LMucko/crystallography-open-database huggingface dataset:
Kinetics of Fe-oxidation/deprotonation process in Fe-rich phlogopite under isothermal conditions Sample: SA1_15n
Zema, M.; Ventruti, G.; Lacalamita, M.; Scordari, F.; American Mineralogist 95 (2010) 1458–1466; doi:10.2138/am.2010.3523

data_9014229
_publ_section_title
;
 Kinetics of Fe-oxidation/deprotonation process in Fe-rich phlogopite
 under isothermal conditions
 Sample: SA1_15n
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1458
_journal_page_last               1466
_journal_paper_doi               10.2138/am.2010.3523
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Mt. Vulture, Potenza, Italy'
_chemical_formula_sum            'Al1.36 Fe0.766 H1.597 K Mg2.234 O12 Si2.64'
_chemical_name_mineral           Phlogopite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.006
_cell_angle_gamma                90
_cell_length_a                   5.3435
_cell_length_b                   9.2530
_cell_length_c                   10.2458
_cell_formula_units_Z            2
_cell_volume                     498.882
_database_code_amcsd             0017716
_exptl_crystal_density_diffrn    2.933
_cod_original_formula_sum
'K (Mg2.234 Fe.766) (Si2.64 Al1.36) O12 H1.597'
_cod_database_code               9014229
Structures of the ferroelectric phases of barium titanate Note: T = 20 K
Kwei, G. H.; Lawson, A. C.; Billinge, S. J. L.; Cheong, S. W.; Journal of Physical Chemistry 97 (1993) 2368–2377; doi:10.1021/j100112a043

data_9014230
_publ_section_title
;
 Structures of the ferroelectric phases of barium titanate
 Note: T = 20 K
;
_journal_name_full               'Journal of Physical Chemistry'
_journal_page_first              2368
_journal_page_last               2377
_journal_paper_doi               10.1021/j100112a043
_journal_volume                  97
_journal_year                    1993
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ba O3 Ti'
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'P 3* -2'
_symmetry_space_group_name_H-M   'R 3 m :R'
_cell_angle_alpha                89.840
_cell_angle_beta                 89.840
_cell_angle_gamma                89.840
_cell_length_a                   4.0036
_cell_length_b                   4.0036
_cell_length_c                   4.0036
_cell_formula_units_Z            1
_cell_volume                     64.172
_database_code_amcsd             0018584
_exptl_crystal_density_diffrn    6.034
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Ba Ti O3'
_cod_database_code               9014230
_amcsd_formula_title             BaTiO3
Isothermal compression of face-centered cubic iron Note: gamma iron, Sample M605, P = 14.45 GPa, T = 1273 K
Nishihara, Y.; Nakajima, Y.; Akashi, A.; Tsujino, N.; Takahashi, E.; Funakoshi, K.; Higo, Y.; American Mineralogist 97 (2012) 1417–1420; doi:10.2138/am.2012.3958

data_9014231
_publ_section_title
;
 Isothermal compression of face-centered cubic iron
 Note: gamma iron, Sample M605, P = 14.45 GPa, T = 1273 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1417
_journal_page_last               1420
_journal_paper_doi               10.2138/am.2012.3958
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            Fe
_chemical_name_mineral           Iron
_space_group_IT_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_length_a                   3.539
_cell_length_b                   3.539
_cell_length_c                   3.539
_cell_formula_units_Z            4
_cell_volume                     44.324
_database_code_amcsd             0019412
_exptl_crystal_density_diffrn    8.369
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               9014231
The Crystal Structure of Ammonium Azide, NH~4~N~3~
Frevel, L.; Zeitschrift fur Kristallographie 94 (1936) 197–211; doi:10.1524/zkri.1936.94.1.197

data_9014232
_publ_section_title
;
 The Crystal Structure of Ammonium Azide, NH~4~N~3~
;
_journal_issue                   1-6
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              197
_journal_page_last               211
_journal_paper_doi               10.1524/zkri.1936.94.1.197
_journal_volume                  94
_journal_year                    1936
_chemical_formula_sum            'H4 N4'
_space_group_IT_number           53
_symmetry_space_group_name_Hall  '-P 2ab 2'
_symmetry_space_group_name_H-M   'P m a n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.930
_cell_length_b                   8.642
_cell_length_c                   3.800
_cell_formula_units_Z            4
_cell_volume                     293.258
_database_code_amcsd             0017197
_exptl_crystal_density_diffrn    1.269
_cod_depositor_comments
;

2024-06-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            N
_cod_original_formula_units_Z            16
_cod_duplicate_entry             1010271
_cod_database_code               9014232
_amcsd_formula_title             'H4 N4'
The 3.65 A phase, MgSi(OH)6: structural insights from DFT-calculations and T-dependent IR spectroscopy
Wunder, B.; Jahn, S.; Koch-Muller M; Speziale, S.; American Mineralogist 97 (2012) 1043–1048; doi:10.2138/am.2012.4022

data_9014233
_publ_section_title
;
 The 3.65 A phase, MgSi(OH)6: structural insights from
 DFT-calculations and T-dependent IR spectroscopy
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1043
_journal_page_last               1048
_journal_paper_doi               10.2138/am.2012.4022
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H6 Mg O6 Si'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.03
_cell_angle_gamma                90
_cell_length_a                   5.1131
_cell_length_b                   5.1898
_cell_length_c                   7.3303
_cell_formula_units_Z            2
_cell_volume                     194.517
_database_code_amcsd             0019163
_exptl_crystal_density_diffrn    2.637
_cod_original_formula_sum        'Mg Si O6 H6'
_cod_database_code               9014233
_amcsd_formula_title             MgSi(OH)6
Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K determined by time-of-flight neutron powder diffraction Note: T = 200 K
Wood, I. G.; Vocadlo, L.; Knight, K. S.; Dobson, D. P.; Marshall, W. G.; Price, G. D.; Brodholt, J.; Journal of Applied Crystallography 37 (2004) 82–90; doi:10.1107/S0021889803024695

data_9014234
_publ_section_title
;
 Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K
 determined by time-of-flight neutron powder diffraction
 Note: T = 200 K
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              82
_journal_page_last               90
_journal_paper_doi               10.1107/S0021889803024695
_journal_volume                  37
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C Fe3'
_chemical_name_mineral           Cohenite
_space_group_IT_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                   5.082
_cell_length_b                   6.746
_cell_length_c                   4.512
_cell_measurement_temperature    200
_cell_volume                     154.686
_database_code_amcsd             0019108
_diffrn_ambient_temperature      200
_exptl_crystal_density_diffrn    7.710
_cod_duplicate_entry             2300071
_cod_depositor_comments
;
 Adding the _cell_measurement_temperature and _diffrn_ambient_temperature
 data items after consulting the original publication.

 Antanas Vaitkus,
 2017-08-17

 Adding the _cell_formula_units_Z data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-17
;
_cod_original_formula_sum        'Fe3 C'
_cod_database_code               9014234
Discovery of the recoverable high-pressure iron oxide Fe4O5 Note: P = 10 GPa
Lavina, B.; Dera, P.; Kim, E.; Meng, Y.; Downs, R. T.; Weck, P. F.; Sutton, S. R.; Zhao, Y.; Proceedings of the National Academy of Sciences 108 (2011) 17281–17284; doi:10.1073/pnas.1107573108

data_9014235
_publ_section_title
;
 Discovery of the recoverable high-pressure iron oxide Fe4O5
 Note: P = 10 GPa
;
_journal_name_full
'Proceedings of the National Academy of Sciences'
_journal_page_first              17281
_journal_page_last               17284
_journal_paper_doi               10.1073/pnas.1107573108
_journal_volume                  108
_journal_year                    2011
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe4 O5'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   2.8430
_cell_length_b                   9.700
_cell_length_c                   12.29
_cell_formula_units_Z            4
_cell_volume                     338.923
_database_code_amcsd             0018509
_exptl_crystal_density_diffrn    5.946
_cod_database_code               9014235
_amcsd_formula_title             Fe4O5
Untersuchungen ueber die Kristallstruktur von Sesquioxyden und Verbindungen ABO3 _cod_database_code 1010591
Zachariasen, W.; Skrifter utgitt av det Norske Videnskaps-Akademi i Oslo 1 (1928) 1–165; doi:

data_9014236
_publ_section_title
;
 Untersuchungen ueber die Kristallstruktur von Sesquioxyden und
 Verbindungen ABO3
 _cod_database_code 1010591
;
_journal_name_full
'Skrifter utgitt av det Norske Videnskaps-Akademi i Oslo'
_journal_page_first              1
_journal_page_last               165
_journal_volume                  1
_journal_year                    1928
_chemical_formula_sum            'Ho2 O3'
_space_group_IT_number           199
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.58
_cell_length_b                   10.58
_cell_length_c                   10.58
_cell_formula_units_Z            16
_cell_volume                     1184.287
_database_code_amcsd             0017472
_exptl_crystal_density_diffrn    8.477
_cod_duplicate_entry             1010591
_cod_database_code               9014236
_amcsd_formula_title             'Ho2 O3'
Structure of siderite FeCO3 to 56 GPa and hysteresis of its spin-pairing transition Note: run P8, P = 19.19 GPa
Lavina, B.; Dera, P.; Downs, R. T.; Yang, W.; Sinogeikin, S.; Meng, Y.; Shen, G.; Schiferl, D.; Physical Review B 82 (2010) 064110–064118; doi:10.1103/PhysRevB.82.064110

data_9014237
_publ_section_title
;
 Structure of siderite FeCO3 to 56 GPa and hysteresis of its spin-pairing transition
 Note: run P8, P = 19.19 GPa
;
_journal_name_full               'Physical Review B'
_journal_page_first              064110
_journal_page_last               064118
_journal_paper_doi               10.1103/PhysRevB.82.064110
_journal_volume                  82
_journal_year                    2010
_chemical_compound_source        'Invigtut, Greenland'
_chemical_formula_sum            'C Fe O3'
_chemical_name_mineral           Siderite
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.579
_cell_length_b                   4.579
_cell_length_c                   14.28
_cell_formula_units_Z            6
_cell_volume                     259.299
_database_code_amcsd             0017569
_exptl_crystal_density_diffrn    4.452
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Fe C O3'
_cod_database_code               9014237
LiMoN2: the first metallic layered nitride _cod_database_code 1005011
Elder, S.; Doerrer, L.; DiSalvo, F.; Parise, J.; Guyomard, D.; Tarascon, J.; Chemistry of Materials 4 (1992) 928–937; doi:

data_9014238
_publ_section_title
;
 LiMoN2: the first metallic layered nitride
 _cod_database_code 1005011
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              928
_journal_page_last               937
_journal_volume                  4
_journal_year                    1992
_chemical_formula_sum            'Li0.5 Mo0.5 N'
_space_group_IT_number           146
_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_length_a                   2.8674
_cell_length_b                   2.8674
_cell_length_c                   15.801
_cell_formula_units_Z            6
_cell_volume                     112.510
_database_code_amcsd             0012199
_exptl_crystal_density_diffrn    5.796
_cod_duplicate_entry             1005011
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum        '(Mo.5 Li.5) N'
_cod_database_code               9014238
_amcsd_formula_title             'Li Mo N2'
Struttura dei cupriferrocianuri.- Nota I. Ferrocianuro di rame e ferrocianuri di rame e potassio _cod_database_code 1010360
Rigamonti, R.; Gazzetta Chimica Italiana 67 (1937) 137–146; doi:

data_9014239
_publ_section_title
;
 Struttura dei cupriferrocianuri.- Nota I. Ferrocianuro di rame e
 ferrocianuri di rame e potassio
 _cod_database_code 1010360
;
_journal_name_full               'Gazzetta Chimica Italiana'
_journal_page_first              137
_journal_page_last               146
_journal_volume                  67
_journal_year                    1937
_chemical_formula_sum            'C6 Cu1.5 Fe K N6'
_space_group_IT_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_length_a                   9.97
_cell_length_b                   9.97
_cell_length_c                   9.97
_cell_formula_units_Z            4
_cell_volume                     991.027
_database_code_amcsd             0017286
_exptl_crystal_density_diffrn    2.321
_cod_duplicate_entry             1010360
_cod_original_formula_sum        'K Cu1.5 Fe C6 N6'
_cod_database_code               9014239
_amcsd_formula_title             'Cu3 Fe2 K2 N12'
Structure of Na2Ca(HPO4)2 determined ab initio from conventional powder diffraction data _cod_database_code 1000140
Ben Chaabane, T.; Smiri-Dogguy L; Laligant, Y.; Le Bail, A.; European Journal of Solid State and Inorganic Chemistry 34 (1997) 937–946; doi:

data_9014241
_publ_section_title
;
 Structure of Na2Ca(HPO4)2 determined ab initio from conventional
 powder diffraction data
 _cod_database_code 1000140
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              937
_journal_page_last               946
_journal_volume                  34
_journal_year                    1997
_chemical_formula_sum            'Ca Na2 O8 P2'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.782
_cell_angle_gamma                90
_cell_length_a                   9.0652
_cell_length_b                   7.1468
_cell_length_c                   5.4700
_cell_formula_units_Z            2
_cell_volume                     350.231
_database_code_amcsd             0012610
_exptl_crystal_density_diffrn    2.617
_cod_duplicate_entry             1000140
_cod_original_formula_sum        'Ca P2 Na2 O8'
_cod_database_code               9014241
_amcsd_formula_title             Na2Ca(HPO4)2
Elastic behavior of zeolite boggsite in silicon oil and aqueous medium: A case of high-pressure-induced over hydration, Sample: P = 0.0 GPa on release of pressure Note: assignment of site chemistry does not match chemical analysis
Arletti, R.; Quartieri, S.; Vezzalini, G.; American Mineralogist 95 (2010) 1247–1256; doi:10.2138/am.2010.3482

data_9014242
_publ_section_title
;
 Elastic behavior of zeolite boggsite in silicon oil and aqueous medium:
 A case of high-pressure-induced over hydration,
 Sample: P = 0.0 GPa on release of pressure
 Note: assignment of site chemistry does not match chemical analysis
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1247
_journal_page_last               1256
_journal_paper_doi               10.2138/am.2010.3482
_journal_volume                  95
_journal_year                    2010
_chemical_formula_sum            'Ca3.64 O67.52 Si24'
_chemical_name_mineral           Boggsite
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.326
_cell_length_b                   23.883
_cell_length_c                   12.836
_cell_volume                     6231.183
_database_code_amcsd             0017095
_exptl_crystal_density_diffrn    2.026
_cod_original_formula_sum        'Si24 O67.52 Ca3.64'
_cod_database_code               9014242
In situ observation of the breakdown of magnetite (Fe3O4) to Fe4O5 and hematite at high pressures and temperatures
Woodland, A. B.; Frost, D. J.; Trots, D. M.; Klimm, K.; Mezouar, M.; American Mineralogist 97 (2012) 1808–1811; doi:10.2138/am.2012.4270

data_9014243
_publ_section_title
;
 In situ observation of the breakdown of magnetite (Fe3O4) to Fe4O5 and hematite
 at high pressures and temperatures
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1808
_journal_page_last               1811
_journal_paper_doi               10.2138/am.2012.4270
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'synthetic, P = 11.5 GPa, T = 1366 K'
_chemical_formula_sum            'Fe4 O5'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   2.87366
_cell_length_b                   9.6940
_cell_length_c                   12.4116
_cell_formula_units_Z            4
_cell_volume                     345.753
_database_code_amcsd             0019491
_exptl_crystal_density_diffrn    5.828
_cod_database_code               9014243
_amcsd_formula_title             Fe4O5
Crystal structure of Na3 P Cr3 O13 (H2 O)13: A new type of chromophosphoric anion _cod_database_code 1007255
Averbuch-Pouchot M; Durif, A.; Guitel, J.; Journal of Solid State Chemistry 33 (1980) 325–333; doi:10.1016/0022-4596(80)90153-X

data_9014244
_publ_section_title
;
 Crystal structure of Na3 P Cr3 O13 (H2 O)13: A new type of
 chromophosphoric anion
 _cod_database_code 1007255
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              325
_journal_page_last               333
_journal_paper_doi               10.1016/0022-4596(80)90153-X
_journal_volume                  33
_journal_year                    1980
_chemical_formula_sum            'Cr3 Na3 O16 P'
_space_group_IT_number           29
_symmetry_space_group_name_Hall  'P 2c -2b'
_symmetry_space_group_name_H-M   'P b c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.72
_cell_length_b                   14.89
_cell_length_c                   16.59
_cell_formula_units_Z            8
_cell_volume                     2895.134
_database_code_amcsd             0015936
_exptl_crystal_density_diffrn    2.349
_cod_duplicate_entry             1007255
_cod_original_cell_volume        2895.135
_cod_original_formula_sum        'Na3 P Cr3 O16'
_cod_database_code               9014244
_amcsd_formula_title             'Cr3 H6 Na3 O16 P'
Crystal chemistry of Bi- and Mn-bearing vesuvianite from Langban, Sweden Note: sample vesuvianite 2
Groat, L. A.; Evans, R. J.; American Mineralogist 97 (2012) 1627–1634; doi:10.2138/am.2012.4091

data_9014245
_publ_section_title
;
 Crystal chemistry of Bi- and Mn-bearing vesuvianite from Langban, Sweden
 Note: sample vesuvianite 2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1627
_journal_page_last               1634
_journal_paper_doi               10.2138/am.2012.4091
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Langban,Sweden
_chemical_formula_sum
'Al5.636 As0.067 Bi0.06 Ca9.156 Cl0.064 Fe0.223 Mn0.864 O39 Si9'
_chemical_name_mineral           Vesuvianite
_space_group_IT_number           126
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   15.5852
_cell_length_b                   15.5852
_cell_length_c                   11.7782
_cell_formula_units_Z            4
_cell_volume                     2860.907
_database_code_amcsd             0019529
_exptl_crystal_density_diffrn    3.426
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_original_formula_sum
'Ca9.156 Mn.864 Bi.06 Fe.223 Al5.636 Si9 As.067 O39 Cl.064'
_cod_database_code               9014245
Carlhintzeite, Ca2AlF7*H2O, from the Gigante granitic pegmatite, Cordoba province, Argentina: description and crystal structure
Kampf, A. R.; Colombo, F.; Gonzalez del Tanago, J.; Mineralogical Magazine 74 (2010) 623–632; doi:10.1180/minmag.2010.074.4.623

data_9014246
_publ_section_title
;
 Carlhintzeite, Ca2AlF7*H2O, from the Gigante granitic pegmatite,
 Cordoba province, Argentina: description and crystal structure
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              623
_journal_page_last               632
_journal_paper_doi               10.1180/minmag.2010.074.4.623
_journal_volume                  74
_journal_year                    2010
_chemical_compound_source
'Gigante pegmatite, Punilla Department, Cordoba Province, Argentina'
_chemical_formula_sum            'Al Ca2 F7 H2 O'
_chemical_name_mineral           Carlhintzeite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                90.974
_cell_angle_beta                 104.802
_cell_angle_gamma                90.026
_cell_formula_units_Z            4
_cell_length_a                   9.4227
_cell_length_b                   6.9670
_cell_length_c                   9.2671
_cell_volume                     588.085
_database_code_amcsd             0017800
_exptl_crystal_density_diffrn    2.916
_cod_original_formula_sum        'Ca2 Al F7 O H2'
_cod_database_code               9014246