LMucko/crystallography-open-database huggingface dataset:
Crystal structure and Raman Scattering Investigation of Anhydrous (NH~4~)~2~(Mo~2~(S~2~)~6~)
Wignacourt, J P; Drache, M; Swinnea, J S; Steinfink, H; Lorriaux-Rubbens, A; Wallart, F; Canadian Journal of Appl. Spectrosc. 37 (1992) 49–54; doi:

data_1004093
_publ_section_title
;
Crystal structure and Raman Scattering Investigation of Anhydrous
(NH~4~)~2~(Mo~2~(S~2~)~6~)
;
_journal_coden_ASTM              CJSPEM
_journal_issue                   2
_journal_name_full               'Canadian Journal of Appl. Spectrosc.'
_journal_page_first              49
_journal_page_last               54
_journal_volume                  37
_journal_year                    1992
_chemical_formula_structural     '(N H4)2 (Mo2 (S2)6)'
_chemical_formula_sum            'H8 Mo2 N2 S12'
_chemical_name_systematic        'Ammonium hexaperthiodimolybdate(V)'
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   19.469(4)
_cell_length_b                   12.530(4)
_cell_length_c                   12.070(4)
_cell_volume                     2944.4
_exptl_crystal_density_meas      2.1
_refine_ls_R_factor_all          0.058
_cod_database_code               1004093
Nouvelles phases du systeme Bi~2~O~3~-BiPO~4~ . II.Structure et proprietes electriques d'une solution solide de type sillenite
Wignacourt, J P; Drache, M; Conflant, P; Boivin, J C; Journal de Chimie Physique et de Physico-Chimie Biologique 88 (1991) 1939–1949; doi:

data_1004094
_publ_section_title
;
Nouvelles phases du systeme Bi~2~O~3~-BiPO~4~ . II.Structure et
proprietes electriques d'une solution solide de type sillenite
;
_journal_coden_ASTM              JCPBAN
_journal_name_full
;
Journal de Chimie Physique et de Physico-Chimie Biologique
;
_journal_page_first              1939
_journal_page_last               1949
_journal_volume                  88
_journal_year                    1991
_chemical_formula_structural     'Bi9.872 Bi1.223 P0.853 O20'
_chemical_formula_sum            'Bi11.095 O20 P0.853'
_chemical_name_systematic
;
Bismuth(III) bismuth(V) phosphorus oxide (9.9/1.2/.9/20)
;
_space_group_IT_number           197
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      197
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.169(1)
_cell_length_b                   10.169(2)
_cell_length_c                   10.169(2)
_cell_volume                     1051.6
_refine_ls_R_factor_all          0.029
_cod_original_formula_sum        'Bi11.095 O20 P.853'
_cod_database_code               1004094
Investigations structurales des composes K~3-x~(InX~6- x~(H~2~O)~x~,nH~2~O). I. Etude cristallographique (X=Br); comparaison des distances indium-ligand (X=Cl,Br)
Lornaux-Rubbens, A; Wignacourt, J P; Drache, M; Wallart, F; Journal de Chimie Physique et de Physico-Chimie Biologique 88 (1991) 2041–2055; doi:

data_1004095
_publ_section_title
;
Investigations structurales des composes K~3-x~(InX~6-
x~(H~2~O)~x~,nH~2~O). I. Etude cristallographique (X=Br); comparaison
des distances indium-ligand (X=Cl,Br)
;
_journal_coden_ASTM              JCPBAN
_journal_name_full
;
Journal de Chimie Physique et de Physico-Chimie Biologique
;
_journal_page_first              2041
_journal_page_last               2055
_journal_volume                  88
_journal_year                    1991
_chemical_formula_structural     'K3 (In Br6) (H2 O)1.5'
_chemical_formula_sum            'Br6 H3 In K3 O1.5'
_chemical_name_systematic        'Potassium hexabromoindate sesquihydrate'
_space_group_IT_number           107
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      107
_symmetry_space_group_name_Hall  'I 4 -2'
_symmetry_space_group_name_H-M   'I 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            14
_cell_length_a                   16.563(7)
_cell_length_b                   16.563(7)
_cell_length_c                   18.563(6)
_cell_volume                     5092.4
_exptl_crystal_density_meas      3.34
_refine_ls_R_factor_all          0.075
_cod_original_formula_sum        'H3 Br6 In K3 O1.5'
_cod_database_code               1004095
Investigations structurales des composes K~3-x~(InX~6- x~(H~2~O)~x~,nH~2~O). I. Etude cristallographique (X=Br); comparaison des distances indium-ligand (X=Cl,Br)
Lornaux-Rubbens, A; Wignacourt, J P; Drache, M; Wallart, F; Journal de Chimie Physique et de Physico-Chimie Biologique 88 (1991) 2041–2055; doi:

data_1004096
_publ_section_title
;
Investigations structurales des composes K~3-x~(InX~6-
x~(H~2~O)~x~,nH~2~O). I. Etude cristallographique (X=Br); comparaison
des distances indium-ligand (X=Cl,Br)
;
_journal_coden_ASTM              JCPBAN
_journal_name_full
;
Journal de Chimie Physique et de Physico-Chimie Biologique
;
_journal_page_first              2041
_journal_page_last               2055
_journal_volume                  88
_journal_year                    1991
_chemical_formula_structural     'K2 (In Br5) (H2 O)'
_chemical_formula_sum            'Br5 H2 In K2 O'
_chemical_name_systematic        'Potassium pentabromoindate hydrate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.509(6)
_cell_length_b                   10.369(7)
_cell_length_c                   7.590(3)
_cell_volume                     1141.9
_refine_ls_R_factor_all          0.058
_cod_original_formula_sum        'H2 Br5 In K2 O'
_cod_database_code               1004096
_cod_depositor_comments
;
 Removing dummy H atoms since the hydrogen atoms they represent are already
 marked using the _atom_site_attached_hydrogens data item.

 Antanas Vaitkus,
 2017-09-11
;
Electrical and structural investigations on a new bismuth lead vanadium oxide solid electrolyte
Vannier, R N; Mairesse, G; Nowogrocki, G; Abraham, F; Boivin, J C; Solid State Ionics 53 (1992) 713–722; doi:

data_1004097
_publ_section_title
;
Electrical and structural investigations on a new bismuth lead vanadium
oxide solid electrolyte
;
_journal_coden_ASTM              SSIOD3
_journal_name_full               'Solid State Ionics'
_journal_page_first              713
_journal_page_last               722
_journal_volume                  53
_journal_year                    1992
_chemical_formula_structural     'Bi1.9 Pb0.2 V0.9 O5.3'
_chemical_formula_sum            'Bi1.9 O5.3 Pb0.2 V0.9'
_chemical_name_systematic
;
Bismuth lead vanadium oxide (1.9/0.2/0.9/5.3)
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.965(3)
_cell_length_b                   3.965(3)
_cell_length_c                   15.46(1)
_cell_volume                     243.1
_refine_ls_R_factor_all          0.042
_cod_original_formula_sum        'Bi1.9 O5.3 Pb.2 V.9'
_cod_database_code               1004097
Evidence for ionic isomerism in complex salts. X-ray evidence in K~3~InCl~6~.H~2~O
Wignacourt, J - P; Nowogrocki, G; Mairesse, G; Barbier, P; Reviews in Inorganic Chemistry 2 (1980) 207–217; doi:

data_1004098
_publ_section_title
;
Evidence for ionic isomerism in complex salts. X-ray evidence in
K~3~InCl~6~.H~2~O
;
_journal_coden_ASTM              RICHD7
_journal_name_full               'Reviews in Inorganic Chemistry'
_journal_page_first              207
_journal_page_last               217
_journal_volume                  2
_journal_year                    1980
_chemical_formula_structural     'K3 (In Cl6) (H2 O)'
_chemical_formula_sum            'Cl6 H2 In K3 O'
_chemical_name_systematic        'Potassium hexachloroindate hydrate'
_space_group_IT_number           107
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      107
_symmetry_space_group_name_Hall  'I 4 -2'
_symmetry_space_group_name_H-M   'I 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            14
_cell_length_a                   15.723(9)
_cell_length_b                   15.723(9)
_cell_length_c                   18.069(18)
_cell_volume                     4466.9
_exptl_crystal_density_meas      2.42
_refine_ls_R_factor_all          0.029
_cod_original_formula_sum        'H2 Cl6 In K3 O'
_cod_database_code               1004098
Oxygen atom thermal vibration anisotropy in Ba~0.87~ K~0.13~ Bi O~3~.
Wignacourt, J P; Swinnea, J S; Steinfink, H; Goodenough, J B; Applied Physics Letters 53 (1988) 1753–1755; doi:10.1063/1.100430

data_1004099
_publ_section_title
;
Oxygen atom thermal vibration anisotropy in Ba~0.87~ K~0.13~ Bi O~3~.
;
_journal_coden_ASTM              APPLAB
_journal_name_full               'Applied Physics Letters'
_journal_page_first              1753
_journal_page_last               1755
_journal_paper_doi               10.1063/1.100430
_journal_volume                  53
_journal_year                    1988
_chemical_formula_structural     '(Ba0.87 K0.13) Bi O3'
_chemical_formula_sum            'Ba0.87 Bi K0.13 O3'
_chemical_name_systematic
;
Barium potassium bismuth trioxide (0.87/0.13/1/1)
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.3223(5)
_cell_length_b                   4.3223(5)
_cell_length_c                   4.3223(5)
_cell_volume                     80.8
_refine_ls_R_factor_all          0.0089
_cod_original_formula_sum        'Ba.87 Bi K.13 O3'
_cod_database_code               1004099
The crystal structure of SrNi~2~(PO4/4)~2~
Elbali, B; Boukhari, A; Aride, J; Abraham, F; Journal of Solid State Chemistry 104 (1993) 453–459; doi:10.1006/jssc.1993.1180

data_1004100
_publ_section_title              'The crystal structure of SrNi~2~(PO4/4)~2~'
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              453
_journal_page_last               459
_journal_paper_doi               10.1006/jssc.1993.1180
_journal_volume                  104
_journal_year                    1993
_chemical_formula_structural     'Sr Ni2 (P O4)2'
_chemical_formula_sum            'Ni2 O8 P2 Sr'
_chemical_name_systematic        'Strontium dinickel phosphate'
_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                110.58(1)
_cell_angle_beta                 100.87(1)
_cell_angle_gamma                98.01(1)
_cell_formula_units_Z            2
_cell_length_a                   5.468(1)
_cell_length_b                   6.667(1)
_cell_length_c                   9.156(1)
_cell_volume                     299.1
_refine_ls_R_factor_all          0.032
_cod_database_code               1004100
Thermal evolution of the crystal structure of the rhombohedral Bi~0.75~Sr~0.25~O~1.375~ phase: a single crystal neutron diffraction study
Mercurio, D; Champarnaud-Mesjard, J C; Frit, B; Conflant, P; Boivin, J C; Vogt, T; Journal of Solid State Chemistry 112 (1994) 1–8; doi:10.1006/jssc.1994.1255

data_1004101
_publ_section_title
;
Thermal evolution of the crystal structure of the rhombohedral
Bi~0.75~Sr~0.25~O~1.375~ phase: a single crystal neutron diffraction
study
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               8
_journal_paper_doi               10.1006/jssc.1994.1255
_journal_volume                  112
_journal_year                    1994
_chemical_formula_structural     'Bi0.75 Sr0.25 O1.36'
_chemical_formula_sum            'Bi0.75 O1.36 Sr0.25'
_chemical_name_systematic
;
Bismuth strontium oxide (0.75/0.25/1.4) - $-beta~2~
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   3.97
_cell_length_b                   3.97
_cell_length_c                   28.53999
_cell_volume                     389.6
_refine_ls_R_factor_all          0.024
_cod_original_sg_symbol_H-M      'R -3 m H'
_cod_original_formula_sum        'Bi.75 O1.36 Sr.25'
_cod_database_code               1004101
Thermal evolution of the crystal structure of the rhombohedral Bi~0.75~Sr~0.25~O~1.375~ phase: a single crystal neutron diffraction study
Mercurio, D; Champarnaud-Mesjard, J C; Frit, B; Conflant, P; Boivin, J C; Vogt, T; Journal of Solid State Chemistry 112 (1994) 1–8; doi:10.1006/jssc.1994.1255

data_1004102
_publ_section_title
;
Thermal evolution of the crystal structure of the rhombohedral
Bi~0.75~Sr~0.25~O~1.375~ phase: a single crystal neutron diffraction
study
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               8
_journal_paper_doi               10.1006/jssc.1994.1255
_journal_volume                  112
_journal_year                    1994
_chemical_formula_structural     'Bi0.75 Sr0.25 O1.36'
_chemical_formula_sum            'Bi0.75 O1.36 Sr0.25'
_chemical_name_systematic
;
Bismuth strontium oxide (0.75/0.25/1.4) - $-beta~2~
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   3.983
_cell_length_b                   3.983
_cell_length_c                   28.68999
_cell_volume                     394.2
_refine_ls_R_factor_all          0.038
_cod_original_sg_symbol_H-M      'R -3 m H'
_cod_original_formula_sum        'Bi.75 O1.36 Sr.25'
_cod_database_code               1004102
Thermal evolution of the crystal structure of the rhombohedral Bi~0.75~Sr~0.25~O~1.375~ phase: a single crystal neutron diffraction study
Mercurio, D; Champarnaud-Mesjard, J C; Frit, B; Conflant, P; Boivin, J C; Vogt, T; Journal of Solid State Chemistry 112 (1994) 1–8; doi:10.1006/jssc.1994.1255

data_1004103
_publ_section_title
;
Thermal evolution of the crystal structure of the rhombohedral
Bi~0.75~Sr~0.25~O~1.375~ phase: a single crystal neutron diffraction
study
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               8
_journal_paper_doi               10.1006/jssc.1994.1255
_journal_volume                  112
_journal_year                    1994
_chemical_formula_structural     'Bi0.75 Sr0.25 O1.37'
_chemical_formula_sum            'Bi0.75 O1.37 Sr0.25'
_chemical_name_systematic
;
Bismuth strontium oxide (0.75/0.25/1.4) - $-beta~1~
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   4.011
_cell_length_b                   4.011
_cell_length_c                   29.00999
_cell_volume                     404.2
_refine_ls_R_factor_all          0.043
_cod_original_sg_symbol_H-M      'R -3 m H'
_cod_original_formula_sum        'Bi.75 O1.37 Sr.25'
_cod_database_code               1004103
Bi~1.7~V~8~O~16~ The first Bi-hollandite-type compound
Abraham, F; Mentre, O; Journal of Solid State Chemistry 109 (1994) 127–133; doi:10.1006/jssc.1994.1082

data_1004104
_publ_section_title
;
Bi~1.7~V~8~O~16~ The first Bi-hollandite-type compound
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              127
_journal_page_last               133
_journal_paper_doi               10.1006/jssc.1994.1082
_journal_volume                  109
_journal_year                    1994
_chemical_formula_structural     'Bi1.62 V8 O16'
_chemical_formula_sum            'Bi1.62 O16 V8'
_chemical_name_systematic        'Bismuth vanadium oxide (1.7/8/16)'
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.930(4)
_cell_length_b                   9.930(4)
_cell_length_c                   2.914(1)
_cell_volume                     287.3
_refine_ls_R_factor_all          0.022
_cod_database_code               1004104
Crystal structure of a new bismuth copper oxyphosphate: Bi Cu2 P O6
Abraham, F; Ketatni, M; Mairesse, G; Mernari, B; European Journal of Solid State Inorganic Chemistry 31 (1994) 313–323; doi:

data_1004105
_publ_section_title
;
Crystal structure of a new bismuth copper oxyphosphate: Bi Cu2 P O6
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              313
_journal_page_last               323
_journal_volume                  31
_journal_year                    1994
_chemical_formula_structural     'Bi Cu2 (P O4) O2'
_chemical_formula_sum            'Bi Cu2 O6 P'
_chemical_name_systematic        'Bismuth dicopper phosphate(V) dioxide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.776(1)
_cell_length_b                   5.1730(6)
_cell_length_c                   7.7903(6)
_cell_volume                     474.6
_exptl_crystal_density_meas      6.48
_refine_ls_R_factor_all          0.029
_cod_database_code               1004105
Crystal structure and magnetic properties of Ba2 Ni (P O4)2
Elbali, B; Boukhari, A; Aride, J; Belaiche, M; Abraham, F; Drillon, M; European Journal of Solid State Inorganic Chemistry 31 (1994) 61–73; doi:

data_1004106
_publ_section_title
;
Crystal structure and magnetic properties of Ba2 Ni (P O4)2
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              61
_journal_page_last               73
_journal_volume                  31
_journal_year                    1994
_chemical_formula_structural     'Ba2 Ni (P O4)2'
_chemical_formula_sum            'Ba2 Ni O8 P2'
_chemical_name_systematic        'Dibarium nickel bis(phosphate(V))'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.72(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.312(1)
_cell_length_b                   8.789(2)
_cell_length_c                   16.06699(300)
_cell_volume                     750.1
_refine_ls_R_factor_all          0.031
_cod_database_code               1004106
Y6+x/3Si11−yAlyN20+x−yO1−x+y:Re3+ (Re = Ce3+, Tb3+, Sm3+) phosphors identified by solid-state combinatorial chemistry
Park, Woon Bae; Singh, Satendra Pal; Pyo, Myoungho; Sohn, Kee-Sun; Journal of Materials Chemistry 21 (2011) 5780–; doi:10.1039/c0jm03538f

data_7205918
_publ_section_title
;
 Y6+x/3Si11&#x2212;yAlyN20+x&#x2212;yO1&#x2212;x+y:Re3+ (Re = Ce3+,
 Tb3+, Sm3+) phosphors identified by solid-state combinatorial
 chemistry
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              5780
_journal_paper_doi               10.1039/c0jm03538f
_journal_volume                  21
_journal_year                    2011
_chemical_formula_sum            'N2 O7 Si2 Y4'
_chemical_formula_weight         551.83
_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'
_cell_angle_alpha                90.00000
_cell_angle_beta                 110.806(5)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.5492(4)
_cell_length_b                   10.4571(5)
_cell_length_c                   10.9153(5)
_cell_measurement_temperature    298
_cell_volume                     805.49(7)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.54930
_diffrn_source                   Synchrotron
_pd_meas_2theta_range_inc        0.010001
_pd_meas_2theta_range_max        130.50000
_pd_meas_2theta_range_min        10.00000
_pd_proc_2theta_range_inc        0.010001
_pd_proc_2theta_range_max        130.5033
_pd_proc_2theta_range_min        10.0033
_pd_proc_ls_prof_R_factor        6.3598
_pd_proc_ls_prof_wR_expected     5.6939
_pd_proc_ls_prof_wR_factor       8.9935
_pd_proc_wavelength              1.549300
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1381
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            9.3016
_cod_data_source_file            c0jm03538f.txt
_cod_data_source_block           Y4Si2O7N2
_cod_original_cell_volume        805.50(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7205918