LMucko/crystallography-open-database huggingface dataset:
Structural and dielectric studies of the phase behaviour of the topological ferroelectric La1-xNdxTaO4.
Cordrey, Keith J.; Stanczyk, Magda; Dixon, Charlotte A. L.; Knight, Kevin S.; Gardner, Jonathan; Morrison, Finlay D.; Lightfoot, Philip; Dalton transactions (Cambridge, England : 2003) 44 (2015) 10673–10680; doi:10.1039/c4dt03721a

data_7033691
_publ_section_title
;
 Structural and dielectric studies of the phase behaviour of the
 topological ferroelectric La1-xNdxTaO4.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10673
_journal_page_last               10680
_journal_paper_doi               10.1039/c4dt03721a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'La O4 Ta'
_chemical_formula_weight         383.85
_chemical_name_systematic        ' ?'
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_audit_creation_date             2014-05-12T15:11
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2014-05-12T15:11  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.93494(8)
_cell_length_b                   14.7566(4)
_cell_length_c                   5.63262(14)
_cell_volume                     327.066(14)
_computing_structure_refinement  GSAS
_pd_block_id                     2014-05-12T15:11|PHIL_phase1|phil||
_pd_phase_name
'from C:/GSAS/gsas/Neutron/100C/LaTaO4 ortho.cif'
_refine_ls_goodness_of_fit_all   2.58
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            c4dt03721a3.cif
_cod_data_source_block           PHIL_phase_1
_cod_depositor_comments
'Adding full bibliography for 7033691--7033694.cif.'
_cod_original_cell_volume        327.065(13)
_cod_database_code               7033691
Structural and dielectric studies of the phase behaviour of the topological ferroelectric La1-xNdxTaO4.
Cordrey, Keith J.; Stanczyk, Magda; Dixon, Charlotte A. L.; Knight, Kevin S.; Gardner, Jonathan; Morrison, Finlay D.; Lightfoot, Philip; Dalton transactions (Cambridge, England : 2003) 44 (2015) 10673–10680; doi:10.1039/c4dt03721a

data_7033692
_publ_section_title
;
 Structural and dielectric studies of the phase behaviour of the
 topological ferroelectric La1-xNdxTaO4.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10673
_journal_page_last               10680
_journal_paper_doi               10.1039/c4dt03721a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'La O4 Ta'
_chemical_formula_weight         383.85
_chemical_name_systematic        ' ?'
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_audit_creation_date             2014-05-13T15:38
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2014-05-13T15:38  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.94781(4)
_cell_length_b                   14.68792(20)
_cell_length_c                   5.67864(8)
_cell_volume                     329.277(7)
_computing_structure_refinement  GSAS
_pd_block_id                     2014-05-13T15:38|500C_phase1|phil||
_pd_phase_name
'from C:/GSAS/gsas/Neutron/100C/LaTaO4 ortho.cif'
_refine_ls_goodness_of_fit_all   2.23
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.75
_refine_ls_shift/su_mean         0.29
_cod_data_source_file            c4dt03721a4.cif
_cod_data_source_block           500C_phase_1
_cod_depositor_comments
'Adding full bibliography for 7033691--7033694.cif.'
_cod_original_cell_volume        329.276(6)
_cod_database_code               7033692
Structural and dielectric studies of the phase behaviour of the topological ferroelectric La1-xNdxTaO4.
Cordrey, Keith J.; Stanczyk, Magda; Dixon, Charlotte A. L.; Knight, Kevin S.; Gardner, Jonathan; Morrison, Finlay D.; Lightfoot, Philip; Dalton transactions (Cambridge, England : 2003) 44 (2015) 10673–10680; doi:10.1039/c4dt03721a

data_7033693
_publ_section_title
;
 Structural and dielectric studies of the phase behaviour of the
 topological ferroelectric La1-xNdxTaO4.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10673
_journal_page_last               10680
_journal_paper_doi               10.1039/c4dt03721a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'La O4 Ta'
_chemical_formula_weight         383.85
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2014-11-25T15:52
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2014-11-25T15:52  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.4586(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.63455(13)
_cell_length_b                   5.57528(9)
_cell_length_c                   7.81819(10)
_cell_volume                     326.147(9)
_computing_structure_refinement  GSAS
_pd_block_id                     2014-11-25T15:52|100C_phase1|phil||
_pd_phase_name
'from C:/GSAS/gsas/Neutron/10Nd/100C/LaTaO4 mono.cif'
_refine_ls_goodness_of_fit_all   1.61
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            c4dt03721a2.cif
_cod_data_source_block           100C_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (41
time).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (51
time).

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033691--7033694.cif.
;
_cod_original_cell_volume        326.147(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7033693
Structural and dielectric studies of the phase behaviour of the topological ferroelectric La1-xNdxTaO4.
Cordrey, Keith J.; Stanczyk, Magda; Dixon, Charlotte A. L.; Knight, Kevin S.; Gardner, Jonathan; Morrison, Finlay D.; Lightfoot, Philip; Dalton transactions (Cambridge, England : 2003) 44 (2015) 10673–10680; doi:10.1039/c4dt03721a

data_7033694
_publ_section_title
;
 Structural and dielectric studies of the phase behaviour of the
 topological ferroelectric La1-xNdxTaO4.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10673
_journal_page_last               10680
_journal_paper_doi               10.1039/c4dt03721a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'La O4 Ta'
_chemical_formula_weight         383.85
_chemical_name_systematic        ' ?'
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_audit_creation_date             2014-11-25T15:55
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2014-11-25T15:55  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.94615(5)
_cell_length_b                   14.70587(24)
_cell_length_c                   5.66392(10)
_cell_volume                     328.686(9)
_computing_structure_refinement  GSAS
_pd_block_id                     2014-11-25T15:55|500C_phase1|phil||
_pd_phase_name
'from C:/GSAS/gsas/Neutron/100C/LaTaO4 ortho.cif'
_refine_ls_goodness_of_fit_all   1.81
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            c4dt03721a5.cif
_cod_data_source_block           500C_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (38
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (43
times).

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033691--7033694.cif.
;
_cod_original_cell_volume        328.686(8)
_cod_database_code               7033694
Crystal structures of D-Y2S3 and Y2OS2
Schleid, Thomas; European Journal of Solid State and Inorganic Chemistry 29 (1992) 1015–1028; doi:

data_4030479
_publ_section_title
;
 Crystal structures of D-Y2S3 and Y2OS2
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              1015
_journal_page_last               1028
_journal_volume                  29
_journal_year                    1992
_chemical_formula_sum            'S3 Y2'
_chemical_formula_weight         274.007
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.601(4)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   17.5234(9)
_cell_length_b                   4.0107(3)
_cell_length_c                   10.1736(6)
_cell_volume                     706.97(8)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    25.627
_exptl_crystal_density_diffrn    3.862
_exptl_crystal_F_000             756
_refine_ls_number_reflns         2974
_refine_ls_R_factor_gt           0.042
_refine_ls_wR_factor_gt          0.028
_cod_data_source_file            EJSSIC-1992-29-1015-1028-1.cif
_cod_data_source_block           Y2S3
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4030479
Crystal structures of D-Y2S3 and Y2OS2
Schleid, Thomas; European Journal of Solid State and Inorganic Chemistry 29 (1992) 1015–1028; doi:

data_4030480
_publ_section_title
;
 Crystal structures of D-Y2S3 and Y2OS2
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              1015
_journal_page_last               1028
_journal_volume                  29
_journal_year                    1992
_chemical_formula_sum            'O S2 Y2'
_chemical_formula_weight         257.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.629(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2554(6)
_cell_length_b                   6.8852(5)
_cell_length_c                   6.8533(5)
_cell_volume                     384.05(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    31.056
_exptl_crystal_density_diffrn    4.462
_exptl_crystal_F_000             472
_refine_ls_number_reflns         1321
_refine_ls_R_factor_gt           0.031
_refine_ls_wR_factor_gt          0.029
_cod_data_source_file            EJSSIC-1992-29-1015-1028-2.cif
_cod_data_source_block           Y2OS2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4030480
Structure, properties and substitutional chemistry of LaSrCuGaO5
Kharlanov, A. L.; Antipov, E. V.; Bryntse, I.; Luzikova, A. V.; Kovba, L. M.; European Journal of Solid State and Inorganic Chemistry 29 (1992) 1041–1054; doi:

data_4030481
_publ_section_title
;
 Structure, properties and substitutional chemistry of LaSrCuGaO5
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              1041
_journal_page_last               1054
_journal_volume                  29
_journal_year                    1992
_chemical_formula_sum            'Cu Ga La O5 Sr'
_chemical_formula_weight         439.79
_space_group_IT_number           46
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      46
_symmetry_space_group_name_Hall  'I -2c 2'
_symmetry_space_group_name_H-M   'I 2 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5216(4)
_cell_length_b                   5.5205(1)
_cell_length_c                   5.3515(1)
_cell_volume                     488.097(17)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.542
_exptl_crystal_density_diffrn    6.058
_pd_proc_ls_prof_R_factor        0.068
_refine_ls_R_I_factor            0.052
_cod_data_source_file            EJSSIC-1992-29-1041-1054.cif
_cod_data_source_block           LaSrCuGaO5
_cod_database_code               4030481
Synthesis and crystal structure of the zintl phase LiSbTe2
Evain, M.; Boucher, F.; Brec, R.; Rouxel, J.; Jung, J.-S.; O-Connor, C. J.; European Journal of Solid State and Inorganic Chemistry 29 (1992) 1055–1063; doi:

data_4030482
_publ_section_title
;
 Synthesis and crystal structure of the zintl phase LiSbTe2
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              1055
_journal_page_last               1063
_journal_volume                  29
_journal_year                    1992
_chemical_formula_sum            'Li Sb Te2'
_chemical_formula_weight         383.90
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.10906(7)
_cell_length_b                   6.10906(7)
_cell_length_c                   6.10906(7)
_cell_volume                     227.994(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    18.371
_exptl_crystal_density_diffrn    5.592
_refine_ls_number_reflns         56
_refine_ls_R_factor_gt           0.041
_cod_data_source_file            EJSSIC-1992-29-1055-1063.cif
_cod_data_source_block           LiSbTe2
_cod_original_cell_volume        227.994(8)
_cod_database_code               4030482
Five-coordinated Ni2+ in Ni3Fe4(PO4)6
El Kira, A.; Gerardin, R.; Malaman, B.; Gleitzer, C.; European Journal of Solid State and Inorganic Chemistry 29 (1992) 1119–1131; doi:

data_4030483
_publ_section_title
;
 Five-coordinated Ni2+ in Ni3Fe4(PO4)6
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              1119
_journal_page_last               1131
_journal_volume                  29
_journal_year                    1992
_chemical_formula_sum            'Fe4 Ni3 O24 P6'
_chemical_formula_weight         969.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                67.86(9)
_cell_angle_beta                 68.51(9)
_cell_angle_gamma                78.88(9)
_cell_formula_units_Z            1
_cell_length_a                   6.3510(8)
_cell_length_b                   7.951(1)
_cell_length_c                   9.508(1)
_cell_volume                     413.0(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    7.484
_exptl_crystal_density_diffrn    3.897
_exptl_crystal_F_000             470
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1066
_refine_ls_R_factor_gt           0.037
_refine_ls_wR_factor_gt          0.038
_cod_data_source_file            EJSSIC-1992-29-1119-1131.cif
_cod_data_source_block           Ni3Fe4(PO4)6
_cod_database_code               4030483
Face-sharing octahedra in Cs~2~AlF~5~ and Cs~3~Al~2~F~9~
Armel Le Bail; Lubomir Smrcok; Powder Diffraction 30 (2015) 130–138; doi:10.1017/S0885715614001444

data_3000041
_publ_section_title
;
 Face-sharing octahedra in Cs~2~AlF~5~ and Cs~3~Al~2~F~9~
;
_journal_issue                   2
_journal_name_full               'Powder Diffraction'
_journal_page_first              130
_journal_page_last               138
_journal_paper_doi               10.1017/S0885715614001444
_journal_volume                  30
_journal_year                    2015
_chemical_formula_moiety         'Al2 F9, Al F6, 6(Cs)'
_chemical_formula_sum            'Al3 Cs6 F15'
_chemical_formula_weight         1163.40
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   6.36216(17)
_cell_length_b                   12.7523(4)
_cell_length_c                   11.4102(3)
_cell_measurement_temperature    295
_cell_volume                     925.73(5)
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  FULLPROF
_computing_structure_solution    ESPOIR
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Siemens D500'
_diffrn_measurement_method       'step scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    93.792
_exptl_crystal_density_diffrn    4.174
_exptl_crystal_F_000             1008.0
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        139.00000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        6701
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        139.0579
_pd_proc_2theta_range_min        5.0579
_pd_proc_ls_prof_R_factor        4.5449
_pd_proc_ls_prof_wR_expected     2.4165
_pd_proc_ls_prof_wR_factor       6.2085
_pd_proc_wavelength              1.540560
_refine_ls_goodness_of_fit_all   2.569
_refine_ls_number_parameters     93
_refine_ls_number_reflns         998
_refine_ls_number_restraints     25
_refine_ls_R_I_factor            3.9530
_refine_ls_shift/su_max          0.03
_cod_data_source_file            Cs2AlF5.cif
_cod_data_source_block           Cs2AlF5
_cod_depositor_comments
'Releasing structure 3000041 into public domain as published material.'
_cod_database_code               3000041
_pd_proc_ls_prof_cr_factor       10.4134
_pd_proc_ls_prof_cwr_factor      11.7231
_pd_proc_ls_prof_cwr_expected    4.5629
_pd_proc_ls_prof_chi2            6.6010
_pd_proc_ls_prof_echi2           6.6010
Face-sharing octahedra in Cs~2~AlF~5~ and Cs~3~Al~2~F~9~
Armel Le Bail; Lubomir Smrcok; Powder Diffraction 30 (2015) 130–138; doi:10.1017/S0885715614001444

data_3000042
_publ_section_title
;
 Face-sharing octahedra in Cs~2~AlF~5~ and Cs~3~Al~2~F~9~
;
_journal_issue                   2
_journal_name_full               'Powder Diffraction'
_journal_page_first              130
_journal_page_last               138
_journal_paper_doi               10.1017/S0885715614001444
_journal_volume                  30
_journal_year                    2015
_chemical_formula_moiety         'Al2 F9, 3(Cs)'
_chemical_formula_sum            'Al2 Cs3 F9'
_chemical_formula_weight         623.69
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            2
_cell_length_a                   6.25350(19)
_cell_length_b                   6.25350(19)
_cell_length_c                   14.7193(6)
_cell_measurement_temperature    295
_cell_volume                     498.50(3)
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Siemens D500'
_diffrn_measurement_method       'step scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    87.832
_exptl_crystal_density_diffrn    4.155
_exptl_crystal_F_000             544.0
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.040000
_pd_meas_2theta_range_max        130.00000
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        3001
_pd_proc_2theta_range_inc        0.040000
_pd_proc_2theta_range_max        129.9674
_pd_proc_2theta_range_min        9.9674
_pd_proc_ls_prof_R_factor        9.0741
_pd_proc_ls_prof_wR_expected     3.9430
_pd_proc_ls_prof_wR_factor       12.4418
_pd_proc_wavelength              1.540560
_refine_ls_goodness_of_fit_all   3.154
_refine_ls_number_parameters     61
_refine_ls_number_reflns         199
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.9856
_refine_ls_shift/su_max          0.03
_cod_data_source_file            Cs3AlF9.cif
_cod_data_source_block           Cs3Al2F9
_cod_depositor_comments
'Releasing structure 3000042 into public domain as published material.'
_cod_database_code               3000042
_pd_proc_ls_prof_cr_factor       16.3283
_pd_proc_ls_prof_cwr_factor      19.2966
_pd_proc_ls_prof_cwr_expected    6.1154
_pd_proc_ls_prof_chi2            9.9565
_pd_proc_ls_prof_echi2           9.9565