LMucko/crystallography-open-database huggingface dataset:
On the crystal structure of Bi~2~Te~2~O~7~
Mercurio, D.; Champarnaud-Mesjard, J. C.; Gouby, I.; Frit, B.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 49–65; doi:10.1016/S0992-4361(98)80014-3

data_4030907
_publ_section_title
;
 On the crystal structure of Bi~2~Te~2~O~7~
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   1
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              49
_journal_page_last               65
_journal_paper_doi               10.1016/S0992-4361(98)80014-3
_journal_volume                  35
_journal_year                    1998
_chemical_formula_sum            'Bi2 O7 Te2'
_chemical_formula_weight         785.16
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   22.794(5)
_cell_length_b                   5.526(1)
_cell_length_c                   22.065(5)
_cell_volume                     2779.3(10)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.594
_exptl_crystal_density_diffrn    7.50
_exptl_crystal_density_meas      7.37
_pd_proc_ls_prof_R_factor        0.0656
_pd_proc_ls_prof_wR_factor       0.0787
_refine_ls_number_parameters     84
_refine_ls_number_reflns         2792
_refine_ls_R_I_factor            0.0369
_cod_data_source_file            EJSSIC-1998-35-49-65.cif
_cod_data_source_block           Bi2Te2O7
_cod_depositor_comments
;
Structure first solved from single crystal X-ray data and
then Rietveld-refined from neutron data (Fullprof software)
;
_cod_database_code               4030907
Crystal structure and magnetic properties of the diuranium tritelluride U~2~Te~3~
Tougait, O.; Potel, M.; Levet, J. C.; Noel, H.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 67–76; doi:10.1016/S0992-4361(98)80015-5

data_4030908
_publ_section_title
;
 Crystal structure and magnetic properties of the diuranium tritelluride
 U~2~Te~3~
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   1
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              67
_journal_page_last               76
_journal_paper_doi               10.1016/S0992-4361(98)80015-5
_journal_volume                  35
_journal_year                    1998
_chemical_formula_sum            'Te3 U2'
_chemical_formula_weight         858.858
_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                   12.175(2)
_cell_length_b                   4.370(1)
_cell_length_c                   11.828(2)
_cell_volume                     629.3(2)
_diffrn_ambient_temperature      291
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    62.51
_exptl_crystal_density_diffrn    9.097
_exptl_crystal_F_000             1360
_refine_ls_number_parameters     32
_refine_ls_number_reflns         1100
_refine_ls_R_factor_gt           0.030
_refine_ls_wR_factor_gt          0.035
_cod_data_source_file            EJSSIC-1998-35-67-76.cif
_cod_data_source_block           U2Te3
_cod_database_code               4030908
Crystal structure of Ba~2~La~4~Ti~5~O~18~, member n = 6 of the homologous series (Ba,La)~n~Ti~n-1~O~3n~ of cation deficient perovskite-related compounds
Harre, N.; Mercurio, D.; Trolliard, G.; Frit, B.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 77–90; doi:10.1016/S0992-4361(98)80016-7

data_4030909
_publ_section_title
;
 Crystal structure of Ba~2~La~4~Ti~5~O~18~, member n = 6 of the homologous
 series (Ba,La)~n~Ti~n-1~O~3n~ of cation deficient perovskite-related
 compounds
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   1
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              77
_journal_page_last               90
_journal_paper_doi               10.1016/S0992-4361(98)80016-7
_journal_volume                  35
_journal_year                    1998
_chemical_formula_sum            'Ba2 La4 O18 Ti5'
_chemical_formula_weight         1357.6
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.5840(10)
_cell_length_b                   5.5840(10)
_cell_length_c                   41.178(8)
_cell_volume                     1112.0(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    19.098
_exptl_crystal_density_diffrn    6.082
_exptl_crystal_F_000             1782
_refine_ls_goodness_of_fit_ref   0.85
_refine_ls_number_parameters     46
_refine_ls_number_reflns         702
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_gt          0.0671
_cod_data_source_file            EJSSIC-1998-35-77-90.cif
_cod_data_source_block           Ba2La4Ti5O18
_cod_original_cell_volume        1112.0(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4030909
Synthesis and structure of T~2~-Al~2~MgC~2~
Bosselet, F.; Mentzen, B. F.; Viala, J. C.; Etoh, M. A.; Bouix, J.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 91–99; doi:10.1016/S0992-4361(98)80017-9

data_4030910
_publ_section_title
;
 Synthesis and structure of T~2~-Al~2~MgC~2~
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   1
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              91
_journal_page_last               99
_journal_paper_doi               10.1016/S0992-4361(98)80017-9
_journal_volume                  35
_journal_year                    1998
_chemical_formula_sum            'C2 Al2 Mg'
_chemical_formula_weight         102.289
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.3770(9)
_cell_length_b                   3.3770(9)
_cell_length_c                   5.817(1)
_cell_volume                     57.45(2)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    10.844
_exptl_crystal_density_diffrn    2.957
_exptl_crystal_F_000             50
_pd_proc_ls_prof_R_factor        0.0167
_pd_proc_ls_prof_wR_factor       0.0233
_refine_ls_number_parameters     10
_refine_ls_number_reflns         25
_refine_ls_R_I_factor            0.0373
_cod_data_source_file            EJSSIC-1998-35-91-99.cif
_cod_data_source_block           Al2MgC2
_cod_depositor_comments
;
Rietveld refinements, GSAS software
Large discrepancies between the calculated interatomic distances
and those given in the paper
;
_cod_original_cell_volume        57.45(4)
_cod_database_code               4030910
The crystal structure of K~2~[Cu~3~ZnF(PO~4~)~3~], a new mixed zinc copper phosphate
Massa, W.; Yakubovich, O. V.; Karimova, O. V.; Dem Yanetz, L. N.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 133–141; doi:10.1016/S0992-4361(98)80192-6

data_4030911
_publ_section_title
;
 The crystal structure of K~2~[Cu~3~ZnF(PO~4~)~3~], a new mixed zinc copper
 phosphate
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   2
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              133
_journal_page_last               141
_journal_paper_doi               10.1016/S0992-4361(98)80192-6
_journal_volume                  35
_journal_year                    1998
_chemical_formula_sum            'Cu3 F K2 O12 P3 Zn'
_chemical_formula_weight         638.10
_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                 90.134(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8890(2)
_cell_length_b                   14.3857(5)
_cell_length_c                   7.9017(3)
_cell_volume                     555.74(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    20.616
_exptl_crystal_density_diffrn    3.813
_exptl_crystal_F_000             610
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_number_parameters     113
_refine_ls_number_reflns         975
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_gt          0.1233
_cod_data_source_file            EJSSIC-1998-35-133-141.cif
_cod_data_source_block           K2[Cu3ZnF(PO4)3]
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4030911
Hydrothermal synthesis and structural determination of a three-dimensional microporous iron(III)phosphate [H~3~N(CH~2~)~4~NH~3~]~3~[Fe~8~(HPO~4~)~12~(PO~4~)~2~(H~2~O)~6~]
Korzenski, M. B.; Schimek, G. L.; Kolis, J. W.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 143–160; doi:10.1016/S0992-4361(98)80193-8

data_4030912
_publ_section_title
;
 Hydrothermal synthesis and structural determination of a
 three-dimensional microporous iron(III)phosphate
 [H~3~N(CH~2~)~4~NH~3~]~3~[Fe~8~(HPO~4~)~12~(PO~4~)~2~(H~2~O)~6~]
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   2
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              143
_journal_page_last               160
_journal_paper_doi               10.1016/S0992-4361(98)80193-8
_journal_volume                  35
_journal_year                    1998
_chemical_formula_sum            'C12 H66 Fe8 N6 O62 P14'
_chemical_formula_weight         2167.1
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   13.495(2)
_cell_length_b                   13.495(2)
_cell_length_c                   9.396(2)
_cell_volume                     1481.9(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.42
_exptl_crystal_density_diffrn    2.428
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1653
_refine_ls_R_factor_gt           0.044
_refine_ls_wR_factor_gt          0.048
_cod_data_source_file            EJSSIC-1998-35-143-160.cif
_cod_data_source_block           Fe8
_cod_original_cell_volume        1481.9(6)
_cod_original_formula_sum        'C12 H66 N6 Fe8 P14 O62'
_cod_database_code               4030912
The structure of CrVMoO~7~
Knorr, K.; Jakubus, P.; Walczak, J.; Filipek, E.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 161–171; doi:10.1016/S0992-4361(98)80194-X

data_4030913
_publ_section_title
;
 The structure of CrVMoO~7~
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   2
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              161
_journal_page_last               171
_journal_paper_doi               10.1016/S0992-4361(98)80194-X
_journal_volume                  35
_journal_year                    1998
_chemical_formula_sum            'Cr Mo O7 V'
_chemical_formula_weight         310.873
_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                96.143(6)
_cell_angle_beta                 89.847(6)
_cell_angle_gamma                101.942(6)
_cell_formula_units_Z            2
_cell_length_a                   5.531(1)
_cell_length_b                   6.585(1)
_cell_length_c                   7.864(1)
_cell_volume                     278.56(8)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54051
_exptl_crystal_density_diffrn    3.706
_exptl_crystal_F_000             290
_pd_proc_ls_prof_R_factor        0.087
_pd_proc_ls_prof_wR_factor       0.112
_refine_ls_number_reflns         585
_cod_data_source_file            EJSSIC-1998-35-161-171.cif
_cod_data_source_block           CrVMoO7
_cod_depositor_comments
;
Rietveld refinements, Fullprof software
;
_cod_original_cell_volume        278.561
_cod_database_code               4030913
Time-of-flight neutron diffraction study on lithium dinitride iodide, Li~7~N~2~I
Marx, R.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 197–209; doi:10.1016/S0992-4361(98)80001-5

data_4030914
_publ_section_title
;
 Time-of-flight neutron diffraction study on lithium dinitride iodide,
 Li~7~N~2~I
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   3
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              197
_journal_page_last               209
_journal_paper_doi               10.1016/S0992-4361(98)80001-5
_journal_volume                  35
_journal_year                    1998
_chemical_formula_sum            'I Li7 N2'
_chemical_formula_weight         203.505
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.38797(1)
_cell_length_b                   10.38797(1)
_cell_length_c                   10.38797(1)
_cell_volume                     1120.9650(19)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           white-beam
_exptl_crystal_density_diffrn    2.411
_pd_proc_ls_prof_wR_expected     0.036
_pd_proc_ls_prof_wR_factor       0.059
_refine_ls_number_parameters     15
_refine_ls_number_reflns         457
_refine_ls_R_I_factor            0.041
_cod_data_source_file            EJSSIC-1998-35-197-207.cif
_cod_data_source_block           Li7N2I
_cod_depositor_comments
;
Rietveld refinements on ToF neutron powder diffraction data
;
_cod_original_cell_volume        1120.965(3)
_cod_database_code               4030914
Structural study of monoaquabis(pyridine)bis(saccharinato)copper(II), [Cu(H~2~O)(py)~2~(sac)~2~]
Jovanovski, G.; Naumov, P.; Grupče, O.; Kaitner, B.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 231–242; doi:10.1016/S0992-4361(98)80004-0

data_4030915
_publ_section_title
;
 Structural study of monoaquabis(pyridine)bis(saccharinato)copper(II),
 [Cu(H~2~O)(py)~2~(sac)~2~]
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   3
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              231
_journal_page_last               242
_journal_paper_doi               10.1016/S0992-4361(98)80004-0
_journal_volume                  35
_journal_year                    1998
_chemical_formula_sum            'C24 H20 Cu N4 O7 S2'
_chemical_formula_weight         604.11
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      45
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4874(7)
_cell_length_b                   21.545(1)
_cell_length_c                   13.164(1)
_cell_volume                     2690.8(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.01
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_F_000             1236
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2502
_refine_ls_R_factor_gt           0.025
_refine_ls_wR_factor_gt          0.036
_cod_data_source_file            EJSSIC-1998-35-231-242.cif
_cod_data_source_block           Cu-py
_cod_database_code               4030915
Crystal structure of sodium doped lanthanum orthomanganite
Sooryanarayana, K.; Shivakumara, C.; Guru Row, T. N.; Hedge, M. S.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 273–280; doi:10.1016/S0992-4361(98)80008-8

data_4030916
_publ_section_title
;
 Crystal structure of sodium doped lanthanum orthomanganite
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   3
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              273
_journal_page_last               280
_journal_paper_doi               10.1016/S0992-4361(98)80008-8
_journal_volume                  35
_journal_year                    1998
_chemical_formula_sum            'La0.82 Mn Na0.13 O2.93'
_chemical_formula_weight         218.707
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.530(2)
_cell_length_b                   5.530(2)
_cell_length_c                   6.676(3)
_cell_volume                     176.81(12)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    19.782
_exptl_crystal_density_diffrn    6.188
_exptl_crystal_F_000             290
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_number_reflns         82
_refine_ls_R_factor_gt           0.034
_refine_ls_wR_factor_gt          0.110
_cod_data_source_file            EJSSIC-1998-35-273-280.cif
_cod_data_source_block           LaNaMnO
_cod_original_cell_volume        176.81(17)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4030916
Synthesis and structure of the new gallophosphate Mu-6 containing a gallium organic complex as part of the framework
Reinert, P.; Patarin, J.; Marler, B.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 389–403; doi:10.1016/S0992-4361(98)80434-7

data_4030919
_publ_section_title
;
 Synthesis and structure of the new gallophosphate Mu-6 containing a
 gallium organic complex as part of the framework
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   4-5
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              389
_journal_page_last               403
_journal_paper_doi               10.1016/S0992-4361(98)80434-7
_journal_volume                  35
_journal_year                    1998
_chemical_formula_sum            'C10 H27 Ga3 N4 O16 P4'
_chemical_formula_weight         792.40
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.05(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.842(3)
_cell_length_b                   17.781(2)
_cell_length_c                   15.805(3)
_cell_volume                     2483.3(10)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.57
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_F_000             1584
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2341
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_gt          0.1074
_cod_data_source_file            EJSSIC-1998-35-389-403.cif
_cod_data_source_block           Mu-6
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4030919
Synthesis and crystal structure of(1,6-NH~3~C~6~H~12~NH~3~)~2~(1-NH~3~C~10~H~7~)~2~P~6~O~18~ · 2H~2~O
Marouani, H.; Rzaigui, M.; Bagieu-Beucher, M.; European Journal of Solid State and Inorganic Chemistry 35 (1998) 459–471; doi:10.1016/S0992-4361(98)80023-4

data_4030920
_publ_section_title
;
 Synthesis and crystal structure
 of(1,6-NH~3~C~6~H~12~NH~3~)~2~(1-NH~3~C~10~H~7~)~2~P~6~O~18~ &#x00B7; 2H~2~O
;
_journal_coden_ASTM              EJSCE5
_journal_issue                   6-7
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              459
_journal_page_last               471
_journal_paper_doi               10.1016/S0992-4361(98)80023-4
_journal_volume                  35
_journal_year                    1998
_chemical_formula_sum            'C32 H64 N6 O22 P6'
_chemical_formula_weight         1070.72
_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                 96.44(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.862(2)
_cell_length_b                   10.104(1)
_cell_length_c                   19.664(6)
_cell_volume                     2341.9(9)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.316
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             1088
_refine_ls_number_parameters     416
_refine_ls_number_reflns         3928
_refine_ls_R_factor_gt           0.033
_refine_ls_wR_factor_gt          0.036
_cod_data_source_file            EJSSIC-1998-35-459-471.cif
_cod_data_source_block           cyclo
_cod_depositor_comments
;
discrepancy between the given number of water molecules
in the formula and in the atom coordinates list suggesting
4H2O instead of 2H2O
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4030920