331.69485 351.21634
342.0 0.002924 331.56799 350.32169
359.0 0.002786 331.44238 349.54675
351.0 0.002849 331.31842 348.87988
367.0 0.002725 331.19650 348.31271
368.0 0.002717 331.07681 347.83951
328.0 0.003049 330.95984 347.45804
354.0 0.002825 330.84601 347.16953
362.0 0.002762 330.73572 346.97839
359.0 0.002786 330.62921 346.89362
364.0 0.002747 330.52704 346.92853
376.0 0.002660 330.42966 347.10187
352.0 0.002841 330.33731 347.43747
335.0 0.002985 330.25049 347.96536
345.0 0.002899 330.16965 348.72098
367.0 0.002725 330.09531 349.74506
367.0 0.002725 330.02771 351.08203
355.0 0.002817 329.96735 352.77878
340.0 0.002941 329.91473 354.88177
370.0 0.002703 329.87018 357.43372
367.0 0.002725 329.83417 360.46960
373.0 0.002681 329.80710 364.01273
378.0 0.002646 329.78940 368.06976
389.0 0.002571 329.78149 372.62595
381.0 0.002625 329.78372 377.64127
386.0 0.002591 329.79648 383.04565
408.0 0.002451 329.82016 388.73532
357.0 0.002801 329.85513 394.56882
377.0 0.002653 329.90170 400.36276
390.0 0.002564 329.96014 405.81384
384.0 0.002604 330.03085 410.81308
408.0 0.002451 330.11407 414.99469
399.0 0.002506 330.21002 418.07870
395.0 0.002532 330.31885 419.83859
406.0 0.002463 330.44092 420.15057
431.0 0.002320 330.57626 419.02368
397.0 0.002519 330.72488 416.60001
378.0 0.002646 330.88708 413.12119
384.0 0.002604 331.06277 408.88000
399.0 0.002506 331.25192 404.16406
391.0 0.002558 331.45428 399.27469
372.0 0.002688 331.67004 394.44220
394.0 0.002538 331.89886 389.87030
405.0 0.002469 332.14026 385.72775
381.0 0.002625 332.39429 382.15329
384.0 0.002604 332.66034 379.25986
381.0 0.002625 332.93796 377.14035
405.0 0.002469 333.22635 375.87183
365.0 0.002740 333.52521 375.52118
393.0 0.002545 333.83368 376.14795
388.0 0.002577 334.15054 377.80746
415.0 0.002410 334.47537 380.55350
413.0 0.002421 334.80682 384.43723
400.0 0.002500 335.14371 389.50537
393.0 0.002545 335.48444 395.79642
420.0 0.002381 335.82800 403.33557
398.0 0.002513 336.17255 412.12708
427.0 0.002342 336.51636 422.14615
465.0 0.002151 336.85724 433.33020
447.0 0.002237 337.19354 445.57047
461.0 0.002169 337.52280 458.70081
514.0 0.001946 337.84232 472.48730
502.0 0.001992 338.14990 486.61801
496.0 0.002016 338.44247 500.68961
518.0 0.001931 338.71695 514.20123
524.0 0.001908 338.96988 526.55658
543.0 0.001842 339.19806 537.09015
507.0 0.001972 339.39755 545.12415
516.0 0.001938 339.56418 550.06152
496.0 0.002016 339.69391 551.49500
503.0 0.001988 339.78195 549.29474
534.0 0.001873 339.82343 543.63885
468.0 0.002137 339.81314 534.96832
521.0 0.001919 339.74557 523.89307
452.0 0.002212 339.61481 511.08130
513.0 0.001949 339.41479 497.17526
446.0 0.002242 339.13861 482.73782
439.0 0.002278 338.77945 468.23373
411.0 0.002433 338.32980 454.02835
434.0 0.002304 337.78235 440.39655
395.0 0.002532 337.12802 427.53146
413.0 0.002421 336.35843 415.55853
419.0 0.002387 335.46439 404.54272
397.0 0.002519 334.43701 394.50009
378.0 0.002646 333.26459 385.40259
395.0 0.002532 331.93704 377.19141
363.0 0.002755 330.44415 369.78421
384.0 0.002604 328.77188 363.07858
351.0 0.002849 326.90878 356.96640
358.0 0.002793 324.84161 351.33487
385.0 . . .
_pd_meas_number_of_points        6700
_pd_proc_number_of_points        6700

_reflns_number_total             191
_reflns_limit_h_min              1
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              10
_reflns_d_resolution_high        1.346
_reflns_d_resolution_low         14.310
#--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_2A_publ_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1970062'
loop_
_audit_author_name
_audit_author_address
'Magdalena Lozinska'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-01-23 downloaded from the CCDC.
;

_pd_block_id                     2019-07-02T13:59|2A|y|g

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2019-07-02T13:59
# start Validation Reply Form
_vrf_RADNW01_2A_publ             
;
PROBLEM: The radiation wavelength lies outside the expected range
RESPONSE: K-Alpha1 was used
;
_vrf_PLAT601_2A_publ             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .       6851 Ang**3
RESPONSE: Porous structure
;
_vrf_PLAT701_2A_publ             
;
PROBLEM: Bond    Calc   31.088(4), Rep    3.975(7), Dev..    6778.25 Sigma 
RESPONSE: Laboratory powder X-ray diffraction data
;
_vrf_PLAT702_2A_publ             
;
PROBLEM: Angle   Calc     4.54(2), Rep     94.7(4), Dev..    4508.00 Sigma 
RESPONSE: Laboratory powder X-ray diffraction data
;
_vrf_PLAT902_2A_publ             
;
PROBLEM: No (Interpretable) Reflections Found in FCF ....     Please Check 
RESPONSE: Mismatch between cell parameters in the CIF and .fcf file
;
_vrf_PLAT041_2A_publ             
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check 
RESPONSE: ...
;
_vrf_PLAT077_2A_publ             
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check 
RESPONSE: ...
;

#=============================================================================
# 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               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_pd_char_colour                  white # use ICDD colour descriptions
_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   1.46
_refine_ls_number_restraints     16
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate

_cell_measurement_temperature    298

_cell_special_details            
; ?
;

_geom_special_details            ?

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

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

# 8. Phase information from GSAS

_pd_phase_name                   
'from C:/gsas/MyWork-GSAS/FAU/MML951/Faujasite.cif'
_cell_length_a                   24.7938(4)
_cell_length_b                   24.7938
_cell_length_c                   24.7938
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     15241.5(8)
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F d -3 m'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +z,+x,+y
3 +y,+z,+x
4 +x+1/4,+y+1/4,-z
5 -z,+x+1/4,+y+1/4
6 +y+1/4,-z,+x+1/4
7 -z+1/4,+x+1/2,-y+3/4
8 -y+3/4,-z+1/4,+x+1/2
9 +y+1/2,-z+1/4,-x+3/4
10 -x+3/4,+y+1/2,-z+1/4
11 -z+1/4,-x+3/4,+y+1/2
12 +x+1/2,-y+3/4,-z+1/4
13 +y,+x,+z
14 +z,+y,+x
15 +x,+z,+y
16 +y+1/4,+x+1/4,-z
17 -z,+y+1/4,+x+1/4
18 +x+1/4,-z,+y+1/4
19 -z+1/4,+y+1/2,-x+3/4
20 -x+3/4,-z+1/4,+y+1/2
21 +x+1/2,-z+1/4,-y+3/4
22 -y+3/4,+x+1/2,-z+1/4
23 -z+1/4,-y+3/4,+x+1/2
24 +y+1/2,-x+3/4,-z+1/4
-1 -x,-y,-z
-2 -z,-x,-y
-3 -y,-z,-x
-4 -x+3/4,-y+3/4,+z
-5 +z,-x+3/4,-y+3/4
-6 -y+3/4,+z,-x+3/4
-7 +z+3/4,-x+1/2,+y+1/4
-8 +y+1/4,+z+3/4,-x+1/2
-9 -y+1/2,+z+3/4,+x+1/4
-10 +x+1/4,-y+1/2,+z+3/4
-11 +z+3/4,+x+1/4,-y+1/2
-12 -x+1/2,+y+1/4,+z+3/4
-13 -y,-x,-z
-14 -z,-y,-x
-15 -x,-z,-y
-16 -y+3/4,-x+3/4,+z
-17 +z,-y+3/4,-x+3/4
-18 -x+3/4,+z,-y+3/4
-19 +z+3/4,-y+1/2,+x+1/4
-20 +x+1/4,+z+3/4,-y+1/2
-21 -x+1/2,+z+3/4,+y+1/4
-22 +y+1/4,-x+1/2,+z+3/4
-23 +z+3/4,+y+1/4,-x+1/2
-24 -y+1/2,+x+1/4,+z+3/4
101 +x,+y+1/2,+z+1/2
102 +z,+x+1/2,+y+1/2
103 +y,+z+1/2,+x+1/2
104 +x+1/4,+y+3/4,-z+1/2
105 -z,+x+3/4,+y+3/4
106 +y+1/4,-z+1/2,+x+3/4
107 -z+1/4,+x,-y+1/4
108 -y+3/4,-z+3/4,+x
109 +y+1/2,-z+3/4,-x+1/4
110 -x+3/4,+y,-z+3/4
111 -z+1/4,-x+1/4,+y
112 +x+1/2,-y+1/4,-z+3/4
113 +y,+x+1/2,+z+1/2
114 +z,+y+1/2,+x+1/2
115 +x,+z+1/2,+y+1/2
116 +y+1/4,+x+3/4,-z+1/2
117 -z,+y+3/4,+x+3/4
118 +x+1/4,-z+1/2,+y+3/4
119 -z+1/4,+y,-x+1/4
120 -x+3/4,-z+3/4,+y
121 +x+1/2,-z+3/4,-y+1/4
122 -y+3/4,+x,-z+3/4
123 -z+1/4,-y+1/4,+x
124 +y+1/2,-x+1/4,-z+3/4
-101 -x,-y+1/2,-z+1/2
-102 -z,-x+1/2,-y+1/2
-103 -y,-z+1/2,-x+1/2
-104 -x+3/4,-y+1/4,+z+1/2
-105 +z,-x+1/4,-y+1/4
-106 -y+3/4,+z+1/2,-x+1/4
-107 +z+3/4,-x,+y+3/4
-108 +y+1/4,+z+1/4,-x
-109 -y+1/2,+z+1/4,+x+3/4
-110 +x+1/4,-y,+z+1/4
-111 +z+3/4,+x+3/4,-y
-112 -x+1/2,+y+3/4,+z+1/4
-113 -y,-x+1/2,-z+1/2
-114 -z,-y+1/2,-x+1/2
-115 -x,-z+1/2,-y+1/2
-116 -y+3/4,-x+1/4,+z+1/2
-117 +z,-y+1/4,-x+1/4
-118 -x+3/4,+z+1/2,-y+1/4
-119 +z+3/4,-y,+x+3/4
-120 +x+1/4,+z+1/4,-y
-121 -x+1/2,+z+1/4,+y+3/4
-122 +y+1/4,-x,+z+1/4
-123 +z+3/4,+y+3/4,-x
-124 -y+1/2,+x+3/4,+z+1/4
201 +x+1/2,+y,+z+1/2
202 +z+1/2,+x,+y+1/2
203 +y+1/2,+z,+x+1/2
204 +x+3/4,+y+1/4,-z+1/2
205 -z+1/2,+x+1/4,+y+3/4
206 +y+3/4,-z,+x+3/4
207 -z+3/4,+x+1/2,-y+1/4
208 -y+1/4,-z+1/4,+x
209 +y,-z+1/4,-x+1/4
210 -x+1/4,+y+1/2,-z+3/4
211 -z+3/4,-x+3/4,+y
212 +x,-y+3/4,-z+3/4
213 +y+1/2,+x,+z+1/2
214 +z+1/2,+y,+x+1/2
215 +x+1/2,+z,+y+1/2
216 +y+3/4,+x+1/4,-z+1/2
217 -z+1/2,+y+1/4,+x+3/4
218 +x+3/4,-z,+y+3/4
219 -z+3/4,+y+1/2,-x+1/4
220 -x+1/4,-z+1/4,+y
221 +x,-z+1/4,-y+1/4
222 -y+1/4,+x+1/2,-z+3/4
223 -z+3/4,-y+3/4,+x
224 +y,-x+3/4,-z+3/4
-201 -x+1/2,-y,-z+1/2
-202 -z+1/2,-x,-y+1/2
-203 -y+1/2,-z,-x+1/2
-204 -x+1/4,-y+3/4,+z+1/2
-205 +z+1/2,-x+3/4,-y+1/4
-206 -y+1/4,+z,-x+1/4
-207 +z+1/4,-x+1/2,+y+3/4
-208 +y+3/4,+z+3/4,-x
-209 -y,+z+3/4,+x+3/4
-210 +x+3/4,-y+1/2,+z+1/4
-211 +z+1/4,+x+1/4,-y
-212 -x,+y+1/4,+z+1/4
-213 -y+1/2,-x,-z+1/2
-214 -z+1/2,-y,-x+1/2
-215 -x+1/2,-z,-y+1/2
-216 -y+1/4,-x+3/4,+z+1/2
-217 +z+1/2,-y+3/4,-x+1/4
-218 -x+1/4,+z,-y+1/4
-219 +z+1/4,-y+1/2,+x+3/4
-220 +x+3/4,+z+3/4,-y
-221 -x,+z+3/4,+y+3/4
-222 +y+3/4,-x+1/2,+z+1/4
-223 +z+1/4,+y+1/4,-x
-224 -y,+x+1/4,+z+1/4
301 +x+1/2,+y+1/2,+z
302 +z+1/2,+x+1/2,+y
303 +y+1/2,+z+1/2,+x
304 +x+3/4,+y+3/4,-z
305 -z+1/2,+x+3/4,+y+1/4
306 +y+3/4,-z+1/2,+x+1/4
307 -z+3/4,+x,-y+3/4
308 -y+1/4,-z+3/4,+x+1/2
309 +y,-z+3/4,-x+3/4
310 -x+1/4,+y,-z+1/4
311 -z+3/4,-x+1/4,+y+1/2
312 +x,-y+1/4,-z+1/4
313 +y+1/2,+x+1/2,+z
314 +z+1/2,+y+1/2,+x
315 +x+1/2,+z+1/2,+y
316 +y+3/4,+x+3/4,-z
317 -z+1/2,+y+3/4,+x+1/4
318 +x+3/4,-z+1/2,+y+1/4
319 -z+3/4,+y,-x+3/4
320 -x+1/4,-z+3/4,+y+1/2
321 +x,-z+3/4,-y+3/4
322 -y+1/4,+x,-z+1/4
323 -z+3/4,-y+1/4,+x+1/2
324 +y,-x+1/4,-z+1/4
-301 -x+1/2,-y+1/2,-z
-302 -z+1/2,-x+1/2,-y
-303 -y+1/2,-z+1/2,-x
-304 -x+1/4,-y+1/4,+z
-305 +z+1/2,-x+1/4,-y+3/4
-306 -y+1/4,+z+1/2,-x+3/4
-307 +z+1/4,-x,+y+1/4
-308 +y+3/4,+z+1/4,-x+1/2
-309 -y,+z+1/4,+x+1/4
-310 +x+3/4,-y,+z+3/4
-311 +z+1/4,+x+3/4,-y+1/2
-312 -x,+y+3/4,+z+3/4
-313 -y+1/2,-x+1/2,-z
-314 -z+1/2,-y+1/2,-x
-315 -x+1/2,-z+1/2,-y
-316 -y+1/4,-x+1/4,+z
-317 +z+1/2,-y+1/4,-x+3/4
-318 -x+1/4,+z+1/2,-y+3/4
-319 +z+1/4,-y,+x+1/4
-320 +x+3/4,+z+1/4,-y+1/2
-321 -x,+z+1/4,+y+1/4
-322 +y+3/4,-x,+z+3/4
-323 +z+1/4,+y+3/4,-x+1/2
-324 -y,+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
La La2 0.06831(10) 0.06831(10) 0.06831(10) 0.6044(27) Uiso 0.005 32
Si SI1 0.12647(19) 0.94602(17) 0.03748(21) 0.71 Uiso 0.0277(13) 192
Al AL1 0.12647(19) 0.94602(17) 0.03748(21) 0.29 Uiso 0.0277(13) 192
O O1 0.17765(31) 0.17765(31) 0.9724(4) 1.0 Uiso 0.0277(13) 96
O O2 0.17886(35) 0.17886(35) 0.3210(5) 1.0 Uiso 0.0277(13) 96
O O3 0.24893(30) 0.24893(30) 0.1393(4) 1.0 Uiso 0.0277(13) 96
O O4 0.11011(34) 0.88990(34) 0.0 1.0 Uiso 0.0277(13) 96

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'Al0.14 La0.05 O Si0.35'
_chemical_formula_weight         36.88
_cell_formula_units_Z            384

# 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
La2 La2 3.975(7) . 107_555 N
La2 La2 3.975(7) . 111_555 N
La2 La2 3.975(7) . -105_544 N
La2 SI1 3.443(4) . 1_545 N
La2 SI1 3.443(4) . 2_554 N
La2 SI1 3.443(4) . 3_455 N
La2 SI1 3.443(4) . 13_455 N
La2 SI1 3.443(4) . 14_545 N
La2 SI1 3.443(4) . 15_554 N
La2 AL1 3.443(4) . 1_545 N
La2 AL1 3.443(4) . 2_554 N
La2 AL1 3.443(4) . 3_455 N
La2 AL1 3.443(4) . 13_455 N
La2 AL1 3.443(4) . 14_545 N
La2 AL1 3.443(4) . 15_554 N
La2 O1 2.381(11) . -105_444 N
La2 O1 2.381(11) . -206_444 N
La2 O1 2.381(11) . -304_444 N
La2 O3 2.943(11) . -105_544 N
La2 O3 2.943(11) . -206_454 N
La2 O3 2.943(11) . -304_445 N
SI1 La2 3.443(4) . 1_565 N
SI1 SI1 3.018(10) . 119_555 N
SI1 AL1 3.018(10) . 119_555 N
SI1 O1 1.725(6) . -206_454 N
SI1 O2 1.601(6) . 209_565 N
SI1 O3 1.667(5) . -105_554 N
SI1 O4 1.722(6) . 1_555 N
AL1 La2 3.443(4) . 1_565 N
AL1 SI1 3.018(10) . 119_555 N
AL1 AL1 3.120(10) . 14_555 N
AL1 AL1 3.149(10) . -13_665 N
AL1 AL1 3.018(10) . 119_555 N
AL1 O1 1.725(6) . -206_454 N
AL1 O2 1.601(6) . 209_565 N
AL1 O3 1.667(5) . -105_554 N
AL1 O4 1.722(6) . 1_555 N
O1 La2 2.381(11) . 111_556 N
O1 SI1 1.725(6) . 111_555 N
O1 SI1 1.725(6) . 220_555 N
O1 AL1 1.725(6) . 111_555 N
O1 AL1 1.725(6) . 220_555 N
O2 SI1 1.601(6) . 107_556 N
O2 SI1 1.601(6) . 221_556 N
O2 AL1 1.601(6) . 107_556 N
O2 AL1 1.601(6) . 221_556 N
O3 La2 2.943(11) . 111_555 N
O3 SI1 1.667(5) . 123_565 N
O3 SI1 1.667(5) . 208_655 N
O3 AL1 1.667(5) . 123_565 N
O3 AL1 1.667(5) . 208_655 N
O4 SI1 1.722(6) . 1_555 N
O4 SI1 1.722(6) . -13_665 N
O4 AL1 1.722(6) . 1_555 N
O4 AL1 1.722(6) . -13_665 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
O1 La2 O1 94.7(4) -105_344 . -206_434 N
O1 La2 O1 94.7(4) -105_344 . -304_443 N
O1 La2 O1 94.7(4) -206_434 . -304_443 N
O1 SI1 O2 118.0(7) -206_444 . 209_353 N
O1 SI1 O3 96.3(6) -206_444 . -105_454 N
O1 SI1 O4 113.2(6) -206_444 . 1_555 N
O2 SI1 O3 110.1(7) 209_353 . -105_454 N
O2 SI1 O4 105.0(6) 209_353 . 1_555 N
O3 SI1 O4 114.5(5) -105_454 . 1_555 N
O1 AL1 O2 118.0(7) -206_444 . 209_353 N
O1 AL1 O3 96.3(6) -206_444 . -105_454 N
O1 AL1 O4 113.2(6) -206_444 . 1_555 N
O2 AL1 O3 110.1(7) 209_353 . -105_454 N
O2 AL1 O4 105.0(6) 209_353 . 1_555 N
O3 AL1 O4 114.5(5) -105_454 . 1_555 N
La2 O1 SI1 113.0(4) 111_534 . 111_533 N
La2 O1 SI1 113.0(4) 111_534 . 220_443 N
La2 O1 AL1 113.0(4) 111_444 . 111_443 N
La2 O1 AL1 113.0(4) 111_444 . 220_353 N
SI1 O1 SI1 129.4(8) 111_533 . 220_443 N
SI1 O1 AL1 0.0 111_443 . 111_443 N
SI1 O1 AL1 129.4(8) 111_443 . 220_353 N
SI1 O1 AL1 129.4(8) 220_353 . 111_443 N
SI1 O1 AL1 0.0 220_353 . 220_353 N
AL1 O1 AL1 129.4(8) 111_443 . 220_353 N
SI1 O2 SI1 141.0(9) 107_534 . 221_444 N
SI1 O2 AL1 0.0 107_444 . 107_444 N
SI1 O2 AL1 141.0(9) 107_444 . 221_354 N
SI1 O2 AL1 141.0(9) 221_354 . 107_444 N
SI1 O2 AL1 0.0 221_354 . 221_354 N
AL1 O2 AL1 141.0(9) 107_444 . 221_354 N
SI1 O3 SI1 148.2(9) 123_543 . 208_543 N
SI1 O3 AL1 0.0 123_453 . 123_453 N
SI1 O3 AL1 148.2(9) 123_453 . 208_453 N
SI1 O3 AL1 148.2(9) 208_453 . 123_453 N
SI1 O3 AL1 0.0 208_453 . 208_453 N
AL1 O3 AL1 148.2(9) 123_453 . 208_453 N
SI1 O4 SI1 132.2(8) 1_555 . -13_665 N
SI1 O4 AL1 0.0 1_555 . 1_555 N
SI1 O4 AL1 132.2(8) 1_555 . -13_665 N
SI1 O4 AL1 132.2(8) -13_665 . 1_555 N
SI1 O4 AL1 0.0 -13_665 . -13_665 N
AL1 O4 AL1 132.2(8) 1_555 . -13_665 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                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_measurement_device_type  STOE
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

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

# 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     ?

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

_diffrn_radiation_monochromator  ?

# 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
La 19.341 0.000 0.000 20.5780 2.94817 19.5990 0.24448 11.3727 18.7726 3.28719
133.124 2.14678 International_Tables_Vol_C
Si 136.32 0.000 0.000 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100
81.6937 1.14070 International_Tables_Vol_C
Al 55.68 0.000 0.000 6.42020 3.03870 1.90020 0.74260 1.59360 31.5472 1.96460
85.0886 1.11510 International_Tables_Vol_C
O 384.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_wavelength     1.54056
_diffrn_radiation_type           'Cu K\a'
_pd_proc_ls_prof_R_factor        0.0407
_pd_proc_ls_prof_wR_factor       0.0544
_pd_proc_ls_prof_wR_expected     0.0372
_refine_ls_R_Fsqd_factor         0.14874

_pd_proc_ls_background_function  
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    569.970     2:   -217.236     3:    111.135     4:   -16.9454    
      5:    42.5055     6:   -74.5911     7:    58.0775     8:  -0.241614    
      9:   -57.5288    10:    66.7189    11:   -41.8481    12:    28.1717    
     13:   -32.8970    14:    31.5601    15:   -37.3131    16:    32.5573    
     17:   -11.7137    18:   -7.49439    19:    22.5493    20:   -19.6634    
     21:    20.5096    22:   -24.6004    23:    27.2214    24:   -23.5112    
     25:    20.9318    26:   -20.6394    27:    11.5724    28:   -6.32314    
     29:   -1.41752    30:    4.84308    31:   -5.72703    32:    13.6873    
     33:   -11.1686    34:    11.2054    35:   -3.78895    36:    13.3271    
;

_exptl_absorpt_process_details   
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_T_max  1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min   1.00000
_gsas_exptl_extinct_corr_T_max   1.00000

_pd_proc_ls_profile_function     
;
 CW Profile function number 3 with  19 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.
 #1(GU)   =  205.019 #2(GV)   =  -34.879 #3(GW)   =   28.534
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =    0.000
 #7(S/L)  =   0.0239 #8(H/L)  =   0.0242
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.019 #15(L22) =    0.162 #16(L33) =    0.124
 #17(L12) =   -0.068 #18(L13) =    0.030 #19(L23) =    0.048
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_info_datetime           2019-07-02T13:59:27
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        3.0
_pd_meas_2theta_range_max        69.99
_pd_meas_2theta_range_inc        0.01
_pd_proc_2theta_range_min        3.01701
_pd_proc_2theta_range_max        70.00701
_pd_proc_2theta_range_inc        0.01

loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1291.0 0.0 -560298.68750 .
1274.0 0.0 -541185.06250 .
1310.0 0.0 -522655.09375 .
1285.0 0.0 -504691.96875 .
1226.0 0.0 -487279.68750 .
1247.0 0.0 -470403.84375 .
1251.0 0.0 -454049.03125 .
1272.0 0.0 -438201.90625 .
1248.0 0.0 -422847.06250 .
1220.0 0.0 -407971.96875 .
1262.0 0.0 -393562.43750 .
1229.0 0.0 -379605.81250 .
1249.0 0.0 -366089.37500 .
1227.0 0.0 -353000.18750 .
1250.0 0.0 -340327.53125 .
1261.0 0.0 -328058.28125 .
1201.0 0.0 -316181.59375 .
1216.0 0.0 -304686.68750 .
1177.0 0.0 -293561.59375 .
1127.0 0.0 -282796.68750 .
1168.0 0.0 -272381.00000 .
1190.0 0.0 -262305.06250 .
1172.0 0.0 -252558.45313 .
1177.0 0.0 -243131.62500 .
1171.0 0.0 -234016.12500 .
1166.0 0.0 -225201.75000 .
1188.0 0.0 -216680.28125 .
1192.0 0.0 -208442.81250 .
1128.0 0.0 -200481.17188 .
1134.0 0.0 -192787.12500 .
1123.0 0.0 -185352.81250 .
1168.0 0.0 -178170.43750 .
1078.0 0.0 -171232.18750 .
1176.0 0.0 -164531.34375 .
1097.0 0.0 -158060.21875 .
1049.0 0.0 -151811.96875 .
1090.0 0.0 -145779.96875 .
1124.0 0.0 -139957.65625 .
1115.0 0.0 -134338.21875 .
1069.0 0.0 -128915.96094 .
1139.0 0.0 -123684.57031 .
1113.0 0.0 -118638.19531 .
1107.0 0.0 -113771.03906 .
1068.0 0.0 -109077.71875 .
1114.0 0.0 -104552.39063 .
1091.0 0.0 -100190.19531 .
1047.0 0.0 -95985.75000 .
1075.0 0.0 -91934.08594 .
1073.0 0.0 -88030.46094 .
1097.0 0.0 -84270.13281 .
1106.0 0.0 -80648.42969 .
1002.0 0.0 -77160.99219 .
1067.0 0.0 -73803.31250 .
1053.0 0.0 -70571.42969 .
1042.0 0.0 -67461.08594 .
1057.0 0.0 -64468.38281 .
969.0 0.0 -61589.39063 .
1080.0 0.0 -58820.36719 .
1072.0 0.0 -56157.77734 .
1012.0 0.0 -53597.99609 .
999.0 0.0 -51137.57031 .
1004.0 0.0 -48773.18750 .
1008.0 0.0 -46501.58203 .
1043.0 0.0 -44319.66797 .
1059.0 0.0 -42224.40625 .
1055.0 0.0 -40212.79688 .
1038.0 0.0 -38281.94141 .
987.0 0.0 -36429.12891 .
976.0 0.0 -34651.55469 .
1004.0 0.0 -32946.66406 .
956.0 0.0 -31311.88086 .
952.0 0.0 -29744.74609 .
990.0 0.0 -28242.87695 .
963.0 0.0 -26803.95313 .
993.0 0.0 -25425.72461 .
972.0 0.0 -24106.01367 .
969.0 0.0 -22842.69727 .
1000.0 0.0 -21633.70508 .
984.0 0.0 -20477.06641 .
981.0 0.0 -19370.89648 .
925.0 0.0 -18313.29883 .
941.0 0.0 -17302.46680 .
969.0 0.0 -16336.66504 .
980.0 0.0 -15414.21094 .
1010.0 0.0 -14533.42578 .
956.0 0.0 -13692.77246 .
972.0 0.0 -12890.69043 .
1016.0 0.0 -12125.69531 .
929.0 0.0 -11396.36133 .
905.0 0.0 -10701.30176 .
978.0 0.0 -10039.18750 .
977.0 0.0 -9408.68359 .
944.0 0.0 -8808.54980 .
958.0 0.0 -8237.57422 .
972.0 0.0 -7694.57568 .
954.0 0.0 -7178.43164 .
939.0 0.0 -6688.02881 .
919.0 0.0 -6222.31982 .
904.0 0.0 -5780.28857 .
959.0 0.0 -5360.92969 .
939.0 0.0 -4963.30664 .
964.0 0.0 -4586.48193 .
958.0 0.0 -4229.60059 .
910.0 0.0 -3891.75513 .
917.0 0.0 -3572.15869 .
852.0 0.0 -3269.99316 .
886.0 0.0 -2984.51294 .
914.0 0.0 -2714.95142 .
908.0 0.0 -2460.61304 .
959.0 0.0 -2220.78833 .
946.0 0.0 -1994.83997 .
933.0 0.0 -1782.10474 .
936.0 0.0 -1581.98413 .
949.0 0.0 -1393.87720 .
950.0 0.0 -1217.22107 .
890.0 0.0 -1051.45862 .
884.0 0.0 -896.07489 .
897.0 0.0 -750.54669 .
948.0 0.0 -614.40363 .
885.0 0.0 -487.16321 .
925.0 0.0 -368.38385 .
930.0 0.0 -257.62469 .
880.0 0.0 -154.48346 .
910.0 0.0 -58.54752 .
935.0 0.0 30.55174 .
973.0 0.0 113.19508 .
946.0 0.0 189.72513 .
915.0 0.0 260.48227 .
941.0 0.0 325.78961 .
958.0 0.0 385.95334 .
942.0 0.0 441.27328 .
904.0 0.0 492.03036 .
916.0 0.0 538.50085 .
921.0 0.0 580.93842 .
925.0 0.0 619.59509 .
902.0 0.0 654.70435 .
844.0 0.0 686.49536 .
893.0 0.0 715.18250 .
894.0 0.0 740.97235 .
910.0 0.0 764.06030 .
905.0 0.0 784.63531 .
936.0 0.0 802.87329 .
890.0 0.0 818.94598 .
927.0 0.0 833.01282 .
922.0 0.0 845.22937 .
911.0 0.0 855.73944 .
878.0 0.0 864.68231 .
908.0 0.0 872.18909 .
877.0 0.0 878.38409 .
902.0 0.0 883.38495 .
894.0 0.0 887.30353 .
929.0 0.001076 890.24481 915.11615
897.0 0.001115 892.30847 917.51642
899.0 0.001112 893.58844 919.13989
912.0 0.001096 894.17334 920.07544
902.0 0.001109 894.14655 920.40668
859.0 0.001164 893.58630 920.21204
919.0 0.001088 892.56647 919.56561
854.0 0.001171 891.15607 918.53662
881.0 0.001135 889.41962 917.18988
908.0 0.001101 887.41791 915.58630
904.0 0.001106 885.20734 913.78265
918.0 0.001089 882.84070 911.83191
939.0 0.001065 880.36676 909.78320
921.0 0.001086 877.83124 907.68243
904.0 0.001106 875.27612 905.57190
905.0 0.001105 872.74048 903.49109
930.0 0.001075 870.25989 901.47577
941.0 0.001063 867.86780 899.55975
916.0 0.001092 865.59406 897.77325
976.0 0.001025 863.46625 896.14417
920.0 0.001087 861.50934 894.69794
895.0 0.001117 859.74603 893.45752
921.0 0.001086 858.19647 892.44360
888.0 0.001126 856.87915 891.67499
936.0 0.001068 855.80981 891.16791
888.0 0.001126 855.00269 890.93701
905.0 0.001105 854.47028 890.99536
904.0 0.001106 854.22272 891.35358
917.0 0.001091 854.26929 892.02136
900.0 0.001111 854.61707 893.00647
943.0 0.001060 855.27191 894.31525
958.0 0.001044 856.23828 895.95282
924.0 0.001082 857.51935 897.92291
983.0 0.001017 859.11682 900.22791
961.0 0.001041 861.03162 902.86945
961.0 0.001041 863.26324 905.84772
891.0 0.001122 865.81049 909.16235
948.0 0.001055 868.67084 912.81146
941.0 0.001063 871.84113 916.79291
924.0 0.001082 875.31750 921.10358
996.0 0.001004 879.09479 925.73932
891.0 0.001122 883.16791 930.69592
910.0 0.001099 887.53015 935.96777
1017.0 0.000983 892.17542 941.54980
966.0 0.001035 897.09570 947.43512
950.0 0.001053 902.28363 953.61768
975.0 0.001026 907.73053 960.08990
886.0 0.001129 913.42798 966.84479
954.0 0.001048 919.36682 973.87463
949.0 0.001054 925.53760 981.17133
990.0 0.001010 931.93060 988.72687
1003.0 0.000997 938.53546 996.53259
996.0 0.001004 945.34277 1004.58075
971.0 0.001030 952.34113 1012.86188
1009.0 0.000991 959.52075 1021.36829
1015.0 0.000985 966.87042 1030.09070
995.0 0.001005 974.37958 1039.02112
1041.0 0.000961 982.03705 1048.15051
970.0 0.001031 989.83264 1057.47144
1002.0 0.000998 997.75385 1066.97412
1067.0 0.000937 1005.79138 1076.65234
1052.0 0.000951 1013.93274 1086.49658
1004.0 0.000996 1022.16809 1096.50049
988.0 0.001012 1030.48584 1106.65625
1033.0 0.000968 1038.87561 1116.95740
1030.0 0.000971 1047.32593 1127.39661
1097.0 0.000912 1055.82715 1137.96887
1100.0 0.000909 1064.36780 1148.66772
1111.0 0.000900 1072.93823 1159.48901
1087.0 0.000920 1081.52747 1170.42737
1109.0 0.000902 1090.12573 1181.47961
1078.0 0.000928 1098.72302 1192.64258
1180.0 0.000847 1107.30981 1203.91443
1153.0 0.000867 1115.87598 1215.29358
1155.0 0.000866 1124.41309 1226.78076
1170.0 0.000855 1132.91113 1238.37646
1209.0 0.000827 1141.36084 1250.08350
1215.0 0.000823 1149.75427 1261.90759
1159.0 0.000863 1158.08203 1273.85583
1198.0 0.000835 1166.33704 1285.94080
1294.0 0.000773 1174.50989 1298.17834
1356.0 0.000737 1182.59363 1310.59326
1346.0 0.000743 1190.57971 1323.21912
1338.0 0.000747 1198.46204 1336.10571
1319.0 0.000758 1206.23230 1349.32007
1383.0 0.000723 1213.88464 1362.95667
1425.0 0.000702 1221.41150 1377.14136
1472.0 0.000679 1228.80713 1392.04309
1429.0 0.000700 1236.06519 1407.88013
1477.0 0.000677 1243.17993 1424.92932
1493.0 0.000670 1250.14526 1443.53113
1551.0 0.000645 1256.95667 1464.09595
1602.0 0.000624 1263.60815 1487.09985
1664.0 0.000601 1270.09570 1513.08228
1714.0 0.000583 1276.41370 1542.63025
1751.0 0.000571 1282.55872 1576.36353
1791.0 0.000558 1288.52600 1614.90430
1900.0 0.000526 1294.31213 1658.84814
1938.0 0.000516 1299.91309 1708.72461
1938.0 0.000516 1305.32593 1764.96326
2031.0 0.000492 1310.54724 1827.86536
2089.0 0.000479 1315.57385 1897.59326
2104.0 0.000475 1320.40332 1974.17102
2080.0 0.000481 1325.03320 2057.49292
2314.0 0.000432 1329.46130 2147.34595
2336.0 0.000428 1333.68542 2243.44604
2525.0 0.000396 1337.70386 2345.47900
2496.0 0.000401 1341.51501 2453.12305
2663.0 0.000376 1345.11780 2566.07300
2724.0 0.000367 1348.51038 2684.06689
2812.0 0.000356 1351.69263 2806.89941
2986.0 0.0003349 1354.66321 2934.41724
3111.0 0.0003214 1357.42163 3066.53125
3102.0 0.0003224 1359.96753 3203.22437
3282.0 0.0003047 1362.30090 3344.53027
3296.0 0.0003034 1364.42151 3490.53418
3446.0 0.0002902 1366.32947 3641.37720
3773.0 0.0002650 1368.02539 3797.24683
3851.0 0.0002597 1369.50964 3958.35889
3982.0 0.0002511 1370.78259 4124.97412
4104.0 0.0002437 1371.84534 4297.39355
4165.0 0.0002401 1372.69897 4475.94336
4555.0 0.0002195 1373.34436 4660.98486
4689.0 0.0002133 1373.78296 4852.93115
4973.0 0.0002011 1374.01599 5052.22168
5140.0 0.0001946 1374.04517 5259.34229
5278.0 0.0001895 1373.87207 5474.83838
5713.0 0.0001750 1373.49841 5699.30371
5684.0 0.0001759 1372.92627 5933.39209
6203.0 0.0001612 1372.15747 6177.84229
6296.0 0.0001588 1371.19458 6433.46826
6643.0 0.0001505 1370.03931 6701.17822
6927.0 0.0001444 1368.69434 6982.00391
7303.0 0.0001369 1367.16199 7277.10840
7459.0 0.0001341 1365.44495 7587.81250
7986.0 0.0001252 1363.54578 7915.63574
8289.0 0.0001206 1361.46716 8262.33789
8709.0 0.0001148 1359.21204 8629.96875
9165.0 0.0001091 1356.78308 9020.95801
9568.0 0.0001045 1354.18335 9438.18652
10025.0 0.0000998 1351.41602 9885.11035
10646.0 0.0000939 1348.48376 10365.91309
11059.0 0.0000904 1345.39026 10885.62891
11755.0 0.0000851 1342.13831 11450.30859
12253.0 0.0000816 1338.73157 12067.15625
12975.0 0.0000771 1335.17285 12744.53320
13795.0 0.0000725 1331.46606 13491.88086
14588.0 0.0000685 1327.61389 14319.35742
15388.0 0.0000650 1323.62048 15237.16895
16760.0 0.0000597 1319.48889 16254.44824
17664.0 0.0000566 1315.22290 17377.66602
18855.0 0.0000530 1310.82581 18608.58398
20106.0 0.0000497 1306.30127 19941.78516
21417.0 0.0000467 1301.65283 21362.14844
22612.0 0.0000442 1296.88403 22842.49023
24528.0 0.0000408 1291.99890 24341.85352
26147.0 0.0000382 1287.00024 25804.89844
27547.0 0.0000363 1281.89270 27162.72266
29207.0 0.0000342 1276.67908 28335.39648
30132.0 0.0000332 1271.36353 29236.26758
31024.0 0.0000322 1265.94910 29778.18359
31097.0 0.0000322 1260.44019 29881.90234
30883.0 0.0000324 1254.83997 29487.14258
29248.0 0.0000342 1249.15234 28565.78516
27737.0 0.0000361 1243.38062 27134.08984
25405.0 0.0000394 1237.52869 25257.76367
22929.0 0.0000436 1231.59973 23044.34961
20351.0 0.0000491 1225.59790 20624.37500
18015.0 0.0000555 1219.52649 18129.70508
15190.0 0.0000658 1213.38916 15677.18848
12786.0 0.0000782 1207.18909 13360.14258
10880.0 0.0000919 1200.93030 11245.75781
9329.0 0.0001072 1194.61548 9375.82813
7664.0 0.0001305 1188.24890 7769.28125
6491.0 0.0001541 1181.83362 6425.82324
5626.0 0.0001777 1175.37292 5330.29883
4803.0 0.0002082 1168.87048 4457.35498
4023.0 0.0002486 1162.32922 3775.91528
3578.0 0.0002795 1155.75281 3253.07056
3170.0 0.0003155 1149.14392 2857.08154
2903.0 0.0003445 1142.50659 2559.40991
2639.0 0.000379 1135.84314 2335.81055
2451.0 0.000408 1129.15747 2166.66528
2255.0 0.000443 1122.45178 2036.76013
2102.0 0.000476 1115.73010 1934.73694
1972.0 0.000507 1108.99438 1852.39172
1813.0 0.000552 1102.24841 1783.96851
1774.0 0.000564 1095.49463 1725.51953
1611.0 0.000621 1088.73621 1674.38123
1671.0 0.000598 1081.97546 1628.76868
1583.0 0.000632 1075.21570 1587.48193
1517.0 0.000659 1068.45911 1549.70032
1531.0 0.000653 1061.70898 1514.84656
1440.0 0.000694 1054.96716 1482.49719
1374.0 0.000728 1048.23706 1452.33081
1394.0 0.000717 1041.52026 1424.09033
1395.0 0.000717 1034.82007 1397.56628
1333.0 0.000750 1028.13794 1372.58069
1354.0 0.000739 1021.47717 1348.98254
1250.0 0.000800 1014.83948 1326.63940
1216.0 0.000822 1008.22705 1305.43628
1209.0 0.000827 1001.64252 1285.27222
1156.0 0.000865 995.08752 1266.05676
1183.0 0.000845 988.56458 1247.71130
1211.0 0.000826 982.07538 1230.16467
1209.0 0.000827 975.62207 1213.35400
1201.0 0.000833 969.20624 1197.22290
1163.0 0.000860 962.83020 1181.72131
1094.0 0.000914 956.49536 1166.80359
1128.0 0.000887 950.20361 1152.42920
1097.0 0.000912 943.95667 1138.56165
1070.0 0.000935 937.75623 1125.16772
1055.0 0.000948 931.60370 1112.21741
998.0 0.001002 925.50085 1099.68372
1066.0 0.000938 919.44867 1087.54150
1026.0 0.000975 913.44916 1075.76917
977.0 0.001024 907.50317 1064.34558
996.0 0.001004 901.61255 1053.25269
1041.0 0.000961 895.77789 1042.47302
938.0 0.001066 890.00122 1031.99146
945.0 0.001058 884.28278 1021.79321
946.0 0.001057 878.62451 1011.86578
949.0 0.001054 873.02679 1002.19653
994.0 0.001006 867.49115 992.77490
920.0 0.001087 862.01807 983.59021
878.0 0.001139 856.60870 974.63318
944.0 0.001059 851.26410 965.89539
927.0 0.001079 845.98450 957.36816
887.0 0.001127 840.77124 949.04456
907.0 0.001103 835.62469 940.91730
892.0 0.001121 830.54578 932.98010
914.0 0.001094 825.53467 925.22650
883.0 0.001133 820.59253 917.65155
845.0 0.001183 815.71899 910.24896
877.0 0.001140 810.91559 903.01483
862.0 0.001160 806.18213 895.94403
855.0 0.001170 801.51910 889.03217
862.0 0.001160 796.92682 882.27521
891.0 0.001122 792.40570 875.66943
887.0 0.001127 787.95593 869.21094
839.0 0.001192 783.57782 862.89655
838.0 0.001193 779.27124 856.72260
814.0 0.001229 775.03687 850.68646
806.0 0.001241 770.87427 844.78479
829.0 0.001206 766.78406 839.01514
851.0 0.001175 762.76581 833.37451
841.0 0.001189 758.81976 827.86053
780.0 0.001282 754.94550 822.47034
814.0 0.001229 751.14362 817.20221
822.0 0.001217 747.41339 812.05334
808.0 0.001238 743.75494 807.02179
836.0 0.001196 740.16815 802.10547
819.0 0.001221 736.65259 797.30212
801.0 0.001248 733.20837 792.61011
762.0 0.001312 729.83490 788.02722
745.0 0.001342 726.53210 783.55182
783.0 0.001277 723.29950 779.18188
835.0 0.001198 720.13678 774.91577
763.0 0.001311 717.04346 770.75159
797.0 0.001255 714.01941 766.68799
801.0 0.001248 711.06384 762.72290
781.0 0.001280 708.17670 758.85516
709.0 0.001410 705.35712 755.08289
741.0 0.001350 702.60498 751.40472
766.0 0.001305 699.91931 747.81885
752.0 0.001330 697.29993 744.32410
716.0 0.001397 694.74597 740.91864
732.0 0.001366 692.25720 737.60144
725.0 0.001379 689.83264 734.37073
770.0 0.001299 687.47192 731.22522
753.0 0.001328 685.17426 728.16339
763.0 0.001311 682.93909 725.18408
747.0 0.001339 680.76556 722.28564
724.0 0.001381 678.65314 719.46692
735.0 0.001361 676.60101 716.72644
725.0 0.001379 674.60852 714.06299
725.0 0.001379 672.67499 711.47522
735.0 0.001361 670.79950 708.96173
739.0 0.001353 668.98132 706.52124
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473.0 0.002114 460.12915 486.94955
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467.0 0.002141 471.89450 493.75464
491.0 . . .
_pd_meas_number_of_points        6700
_pd_proc_number_of_points        6700

_reflns_number_total             191
_reflns_limit_h_min              1
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              10
_reflns_d_resolution_high        1.347
_reflns_d_resolution_low         14.315
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
