LMucko/crystallography-open-database huggingface dataset:
Crystal structures of three intermetallic phases in the Mo‒Pt‒Si system
Joubert, J.-M.; Tokaychuk, Ya.; Černý, R.; Journal of Solid State Chemistry 183 (2010) 173–179; doi:10.1016/j.jssc.2009.11.006

data_1563777
_publ_section_title
;
 Crystal structures of three intermetallic phases in the Mo--Pt--Si system
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              173
_journal_page_last               179
_journal_paper_doi               10.1016/j.jssc.2009.11.006
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Mo Pt3 Si4'
_chemical_formula_weight         793.54
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   5.51202(9)
_cell_length_b                   3.49468(7)
_cell_length_c                   24.3086(4)
_cell_measurement_temperature    293
_cell_volume                     468.250(14)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            'Cu K\a'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.040000
_pd_meas_2theta_range_max        140.00000
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        3251
_pd_proc_2theta_range_inc        0.040000
_pd_proc_2theta_range_max        140.0283
_pd_proc_2theta_range_min        10.0283
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.2055
_pd_proc_ls_prof_wR_expected     3.4581
_pd_proc_ls_prof_wR_factor       6.7099
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     36
_refine_ls_number_reflns         1091
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.9761
_cod_data_source_file            JSSC-2010-183-173.cif
_cod_data_source_block           phase_Y
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        468.251(15)
_cod_original_sg_symbol_H-M      'P N M A'
_cod_database_code               1563777
_pd_proc_ls_prof_cr_factor       8.5643
_pd_proc_ls_prof_cwr_factor      9.9735
_pd_proc_ls_prof_cwr_expected    5.1400
_pd_proc_ls_prof_chi2            3.7650
_pd_proc_ls_prof_echi2           3.7650
Crystal structures of three intermetallic phases in the Mo‒Pt‒Si system
Joubert, J.-M.; Tokaychuk, Ya.; Černý, R.; Journal of Solid State Chemistry 183 (2010) 173–179; doi:10.1016/j.jssc.2009.11.006

data_1563778
_publ_section_title
;
 Crystal structures of three intermetallic phases in the Mo--Pt--Si system
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              173
_journal_page_last               179
_journal_paper_doi               10.1016/j.jssc.2009.11.006
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Mo29.93 Pt21.02 Si17.05'
_chemical_formula_weight         7450.47
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 100.8980(11)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   13.8868(3)
_cell_length_b                   8.07687(16)
_cell_length_c                   9.61096(18)
_cell_volume                     1058.54(4)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.40047
_diffrn_source                   SNBL
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.006001
_pd_meas_2theta_range_max        45.46200
_pd_meas_2theta_range_min        1.02600
_pd_meas_number_of_points        7407
_pd_proc_2theta_range_inc        0.006001
_pd_proc_2theta_range_max        45.4823
_pd_proc_2theta_range_min        1.0463
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.9618
_pd_proc_ls_prof_wR_expected     4.8782
_pd_proc_ls_prof_wR_factor       7.5988
_pd_proc_wavelength              0.400470
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     74
_refine_ls_number_reflns         4199
_refine_ls_number_restraints     10
_refine_ls_R_I_factor            6.2225
_cod_data_source_file            JSSC-2010-183-173.cif
_cod_data_source_block           phase_Z
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'C 1 C 1'
_cod_database_code               1563778
_pd_proc_ls_prof_cr_factor       12.2151
_pd_proc_ls_prof_cwr_factor      13.1998
_pd_proc_ls_prof_cwr_expected    8.4740
_pd_proc_ls_prof_chi2            2.4264
_pd_proc_ls_prof_echi2           2.4264
Photocatalytic splitting of water under visible-light irradiation over the NiOx-loaded Sm2InTaO7 with 4f-d10-d0 configuration
Tang, Xinde; Ye, Hongqi; Liu, Hui; Ma, Chenxia; Zhao, Zhi; Journal of Solid State Chemistry 183 (2010) 192–197; doi:10.1016/j.jssc.2009.10.023

data_1563779
_publ_section_title
;
 Photocatalytic splitting of water under visible-light irradiation over
 the NiOx-loaded Sm2InTaO7 with 4f-d10-d0 configuration
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              192
_journal_page_last               197
_journal_paper_doi               10.1016/j.jssc.2009.10.023
_journal_volume                  183
_journal_year                    2010
_chemical_formula_structural     'Sm2 In Ta O7'
_chemical_formula_sum            'In O7 Sm2 Ta'
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_cell_setting           cubic
_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            8
_cell_length_a                   10.5448(2)
_cell_length_b                   10.5448(2)
_cell_length_c                   10.5448(2)
_cell_volume                     1172.51(4)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        100.00000
_pd_meas_2theta_range_min        5.02000
_pd_meas_number_of_points        4750
_pd_proc_ls_prof_R_factor        7.4622
_pd_proc_ls_prof_wR_expected     2.8574
_pd_proc_ls_prof_wR_factor       10.1354
_pd_proc_wavelength              1.540560
_cod_data_source_file            JSSC-2010-183-192.cif
_cod_data_source_block           SIT
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        1172.50(5)
_cod_original_sg_symbol_H-M      'F D 3 M'
_cod_original_formula_sum        'Sm2 In1 Ta1 O7'
_cod_database_code               1563779
Joachim Angelkort; Natalie Froese; Marcel Mix; Personal communication to COD  (2021) –; doi:

data_3500119
_journal_name_full               'Personal communication to COD'
_journal_year                    2021
_chemical_formula_sum            'C Al4 Li2 O15'
_chemical_formula_weight         385.9
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           'Jana2006 Version : 30/11/2020'
_cell_angle_alpha                90
_cell_angle_beta                 102.43
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.087
_cell_length_b                   8.82
_cell_length_c                   7.7762
_cell_measurement_temperature    293
_cell_volume                     340.719
_diffrn_ambient_temperature      293
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     1.54187
_exptl_absorpt_coefficient_mu    3.977
_exptl_crystal_density_diffrn    1.8807
_exptl_crystal_F_000             208
_cod_data_source_file            Li2CO3-LDH.cif
_cod_data_source_block           global
_cod_original_cell_volume        340.7191
_cod_original_formula_sum        'C1 Al4 Li2 O15'
_cod_database_code               3500119
(2S,4S)-2-amino-4-(4-bromophenyl)-4-hydroxybutanoic acid
Ellis, Jonathan; Campbell, Meghan; Kumar, Prasanth; Geunes, Eric; Buller, Andrew; To be published  () –; doi:

data_3000314
_publ_section_title
;
 (2S,4S)-2-amino-4-(4-bromophenyl)-4-hydroxybutanoic acid
;
_journal_name_full               'To be published'
_chemical_formula_sum            'C10 H14 Br N O4'
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.077(15)
_cell_angle_gamma                90
_cell_length_a                   7.4261(18)
_cell_length_b                   5.3296(16)
_cell_length_c                   15.004(4)
_cell_measurement_temperature    100(2)
_cell_volume                     576.0(3)
_diffrn_ambient_temperature      100.01
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_R_factor_all          0.0145
_refine_ls_R_factor_gt           0.0143
_refine_ls_wR_factor_gt          0.0388
_refine_ls_wR_factor_ref         0.0389
_cod_database_code               3000314
_cod_hold_until_date             2021-12-04
Rakovský, Erik; Šebesta, Radovan; To be published  () –; doi:

data_3000315
_journal_name_full               'To be published'
_chemical_formula_sum            'C23 H25 F Fe N2'
_chemical_name_systematic
(R,Sp)-1-(2-(5-fluoro-1-methylindolin-2-yl)ferrocenyl)-N,N-dimethylethan-1-amine
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.9977(2)
_cell_length_b                   11.1321(3)
_cell_length_c                   17.8135(4)
_cell_measurement_temperature    100
_cell_volume                     1982.56(8)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_refine_ls_goodness_of_fit_ref   1.0575
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0569
_cod_database_code               3000315
_cod_hold_until_date             2021-12-07
Rakovský, Erik; Šebesta, Radovan; To be published  () –; doi:

data_3000316
_journal_name_full               'To be published'
_chemical_formula_sum            'C23 H25 F Fe N2'
_chemical_name_systematic
(R,Sp)-1-(2-(5-fluoro-1-methylindolin-2-yl)ferrocenyl)-N,N-dimethylethan-1-amine
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.9977(2)
_cell_length_b                   11.1321(3)
_cell_length_c                   17.8135(4)
_cell_measurement_temperature    100
_cell_volume                     1982.56(8)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_refine_ls_goodness_of_fit_ref   1.0661
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0185
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0451
_cod_database_code               3000316
_cod_hold_until_date             2021-12-07
Rakovský, Erik; Šebesta, Radovan; To be published  () –; doi:

data_3000317
_journal_name_full               'To be published'
_chemical_formula_sum            'C23 H25 F Fe N2'
_chemical_name_systematic
(R,Sp)-1-(2-(5-fluoro-1-methylindolin-2-yl)ferrocenyl)-N,N-dimethylethan-1-amine
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.9977(2)
_cell_length_b                   11.1321(3)
_cell_length_c                   17.8135(4)
_cell_measurement_temperature    100
_cell_volume                     1982.56(8)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_refine_ls_goodness_of_fit_ref   1.0638
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0183
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0445
_cod_database_code               3000317
_cod_hold_until_date             2021-12-07
A new compound Pt<sub>3</sub>Bi<sub>2</sub>S<sub>2</sub> with superior performance for the hydrogen evolution reaction.
Fang, Yuqiang; Wang, Sishun; Lin, Gaoxin; Wang, Xin; Huang, Fuqiang; Chemical communications (Cambridge, England) 57 (2021) 7946–7949; doi:10.1039/d1cc02741g

data_7128637
_publ_section_title
;
 A new compound Pt<sub>3</sub>Bi<sub>2</sub>S<sub>2</sub> with superior
 performance for the hydrogen evolution reaction.
;
_journal_issue                   64
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7946
_journal_page_last               7949
_journal_paper_doi               10.1039/d1cc02741g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'Bi2 Pt3 S2'
_chemical_formula_weight         1067.320
_space_group_IT_number           199
_space_group_name_Hall           'I 2b 2c 3'
_space_group_name_H-M_alt        'I 21 3'
_symmetry_Int_Tables_number      199
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 21 3'
_audit_creation_date             2017-04-10
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2021-05-16 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.4111(16)
_cell_length_b                   8.4111(16)
_cell_length_c                   8.4111(16)
_cell_volume                     595.1(2)
_refine_ls_R_factor_all          0.012
_cod_data_source_file            d1cc02741g2.cif
_cod_data_source_block           Bi2Pt3S2
_cod_depositor_comments          'Adding full bibliography for 7128637.cif.'
_cod_original_cell_volume        595.1(3)
_cod_original_sg_symbol_Hall     I_2b_2c_3
_cod_database_code               7128637
Selectivity Switching of CO2 Hydrogenation from HCOOH to CO with an In Situ Formed Ru‒Li Complex
Chen, Qiongyao; Shen, Chaoren; Zhu, Gangli; Zhang, Xuehua; Lv, Chun-Lin; Zeng, Bo; Wang, Sen; Li, Junfen; Fan, Weibin; He, Lin; ACS Catalysis  (2021) 9390–9396; doi:10.1021/acscatal.1c01874

data_4518893
_publ_section_title
;
 Selectivity Switching of CO2 Hydrogenation from HCOOH to CO with an In
 Situ Formed Ru--Li Complex
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              9390
_journal_page_last               9396
_journal_paper_doi               10.1021/acscatal.1c01874
_journal_year                    2021
_chemical_formula_sum            'C76 H70 Cl10 Li2 N2 O10 Ru2'
_chemical_formula_weight         1741.860
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2020-12-31
_audit_creation_method           SHELXL-2016/6
_audit_update_record             2020-12-31
_cell_angle_alpha                90.000
_cell_angle_beta                 98.278(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   17.7594(6)
_cell_length_b                   10.3516(3)
_cell_length_c                   21.1291(7)
_cell_volume                     3843.9(2)
_refine_ls_R_factor_all          0.032
_cod_data_source_file            cs1c01874_si_002.cif
_cod_data_source_block           ga_201019e_a
_cod_original_sg_symbol_Hall     -P_2yn
_cod_database_code               4518893
Ho2Pd1.3Ge2.7 ‒ a ternary AlB2-type cluster glass system
Litzbarski, Leszek S.; Klimczuk, Tomasz; Winiarski, Michał J.; RSC Advances 11 (2021) 25187–25193; doi:10.1039/D1RA04422B

data_7243256
_publ_section_title
;
 Ho2Pd1.3Ge2.7 -- a ternary AlB2-type cluster glass system
;
_journal_issue                   41
_journal_name_full               'RSC Advances'
_journal_page_first              25187
_journal_page_last               25193
_journal_paper_doi               10.1039/D1RA04422B
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'Ge1.35 Ho Pd0.65'
_chemical_formula_weight         332.13
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_audit_update_record
;
2021-07-06 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_formula_units_Z            1
_cell_length_a                   6.19278
_cell_length_b                   6.19278
_cell_length_c                   8.24802
_cell_measurement_temperature    295(1)
_cell_volume                     273.938
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_detector_type            LynxEye-XE
_diffrn_measurement_device_type  'Bruker D2 Phaser'
_diffrn_measurement_method       Debye-Scherrer
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'sealed X-ray tube'
_exptl_crystal_colour            silver
_exptl_crystal_preparation       'Magnetic properties,Magnetic properties'
_pd_char_colour                  silver
_pd_meas_2theta_range_inc        0.010103
_pd_meas_2theta_range_max        90.00013
_pd_meas_2theta_range_min        5.06197
_pd_meas_number_of_points        8410
_pd_meas_scan_method             cont
_pd_proc_ls_prof_R_factor        5.5033
_pd_proc_ls_prof_wR_expected     2.8093
_pd_proc_ls_prof_wR_factor       7.1328
_pd_proc_wavelength              1.5406
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   2.54
_refine_ls_number_parameters     69
_refine_ls_number_reflns         50
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.0879
_cod_data_source_file            d1ra04422b2.cif
_cod_data_source_block           Ho2Pd1-3Ge2-7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        273.937
_cod_original_formula_sum        'Ho1 Pd0.65 Ge1.35'
_cod_database_code               7243256
_publcif_funding_html
;
;
Ferriprehnite, Ca2Fe3+(AlSi3)O10(OH)2, an Fe3+ analogue of prehnite, from Kouragahana, Shimane Prefecture, Japan : ferriprehnite
Nagashima, M.; Nishio-Hamane, D.; Ito, S.; Tanaka, T.; Journal of Mineralogical and Petrological Sciences 116 (2021) 129–139; doi:10.2465/jmps.210127

data_1564252
_publ_section_title
;
 Ferriprehnite, Ca2Fe3+(AlSi3)O10(OH)2, an Fe3+ analogue of prehnite, from
 Kouragahana, Shimane Prefecture, Japan : ferriprehnite
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              129
_journal_page_last               139
_journal_paper_doi               10.2465/jmps.210127
_journal_volume                  116
_journal_year                    2021
_chemical_formula_sum            'Al1.36 Ca1.99 Fe0.66 H2 O12 Si2.98'
_chemical_name_common            Ca1.99(Fe0.66Al0.34)(Al1.02Si2.98)O10(OH)2
_chemical_name_mineral           ferriprehnite
_space_group_IT_number           28
_space_group_name_Hall           'P 2 -2a'
_space_group_name_H-M_alt        'P m a 2'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            2
_cell_length_a                   18.6149(10)
_cell_length_b                   5.4882(3)
_cell_length_c                   4.6735(3)
_cell_volume                     477.46(5)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            ferrriprehnite.cif
_cod_data_source_block           ferriprehnite
_cod_original_cell_volume        477.455520
_cod_original_formula_sum        'Ca1.99 Fe0.66 Al1.36 Si2.98 O12 H2'
_cod_database_code               1564252