LMucko/crystallography-open-database huggingface dataset:
Structure of Fe(II-III) layered double hydroxysulphate green rust two from Rietveld analysis Locality: synthetic
Simon, L.; Francois, M.; Refait, P.; Renaudin, G.; Lelaurain, M.; Genin, J. M. R.; Solid State Sciences 5 (2003) 327–334; doi:10.1016/S1293-2558(02)00019-5

data_9013993
_publ_section_title
;
 Structure of Fe(II-III) layered double hydroxysulphate green rust two
 from Rietveld analysis
 Locality: synthetic
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              327
_journal_page_last               334
_journal_paper_doi               10.1016/S1293-2558(02)00019-5
_journal_volume                  5
_journal_year                    2003
_chemical_formula_structural     Fe6(OH)12SO4*8H2O
_chemical_formula_sum            'Fe3 H30 O12.236 S0.5'
_space_group_IT_number           162
_symmetry_space_group_name_Hall  '-P 3 2'
_symmetry_space_group_name_H-M   'P -3 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.5241
_cell_length_b                   5.5241
_cell_length_c                   11.0113
_cell_volume                     291.000
_exptl_crystal_density_diffrn    2.337
_cell_formula_units_Z            1
_cod_depositor_comments
;
         Z inserted to be consistent with given formula
        Water oxygen atoms renamed so that they are treated as oxygens
                                          miguel
;
_cod_original_cell_volume        290.999
_cod_original_formula_sum        'Fe3 O12.236 S.5 H30'
_cod_database_code               9013993
Crystal structure of fukalite dimorph Ca4[Si2O6](CO3)(OH)2 from the Gumeshevsk Deposit the Urals
Rastsvetaeva, R. K.; Bolotina, N. B.; Zadov, A. E.; Chukanov, N. V.; Doklady Earth Sciences  (2005) 1347–1351; doi:

data_9013995
_publ_section_title
;
 Crystal structure of fukalite dimorph Ca4[Si2O6](CO3)(OH)2 from the
 Gumeshevsk Deposit the Urals
;
_journal_name_full               'Doklady Earth Sciences'
_journal_page_first              1347
_journal_page_last               1351
_journal_volume                  405A
_journal_year                    2005
_chemical_compound_source        'Gumeshevsk Deposit the Urals'
_chemical_formula_structural     Ca4Si2O6(CO3)(OH,F)2
_chemical_formula_sum            'C H2 Ca4 O10.99 Si1.98'
_chemical_name_mineral           'Fukalite dimorph'
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.786
_cell_length_b                   10.916
_cell_length_c                   23.379
_cell_volume                     966.207
_database_code_amcsd             0012514
_exptl_crystal_density_diffrn    2.790
_cod_original_formula_sum        'Ca4 Si1.98 C O10.99 H2'
_cod_database_code               9013995
Crystal structure of yegorovite Na4[Si4O8(OH)4]*7H2O
Zubkova, N. V.; Pekov, I. V.; Pushcharovskii, D. Y.; Kazantsev, S. S.; Doklady Earth Sciences 427 (2009) 814–818; doi:10.1134/S1028334X09050237

data_9013997
_publ_section_title
;
 Crystal structure of yegorovite Na4[Si4O8(OH)4]*7H2O
;
_journal_name_full               'Doklady Earth Sciences'
_journal_page_first              814
_journal_page_last               818
_journal_paper_doi               10.1134/S1028334X09050237
_journal_volume                  427
_journal_year                    2009
_chemical_compound_source
'Lovozero alkaline complex, Kola Peninsula, Russia'
_chemical_formula_structural     Na4[Si2O4(OH)2]2*7H2O
_chemical_formula_sum            'H18 Na4 O19 Si4'
_chemical_name_mineral           Yegorovite
_space_group_IT_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                 104.675
_cell_angle_gamma                90
_cell_length_a                   9.8744
_cell_length_b                   12.3981
_cell_length_c                   14.8973
_cell_formula_units_Z            4
_cell_volume                     1764.289
_database_code_amcsd             0012513
_exptl_crystal_density_diffrn    1.982
_cod_original_formula_sum        'Na4 Si4 O19 H18'
_cod_database_code               9013997
Zinc-rich zincolibethenite from Broken Hill, New South Wales Note: z-coordinate of O3 altered by communication with authors, April 2010
Williams, P. A.; Leverett, P.; Birch, W. D.; Hibbs, D. E.; Kilitsch, U.; Mihajlovic, T.; Australian Journal of Mineralogy 12 (2006) 3–7; doi:

data_9013999
_publ_section_title
;
 Zinc-rich zincolibethenite from Broken Hill, New South Wales
 Note: z-coordinate of O3 altered by communication with authors, April 2010
;
_journal_name_full               'Australian Journal of Mineralogy'
_journal_page_first              3
_journal_page_last               7
_journal_volume                  12
_journal_year                    2006
_chemical_compound_source
'Block 14 open cut, Broken Hill, New South Wales, Australia'
_chemical_formula_structural     CuZn(PO4)OH
_chemical_formula_sum            'As0.02 Cu0.94 H O5 P0.98 Zn1.06'
_chemical_name_mineral           Zincolibethenite
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.323
_cell_length_b                   8.251
_cell_length_c                   5.861
_cell_formula_units_Z            4
_cell_volume                     402.493
_database_code_amcsd             0012060
_exptl_crystal_density_diffrn    3.992
_cod_original_formula_sum        'Zn1.06 Cu.94 (P.98 As.02) O5 H'
_cod_database_code               9013999
Neutron diffraction studies of some hexagonal ferrites: BaFe12O19, BaMg2-W and CaCo2-W Note: T = 470 C, neutron, refined with Rietveld
Collomb, A.; Wolfers, P.; Obradors, X.; Journal of Magnetism and Magnetic Materials 62 (1986) 57–67; doi:10.1016/0304-8853(86)90734-1

data_9014001
_publ_section_title
;
 Neutron diffraction studies of some hexagonal ferrites:
 BaFe12O19, BaMg2-W and CaCo2-W
 Note: T = 470 C, neutron, refined with Rietveld
;
_journal_name_full               'Journal of Magnetism and Magnetic Materials'
_journal_page_first              57
_journal_page_last               67
_journal_paper_doi               10.1016/0304-8853(86)90734-1
_journal_volume                  62
_journal_year                    1986
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ba Fe12 O19'
_chemical_name_mineral           Barioferrite
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.9291
_cell_length_b                   5.9281
_cell_length_c                   23.407
_cell_formula_units_Z            2
_cell_volume                     712.493
_database_code_amcsd             0013058
_diffrn_ambient_temperature      743.15
_exptl_crystal_density_diffrn    5.181
_cod_database_code               9014001
Refinement of the qilianshanite structure
Wang, L.; Zhou, K.; Shi, J.; Geological Review 40 (1994) 347–353; doi:

data_9014003
_publ_section_title
;
 Refinement of the qilianshanite structure
;
_journal_name_full               'Geological Review'
_journal_page_first              347
_journal_page_last               353
_journal_volume                  40
_journal_year                    1994
_chemical_compound_source        'Qinghai Province, China'
_chemical_formula_structural     NaH4(CO3)(BO3)*2(H2O)
_chemical_formula_sum            'C H8 B Na O8'
_chemical_name_mineral           Qilianshanite
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.46
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.119
_cell_length_b                   6.928
_cell_length_c                   6.730
_cell_volume                     739.066
_database_code_amcsd             0012663
_exptl_crystal_density_diffrn    1.635
_cod_original_formula_sum        'Na C B (O8 H8)'
_cod_database_code               9014003
The determination of the crystal structure of tetrapotassium uranyl tricarbonate by powder X-ray diffraction method Locality: synthetic
Han, J. C.; Rong, S. B.; Chen, Q. M.; Wu, X. R.; Chinese Journal of Chemistry 4 (1990) 313–318; doi:

data_9014005
_publ_section_title
;The determination of the crystal structure of tetrapotassium uranyl
 tricarbonate by powder X-ray diffraction method Locality: synthetic
;
_journal_name_full               'Chinese Journal of Chemistry'
_journal_page_first              313
_journal_page_last               318
_journal_volume                  4
_journal_year                    1990
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C3 K4 O11 U'
_chemical_name_mineral           Agricolaite
_space_group_IT_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                 95.12
_cell_angle_gamma                90
_cell_length_a                   10.240
_cell_length_b                   9.198
_cell_length_c                   12.222
_cell_formula_units_Z            4
_cell_volume                     1146.567
_database_code_amcsd             0012225
_exptl_crystal_density_diffrn    3.513
_cod_original_formula_sum        'K4 U C3 O11'
_cod_database_code               9014005
Crystal chemistry of Rb-, Sr-, Ba-, Ca- and Pb-exchanged forms of natural hilairite Locality: Kirovskii mine, Khibiny alkaline complex, Kola Peninsula, Russia Note: sample was synthesized by cation exchange at 150 C
Zubkova, N. V.; Kolitsch, U.; Pekov, I. V.; Turchkova, A. G.; Vigasina, M. F.; Pushcharovsky, D. Y.; Tillmanns, E.; European Journal of Mineralogy 21 (2009) 495–506; doi:10.1127/0935-1221/2009/0021-1912

data_9013839
_publ_section_title
;Crystal chemistry of Rb-, Sr-, Ba-, Ca- and Pb-exchanged forms of natural
 hilairite Locality: Kirovskii mine, Khibiny alkaline complex, Kola Peninsula,
 Russia Note: sample was synthesized by cation exchange at 150 C
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              495
_journal_page_last               506
_journal_paper_doi               10.1127/0935-1221/2009/0021-1912
_journal_volume                  21
_journal_year                    2009
_chemical_compound_source
'Kirovskii  mine, Khibiny alkaline complex, Kola Peninsula, Russia'
_chemical_formula_sum            'H6 Na0.179 O11.85 Pb0.821 Si3 Zr'
_chemical_name_mineral           Hilairite-(Pb)
_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_formula_units_Z            3
_cell_length_a                   10.477
_cell_length_b                   10.477
_cell_length_c                   7.994
_cell_volume                     759.921
_database_code_amcsd             0007285
_exptl_crystal_density_diffrn    3.575
_exptl_crystal_thermal_history   'synthesized by cation exchange at 150 C'
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum        'Pb.821 Na.179 Zr Si3 O11.85 H6'
_cod_database_code               9013839
Authigenic burbankite in the Cioclovina Cave sediments (Romania)
Onac, B. P.; Bernhardt, H. J.; Effenberger, H.; European Journal of Mineralogy 21 (2009) 507–514; doi:10.1127/0935-1221/2009/0021-1916

data_9013840
_publ_section_title
;
 Authigenic burbankite in the Cioclovina Cave sediments (Romania)
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              507
_journal_page_last               514
_journal_paper_doi               10.1127/0935-1221/2009/0021-1916
_journal_volume                  21
_journal_year                    2009
_chemical_compound_source        'Cioclovina Cave sediments, Romania'
_chemical_formula_sum
'C5 Ba0.33 Ca0.99 Ce0.15 La0.06 Na2.46 Nd0.06 O15 Pr0.03 Sr1.71 Th0.09 Y0.09'
_chemical_name_mineral           Burbankite
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.514
_cell_length_b                   10.514
_cell_length_c                   6.477
_cell_formula_units_Z            2
_cell_volume                     620.070
_database_code_amcsd             0007286
_exptl_crystal_density_diffrn    3.549
_cod_original_formula_sum
'Na2.46 Ca.99 Sr1.71 Ba.33 Y.09 Ce.15 La.06 Nd.06 Pr.03 Th.09 C5 O15'
_cod_database_code               9013840
Nielsbohrite, a new potassium uranyl arsenate from the uranium deposit of Menzenschwand, southern Black Forest, Germany
Walenta, K.; Hatert, F.; Theye, T.; Lissner, F.; Röller K; European Journal of Mineralogy 21 (2009) 515–520; doi:10.1127/0935-1221/2009/0021-1913

data_9013841
_publ_section_title
;
 Nielsbohrite, a new potassium uranyl arsenate from the uranium deposit of
 Menzenschwand, southern Black Forest, Germany
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              515
_journal_page_last               520
_journal_paper_doi               10.1127/0935-1221/2009/0021-1913
_journal_volume                  21
_journal_year                    2009
_chemical_compound_source        'Menzenschwand, southern Black Forest, Germany'
_chemical_formula_structural     K(UO2)3(AsO4)(OH)4*H2O
_chemical_formula_sum            'As H6 K O15 U3'
_chemical_name_mineral           Nielsbohrite
_space_group_IT_number           66
_symmetry_space_group_name_Hall  '-C 2 2c'
_symmetry_space_group_name_H-M   'C c c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.193
_cell_length_b                   11.430
_cell_length_c                   13.500
_cell_volume                     1264.221
_database_code_amcsd             0007287
_exptl_crystal_density_diffrn    5.644
_cod_original_formula_sum        'K U3 As O15 H6'
_cod_database_code               9013841
Equation of state and structure of prehnite to 9.8 GPa Note: P = 0.0001 GPa
Detrie, T. A.; Ross, N. L.; Angel, R. J.; Gatta, G. D.; European Journal of Mineralogy 21 (2009) 561–570; doi:10.1127/0935-1221/2009/0021-1924

data_9013842
_publ_section_title
;
 Equation of state and structure of prehnite to 9.8 GPa
 Note: P = 0.0001 GPa
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              561
_journal_page_last               570
_journal_paper_doi               10.1127/0935-1221/2009/0021-1924
_journal_volume                  21
_journal_year                    2009
_chemical_compound_source        'N'Chwaning II mine, Kuruman, South Africa'
_chemical_formula_structural     Ca2Al2Si3O10(OH)2
_chemical_formula_sum            'Al2 Ca2 H2 O12 Si3'
_chemical_name_mineral           Prehnite
_space_group_IT_number           53
_symmetry_space_group_name_Hall  '-P 2 2bc'
_symmetry_space_group_name_H-M   'P n c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.6248
_cell_length_b                   5.4825
_cell_length_c                   18.475
_cell_volume                     468.442
_database_code_amcsd             0007288
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    2.924
_cod_original_formula_sum        'Ca2 Al2 Si3 O12 H2'
_cod_database_code               9013842
Equation of state and structure of prehnite to 9.8 GPa Note: P = 1.952 GPa
Detrie, T. A.; Ross, N. L.; Angel, R. J.; Gatta, G. D.; European Journal of Mineralogy 21 (2009) 561–570; doi:10.1127/0935-1221/2009/0021-1924

data_9013843
_publ_section_title
;
 Equation of state and structure of prehnite to 9.8 GPa
 Note: P = 1.952 GPa
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              561
_journal_page_last               570
_journal_paper_doi               10.1127/0935-1221/2009/0021-1924
_journal_volume                  21
_journal_year                    2009
_chemical_compound_source        'N'Chwaning II mine, Kuruman, South Africa'
_chemical_formula_structural     Ca2Al2Si3O10(OH)2
_chemical_formula_sum            'Al2 Ca2 H2 O12 Si3'
_chemical_name_mineral           Prehnite
_space_group_IT_number           53
_symmetry_space_group_name_Hall  '-P 2 2bc'
_symmetry_space_group_name_H-M   'P n c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.5905
_cell_length_b                   5.4508
_cell_length_c                   18.3970
_cell_volume                     460.328
_database_code_amcsd             0007289
_diffrn_ambient_pressure         1.952e+06
_exptl_crystal_density_diffrn    2.975
_cod_original_formula_sum        'Ca2 Al2 Si3 O12 H2'
_cod_database_code               9013843
Equation of state and structure of prehnite to 9.8 GPa Note: P = 4.279 GPa
Detrie, T. A.; Ross, N. L.; Angel, R. J.; Gatta, G. D.; European Journal of Mineralogy 21 (2009) 561–570; doi:10.1127/0935-1221/2009/0021-1924

data_9013844
_publ_section_title
;
 Equation of state and structure of prehnite to 9.8 GPa
 Note: P = 4.279 GPa
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              561
_journal_page_last               570
_journal_paper_doi               10.1127/0935-1221/2009/0021-1924
_journal_volume                  21
_journal_year                    2009
_chemical_compound_source        'N'Chwaning II mine, Kuruman, South Africa'
_chemical_formula_structural     Ca2Al2Si3O10(OH)2
_chemical_formula_sum            'Al2 Ca2 H2 O12 Si3'
_chemical_name_mineral           Prehnite
_space_group_IT_number           53
_symmetry_space_group_name_Hall  '-P 2 2bc'
_symmetry_space_group_name_H-M   'P n c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.5539
_cell_length_b                   5.4148
_cell_length_c                   18.317
_cell_volume                     451.669
_database_code_amcsd             0007290
_diffrn_ambient_pressure         4.279e+06
_exptl_crystal_density_diffrn    3.032
_cod_original_formula_sum        'Ca2 Al2 Si3 O12 H2'
_cod_database_code               9013844
Equation of state and structure of prehnite to 9.8 GPa Note: P = 5.111 GPa
Detrie, T. A.; Ross, N. L.; Angel, R. J.; Gatta, G. D.; European Journal of Mineralogy 21 (2009) 561–570; doi:10.1127/0935-1221/2009/0021-1924

data_9013845
_publ_section_title
;
 Equation of state and structure of prehnite to 9.8 GPa
 Note: P = 5.111 GPa
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              561
_journal_page_last               570
_journal_paper_doi               10.1127/0935-1221/2009/0021-1924
_journal_volume                  21
_journal_year                    2009
_chemical_compound_source        'N'Chwaning II mine, Kuruman, South Africa'
_chemical_formula_structural     Ca2Al2Si3O10(OH)2
_chemical_formula_sum            'Al2 Ca2 H2 O12 Si3'
_chemical_name_mineral           Prehnite
_space_group_IT_number           53
_symmetry_space_group_name_Hall  '-P 2 2bc'
_symmetry_space_group_name_H-M   'P n c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.5414
_cell_length_b                   5.4023
_cell_length_c                   18.2913
_cell_volume                     448.759
_database_code_amcsd             0007291
_diffrn_ambient_pressure         5.111e+06
_exptl_crystal_density_diffrn    3.052
_cod_original_formula_sum        'Ca2 Al2 Si3 O12 H2'
_cod_database_code               9013845
Equation of state and structure of prehnite to 9.8 GPa Note: P = 6.408 GPa
Detrie, T. A.; Ross, N. L.; Angel, R. J.; Gatta, G. D.; European Journal of Mineralogy 21 (2009) 561–570; doi:10.1127/0935-1221/2009/0021-1924

data_9013846
_publ_section_title
;
 Equation of state and structure of prehnite to 9.8 GPa
 Note: P = 6.408 GPa
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              561
_journal_page_last               570
_journal_paper_doi               10.1127/0935-1221/2009/0021-1924
_journal_volume                  21
_journal_year                    2009
_chemical_compound_source        'N'Chwaning II mine, Kuruman, South Africa'
_chemical_formula_structural     Ca2Al2Si3O10(OH)2
_chemical_formula_sum            'Al2 Ca2 H2 O12 Si3'
_chemical_name_mineral           Prehnite
_space_group_IT_number           53
_symmetry_space_group_name_Hall  '-P 2 2bc'
_symmetry_space_group_name_H-M   'P n c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.5236
_cell_length_b                   5.3828
_cell_length_c                   18.2482
_cell_volume                     444.337
_database_code_amcsd             0007292
_diffrn_ambient_pressure         6.408e+06
_exptl_crystal_density_diffrn    3.082
_cod_original_formula_sum        'Ca2 Al2 Si3 O12 H2'
_cod_database_code               9013846
Equation of state and structure of prehnite to 9.8 GPa Note: P = 7.818 GPa
Detrie, T. A.; Ross, N. L.; Angel, R. J.; Gatta, G. D.; European Journal of Mineralogy 21 (2009) 561–570; doi:10.1127/0935-1221/2009/0021-1924

data_9013847
_publ_section_title
;
 Equation of state and structure of prehnite to 9.8 GPa
 Note: P = 7.818 GPa
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              561
_journal_page_last               570
_journal_paper_doi               10.1127/0935-1221/2009/0021-1924
_journal_volume                  21
_journal_year                    2009
_chemical_compound_source        'N'Chwaning II mine, Kuruman, South Africa'
_chemical_formula_structural     Ca2Al2Si3O10(OH)2
_chemical_formula_sum            'Al2 Ca2 H2 O12 Si3'
_chemical_name_mineral           Prehnite
_space_group_IT_number           53
_symmetry_space_group_name_Hall  '-P 2 2bc'
_symmetry_space_group_name_H-M   'P n c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.5058
_cell_length_b                   5.3618
_cell_length_c                   18.208
_cell_volume                     439.891
_database_code_amcsd             0007293
_diffrn_ambient_pressure         7.818e+06
_exptl_crystal_density_diffrn    3.113
_cod_original_formula_sum        'Ca2 Al2 Si3 O12 H2'
_cod_database_code               9013847