LMucko/crystallography-open-database huggingface dataset:
Room Temperature Magnetically Ordered Polar Corundum GaFeO3 Displaying Magnetoelectric Coupling.
Niu, Hongjun; Pitcher, Michael J.; Corkett, Alex J.; Ling, Sanliang; Mandal, Pranab; Zanella, Marco; Dawson, Karl; Stamenov, Plamen; Batuk, Dmitry; Abakumov, Artem M.; Bull, Craig L.; Smith, Ronald I.; Murray, Claire A.; Day, Sarah J.; Slater, Ben; Cora, Furio; Claridge, John B.; Rosseinsky, Matthew J.; Journal of the American Chemical Society 139 (2017) 1520–1531; doi:10.1021/jacs.6b11128

data_4125730
_publ_section_title
;
 Room Temperature Magnetically Ordered Polar Corundum GaFeO3 Displaying
 Magnetoelectric Coupling.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1520
_journal_page_last               1531
_journal_paper_doi               10.1021/jacs.6b11128
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'Fe Ga O3'
_chemical_formula_weight         173.57
_chemical_name_mineral           GaFeO3_polar_corundum
_space_group_crystal_system      hexagonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.01871(9)
_cell_length_b                   5.01871(9)
_cell_length_c                   13.5879(3)
_cell_measurement_reflns_used    3500
_cell_measurement_temperature    293
_cell_volume                     296.392(10)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  neutron_time-of-flight_POLARIS
_diffrn_radiation_probe          neutron
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_number            3500
_exptl_crystal_description       polycrystalline
_refine_ls_R_factor_all          0.0524
_refine_ls_wR_factor_all         0.0509
_cod_data_source_file            ja6b11128_si_002.cif
_cod_data_source_block           GaFeO3
_cod_original_cell_volume        296.392(12)
_cod_database_code               4125730
Water Interaction in Faujasite Probed by in Situ X-ray Powder Diffraction
Perez, Carlos A. C.; de Resende, Neuman S.; Salim, Vera M. M.; Schmal, Martin; The Journal of Physical Chemistry C 121 (2017) 2755–; doi:10.1021/acs.jpcc.6b11111

data_1545415
_publ_section_title
;
 Water Interaction in Faujasite Probed by in Situ X-ray Powder Diffraction
;
_journal_issue                   5
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              2755
_journal_paper_doi               10.1021/acs.jpcc.6b11111
_journal_volume                  121
_journal_year                    2017
_chemical_formula_sum            'Al56 Na56 O384 Si136'
_chemical_name_mineral           Faujasite-NaY
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   24.7765(3)
_cell_length_b                   24.7765(3)
_cell_length_c                   24.7765(3)
_cell_measurement_temperature    323
_cell_volume                     15209.7(3)
_cod_data_source_file            jp6b11111_si_001.cif
_cod_data_source_block           global
_cod_original_cell_volume        15209.6(3)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Na56 Al56 Si136 O384 '
_cod_database_code               1545415
Water Interaction in Faujasite Probed by in Situ X-ray Powder Diffraction
Perez, Carlos A. C.; de Resende, Neuman S.; Salim, Vera M. M.; Schmal, Martin; The Journal of Physical Chemistry C 121 (2017) 2755–; doi:10.1021/acs.jpcc.6b11111

data_1545416
_publ_section_title
;
 Water Interaction in Faujasite Probed by in Situ X-ray Powder Diffraction
;
_journal_issue                   5
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              2755
_journal_paper_doi               10.1021/acs.jpcc.6b11111
_journal_volume                  121
_journal_year                    2017
_chemical_formula_sum            'Al56 H600 Na56 O684 Si136'
_chemical_name_mineral           Faujasite-NaY
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   24.6654(4)
_cell_length_b                   24.6654(4)
_cell_length_c                   24.6654(4)
_cell_measurement_temperature    183
_cell_volume                     15006.0(4)
_cod_data_source_file            jp6b11111_si_004.cif
_cod_data_source_block           global
_cod_original_cell_volume        15006.0(5)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Na56 Al56 Si136 O384 H600 O300'
_cod_database_code               1545416
Water Interaction in Faujasite Probed by in Situ X-ray Powder Diffraction
Perez, Carlos A. C.; de Resende, Neuman S.; Salim, Vera M. M.; Schmal, Martin; The Journal of Physical Chemistry C 121 (2017) 2755–; doi:10.1021/acs.jpcc.6b11111

data_1545417
_publ_section_title
;
 Water Interaction in Faujasite Probed by in Situ X-ray Powder Diffraction
;
_journal_issue                   5
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              2755
_journal_paper_doi               10.1021/acs.jpcc.6b11111
_journal_volume                  121
_journal_year                    2017
_chemical_formula_sum            'Al56 H300 Na56 O534 Si136'
_chemical_name_mineral           Faujasite-NaY
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   24.6792(3)
_cell_length_b                   24.6792(3)
_cell_length_c                   24.6792(3)
_cell_measurement_temperature    323
_cell_volume                     15031.2(3)
_cod_data_source_file            jp6b11111_si_002.cif
_cod_data_source_block           global
_cod_original_cell_volume        15031.1(3)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Na56 Al56 Si136 O384 H300 O150'
_cod_database_code               1545417
Crystal Structure and Li-Ion Transport in Li2CoPO4F High-Voltage Cathode Material for Li-Ion Batteries
Fedotov, Stanislav S.; Kabanov, Artem A.; Kabanova, Natalia A.; Blatov, Vladislav A.; Zhugayevych, Andriy; Abakumov, Artem M.; Khasanova, Nellie R.; Antipov, Evgeny V.; The Journal of Physical Chemistry C 121 (2017) 3194–; doi:10.1021/acs.jpcc.6b11027

data_1545418
_publ_section_title
;
 Crystal Structure and Li-Ion Transport in Li2CoPO4F High-Voltage Cathode
 Material for Li-Ion Batteries
;
_journal_issue                   6
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              3194
_journal_paper_doi               10.1021/acs.jpcc.6b11027
_journal_volume                  121
_journal_year                    2017
_chemical_formula_sum            'Co F Li2 O4 P'
_chemical_formula_weight         186.8
_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            8
_cell_length_a                   10.45280(17)
_cell_length_b                   6.38673(10)
_cell_length_c                   10.87638(19)
_cell_measurement_temperature    293
_cell_volume                     726.10(2)
_computing_structure_refinement  '(Jana2006; Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       HRPT
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutrons
_diffrn_radiation_wavelength     1.494
_exptl_absorpt_coefficient_mu    0.163
_exptl_crystal_density_diffrn    3.4173
_exptl_crystal_F_000             224
_pd_char_colour                  pink
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        164.700
_pd_meas_2theta_range_min        3.750
_pd_meas_number_of_points        3220
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        164.7
_pd_proc_2theta_range_min        6.75
_pd_proc_ls_background_function  '8 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0257
_pd_proc_ls_prof_wR_expected     0.0176
_pd_proc_ls_prof_wR_factor       0.0321
_refine_ls_goodness_of_fit_all   1.82
_refine_ls_number_constraints    7
_refine_ls_number_parameters     65
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0145
_refine_ls_R_factor_gt           0.0145
_refine_ls_shift/su_max          0.0395
_refine_ls_shift/su_mean         0.0110
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0186
_refine_ls_wR_factor_gt          0.0186
_cod_data_source_file            jp6b11027_si_002.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P -2xabc;-2yb'
_cod_original_formula_sum        'Co1 F1 Li2 O4 P1'
_cod_database_code               1545418
Magnesium-ion battery-relevant electrochemistry of MgMn2O4: crystallite size effects and the notable role of electrolyte water content.
Yin, Jiefu; Brady, Alexander B.; Takeuchi, Esther S.; Marschilok, Amy C.; Takeuchi, Kenneth J.; Chemical communications (Cambridge, England) 53 (2017) 3665–3668; doi:10.1039/c7cc00265c

data_7119755
_publ_section_title
;
 Magnesium-ion battery-relevant electrochemistry of MgMn2O4: crystallite
 size effects and the notable role of electrolyte water content.
;
_journal_issue                   26
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3665
_journal_page_last               3668
_journal_paper_doi               10.1039/c7cc00265c
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'Mg0.25 Mn0.5 O'
_chemical_formula_weight         49.54
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   5.721406
_cell_length_b                   5.721406
_cell_length_c                   9.298237
_cell_volume                     304.373
_pd_phase_name                   MgMn2O4
_cod_data_source_file            c7cc00265c3.txt
_cod_data_source_block
;
;
_cod_depositor_comments
'Adding full bibliography for 7119755--7119756.cif.'
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               7119755
Magnesium-ion battery-relevant electrochemistry of MgMn2O4: crystallite size effects and the notable role of electrolyte water content.
Yin, Jiefu; Brady, Alexander B.; Takeuchi, Esther S.; Marschilok, Amy C.; Takeuchi, Kenneth J.; Chemical communications (Cambridge, England) 53 (2017) 3665–3668; doi:10.1039/c7cc00265c

data_7119756
_publ_section_title
;
 Magnesium-ion battery-relevant electrochemistry of MgMn2O4: crystallite
 size effects and the notable role of electrolyte water content.
;
_journal_issue                   26
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3665
_journal_page_last               3668
_journal_paper_doi               10.1039/c7cc00265c
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'Mg Mn2 O4'
_chemical_formula_weight         198.18
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.753355
_cell_length_b                   5.753355
_cell_length_c                   9.132367
_cell_volume                     302.291
_pd_phase_name                   MgMn2O4
_cod_data_source_file            c7cc00265c2.txt
_cod_data_source_block
;
;
_cod_depositor_comments
'Adding full bibliography for 7119755--7119756.cif.'
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               7119756
Crystal Structures of Li4ZrF8 and Li3Zr4F19 and Reinvestigation of the LiF-ZrF4 Phase Diagram
Dugat, Pierre; El-Ghozzi, Malika; Metin, Jacques; Avignant, Daniel; Journal of Solid State Chemistry 120 (1995) 187–196; doi:10.1006/jssc.1995.1396

data_1545514
_publ_section_title
;
 Crystal Structures of Li4ZrF8 and Li3Zr4F19 and Reinvestigation of the
 LiF-ZrF4 Phase Diagram
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              187
_journal_page_last               196
_journal_paper_doi               10.1006/jssc.1995.1396
_journal_volume                  120
_journal_year                    1995
_chemical_formula_sum            'F8 Li4 Zr'
_chemical_formula_weight         270.975
_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                   9.581(1)
_cell_length_b                   9.611(1)
_cell_length_c                   5.663(1)
_cell_volume                     521.47(12)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_crystal_density_diffrn    3.452
_pd_proc_ls_prof_R_factor        0.1148
_pd_proc_ls_prof_wR_expected     0.0335
_pd_proc_ls_prof_wR_factor       0.1306
_refine_ls_R_I_factor            0.0574
_cod_data_source_file            JSSC-1995-120-187-196-1.cif
_cod_data_source_block           Li4ZrF8
_cod_database_code               1545514
X-ray study of the phase transformations of enstatite :Sample at 1100 C
Sadanaga, R.; Okamura, F.P.; Takeda, H.; Mineralogical Journal 6 (1969) 110–130; doi:

data_1545542
_publ_section_title
;
 X-ray study of the phase transformations of enstatite :Sample at 1100 C
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              110
_journal_page_last               130
_journal_volume                  6
_journal_year                    1969
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_common            MgSiO3
_chemical_name_mineral           'protoenstatite at 1100 C'
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_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            8
_cell_length_a                   9.34(2)
_cell_length_b                   8.79(2)
_cell_length_c                   5.36(2)
_cell_volume                     440(2)
_diffrn_ambient_temperature      1373
_cod_data_source_file            Sadanaga-proto-1100C.cif
_cod_data_source_block           protoenstatite_1100C
_cod_original_formula_sum        'Mg Si O3'
_cod_database_code               1545542
Photochemical solution processing of films of metastable phases for flexible devices: the beta-Bi2O3 polymorph
Perez-Mezcua, Dulce; Bretos, Inigo; Jimenez, Ricardo; Ricote, Jesus; Jimenez-Rioboo, Rafael J.; Goncalves da Silva, Cosmelina; Chateigner, Daniel; Fuentes-Cobas, Luis; Sirera, Rafael; Calzada, Lourdes M.; Scientific Reports 6 (2016) 39561–39561; doi:10.1038/srep39561

data_1545547
_publ_section_title
;
 Photochemical solution processing of films of metastable phases for
 flexible devices: the beta-Bi2O3 polymorph
;
_journal_name_full               'Scientific Reports'
_journal_page_first              39561
_journal_page_last               39561
_journal_paper_doi               10.1038/srep39561
_journal_volume                  6
_journal_year                    2016
_chemical_formula_structural     Bi2O3
_chemical_formula_sum            'Bi2 O3'
_space_group_IT_number           114
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7299(2)
_cell_length_b                   7.7299(2)
_cell_length_c                   5.6587(2)
_cell_volume                     338.115(17)
_cod_data_source_file            Bi2O3_P-421c_DC289.cif
_cod_data_source_block           chateigner
_cod_depositor_comments
'Wrong refined cell parameters, took wrong file !'
_cod_original_cell_volume        338.00(2)
_cod_database_code               1545547
Tricaesium citrate monohydrate, Cs~3~C~6~H~5~O~7~·H~2~O: crystal structure and DFT comparison
Rammohan, Alagappa; Sarjeant, Amy A.; Kaduk, James A.; Acta Crystallographica Section E 73 (2017) 520–523; doi:10.1107/S205698901700367X

data_2242079
_publ_section_title
;
 Tricaesium citrate monohydrate, Cs~3~C~6~H~5~O~7~&#x00B7;H~2~O: crystal
 structure and DFT comparison
;
_journal_coeditor_code           VN2126
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              520
_journal_page_last               523
_journal_paper_doi               10.1107/S205698901700367X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '3Cs +, C6 H5 O7 3-, H2 O1'
_chemical_formula_moiety         '3(Cs +), C6 H5 O7 3-, H2 O1'
_chemical_formula_sum            'C6 H7 Cs3 O8'
_chemical_formula_weight         605.85
_chemical_name_common            'Tricaesium citrate monohydrate'
_chemical_name_systematic        'Tricaesium citrate monohydrate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.7529
_cell_length_b                   12.0281
_cell_length_c                   13.8043
_cell_measurement_temperature    100
_cell_volume                     1277.692
_computing_structure_solution    'DFT calculation'
_diffrn_ambient_temperature      100
_diffrn_radiation_type           'DFT calculation'
_diffrn_radiation_wavelength     1.54184
_refine_ls_hydrogen_treatment    noref
_cod_data_source_file            vn2126sup1.cif
_cod_data_source_block           I_DFT
_cod_original_cell_volume        1277.69
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2242079
Crystal Structures of Li4ZrF8 and Li3Zr4F19 and Reinvestigation of the LiF-ZrF4 Phase Diagram
Dugat, Pierre; El-Ghozzi, Malika; Metin, Jacques; Avignant, Daniel; Journal of Solid State Chemistry 120 (1995) 187–196; doi:10.1006/jssc.1995.1396

data_1545568
_publ_section_title
;
 Crystal Structures of Li4ZrF8 and Li3Zr4F19 and Reinvestigation of the
 LiF-ZrF4 Phase Diagram
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              187
_journal_page_last               196
_journal_paper_doi               10.1006/jssc.1995.1396
_journal_volume                  120
_journal_year                    1995
_chemical_formula_moiety         'F19 Zr4, 3(Li)'
_chemical_formula_sum            'F19 Li3 Zr4'
_chemical_formula_weight         746.66
_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                107.7(1)
_cell_angle_beta                 92.0(1)
_cell_angle_gamma                103.4(2)
_cell_formula_units_Z            2
_cell_length_a                   5.418(2)
_cell_length_b                   10.822(2)
_cell_length_c                   12.708(2)
_cell_volume                     686.0(9)
_diffrn_ambient_temperature      294
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    3.15
_exptl_crystal_density_diffrn    3.62
_exptl_crystal_F_000             680
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4079
_refine_ls_R_factor_gt           0.028
_refine_ls_wR_factor_gt          0.032
_cod_data_source_file            JSSC-1995-120-187-196-2.cif
_cod_data_source_block           Li3Zr4F19
_cod_original_cell_volume        685.8(3)
_cod_database_code               1545568
Synthesis and ab Initio Structure Determination from X-Ray Powder Diffraction of MIL-12, a New Layered Fluoroaluminophosphate Templated with 1,3 Diaminopropane: [N2C3H12]Al2(PO4)(OHx, F5-x) (x close to 2)
Simon, N.; Guillou, N.; Loiseau, T.; Taulelle, F.; Ferey, G.; Journal of Solid State Chemistry 147 (1999) 92–98; doi:10.1006/jssc.1999.8182

data_1545569
_publ_section_title
;
 Synthesis and ab Initio Structure Determination from X-Ray Powder
 Diffraction of MIL-12, a New Layered Fluoroaluminophosphate Templated
 with 1,3 Diaminopropane: [N2C3H12]Al2(PO4)(OHx, F5-x) (x close to 2)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              92
_journal_page_last               98
_journal_paper_doi               10.1006/jssc.1999.8182
_journal_volume                  147
_journal_year                    1999
_chemical_formula_sum            'C3 H14 Al2 F3 N2 O6 P'
_chemical_formula_weight         316.085
_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                 100.98(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   11.072(1)
_cell_length_b                   7.012(1)
_cell_length_c                   6.1096(8)
_cell_volume                     465.65(10)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_crystal_density_diffrn    2.255
_exptl_crystal_density_meas      2.252
_pd_proc_ls_prof_R_factor        0.124
_pd_proc_ls_prof_wR_factor       0.161
_refine_ls_R_Fsqd_factor         0.062
_refine_ls_R_I_factor            0.088
_cod_data_source_file            JSSC-1999-147-92-98.cif
_cod_data_source_block           MIL-12
_cod_depositor_comments
;
No H atomic coordinates in the paper
;
_cod_original_cell_volume        465.62(8)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'H14 C3 Al2 F3 N2 O6 P'
_cod_database_code               1545569