LMucko/crystallography-open-database huggingface dataset:
Desolvation process in the flexible metal‒organic framework [Cu(Me-4py-trz-ia)], adsorption of dihydrogen and related structure responses
Erhart, Oliver; Georgiev, Peter A.; Krautscheid, Harald; CrystEngComm 21 (2019) 6523–; doi:10.1039/C9CE00992B

data_7233763
_publ_section_title
;
 Desolvation process in the flexible metal--organic framework
 [Cu(Me-4py-trz-ia)], adsorption of dihydrogen and related structure
 responses
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              6523
_journal_paper_doi               10.1039/C9CE00992B
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C32 H20 Cu2 N8 O10'
_chemical_formula_weight         803.6
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_update_record
;
2019-09-04 deposited with the CCDC.    2019-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.6939(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.5493(3)
_cell_length_b                   11.93948(14)
_cell_length_c                   14.1517(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2453.20(8)
_computing_structure_refinement  TOPAS
_computing_structure_solution    EXPO2014
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            'MYTHEN 1K (DECTRIS)'
_diffrn_measurement_device_type  'STOE STADI-P'
_diffrn_radiation_monochromator  'germanium (111) monochromator crystal'
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'sealed tube'
_diffrn_source_target            Cu
_exptl_crystal_description       powder
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.010000
_pd_meas_2theta_range_max        91.99000
_pd_meas_2theta_range_min        2.00000
_pd_proc_2theta_range_inc        0.010000
_pd_proc_2theta_range_max        91.9900
_pd_proc_2theta_range_min        2.0000
_pd_proc_ls_background_function
;   
Chebyshev polynomial function with 37 coefficients.
;
_pd_proc_ls_prof_R_factor        0.0286
_pd_proc_ls_prof_wR_factor       0.0379
_refine_ls_goodness_of_fit_all   5.08
_cod_data_source_file            c9ce00992b2.cif
_cod_data_source_block           Phase_1d
_cod_depositor_comments
'Adding full bibliography for 7233759--7233763.cif.'
_cod_original_cell_volume        2453.20(7)
_cod_original_sg_symbol_H-M      P1211
_cod_database_code               7233763
Synthesis, structure and optical properties of europium doped calcium barium phosphate - a novel phosphor for solid-state lighting
Naoyuki Komuro; Masayoshi Mikami; Yasuo Shimomura; Erica G. Bithell; Anthony K. Cheetham; Journal of Materials Chemistry C 2 (2014) 6084–6089; doi:10.1039/C4TC00732H

data_7233777
_publ_section_title
;
 Synthesis, structure and optical properties of europium doped calcium
 barium phosphate - a novel phosphor for solid-state lighting
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6084
_journal_page_last               6089
_journal_paper_doi               10.1039/C4TC00732H
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'Ba Ca6 O17 P4'
_chemical_formula_weight         773.69
_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_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 134.44200
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.30304
_cell_length_b                   7.10454
_cell_length_c                   11.71603
_cell_measurement_temperature    294
_cell_volume                     731.143
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'multi analyzing crystal detectors MACs'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82713
_pd_phase_name                   Ca6BaP4O17
_cod_data_source_file            J-Mater-Chem-C-2014-2-6084.cif
_cod_data_source_block           Ca6BaP4O17
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Ca6 Ba P4 O17'
_cod_database_code               7233777
Supramolecular P4VP-pentadecylphenol naphthalenebisimide comb-polymer: mesoscopic organization and charge transport properties
Rekha Narayan; Prashant Kumar; K. S. Narayan; S. K. Asha; Journal of Materials Chemistry C 2 (2014) 6511–6519; doi:10.1039/C4TC00611A

data_7233820
_publ_section_title
;
 Supramolecular P4VP-pentadecylphenol naphthalenebisimide comb-polymer:
 mesoscopic organization and charge transport properties
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6511
_journal_page_last               6519
_journal_paper_doi               10.1039/C4TC00611A
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C43 H56 N2 O5'
_chemical_formula_weight         680.913
_space_group_IT_number           45
_space_group_name_Hall           'I 2 -2c'
_space_group_name_H-M_alt        'I b a 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      45
_symmetry_space_group_name_H-M   'I b a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.076(8)
_cell_length_b                   49.223(19)
_cell_length_c                   8.695(3)
_cell_volume                     8592(6)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    1.096
_refine_ls_goodness_of_fit_ref   1.526
_refine_ls_number_reflns         5240
_refine_ls_R_factor_gt           0.12
_cod_data_source_file            J-MaterChem-C-2014-2-6511.cif
_cod_data_source_block           TRIAL2
_cod_original_cell_volume        8592.25
_cod_database_code               7233820
Electron-transporting phenazinothiadiazoles with engineered microstructure
Benjamin D. Lindner; Fabian Paulus; Anthony L. Appleton; Manuel Schaffroth; Jens U. Engelhart; Korwin M. Schelkle; Olena Tverskoy; Frank Rominger; Manuel Hamburger; Uwe H. F. Bunz; Journal of Materials Chemistry C 2 (2014) 9609–9612; doi:10.1039/C4TC01992J

data_7233929
_publ_section_title
;
 Electron-transporting phenazinothiadiazoles with engineered
 microstructure
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9609
_journal_page_last               9612
_journal_paper_doi               10.1039/C4TC01992J
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C32 H29 N O'
_chemical_formula_weight         443.56
_chemical_melting_point          416.0(10)
_chemical_name_systematic
;
[(S)-1-benzylpyrrolidin-2-yl)di(naphthalen-1-yl)]methanol
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.726(3)
_cell_length_b                   13.004(3)
_cell_length_c                   14.943(4)
_cell_volume                     2472.9(11)
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       prism
_exptl_crystal_preparation       'Hexane and EtOAc'
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0866
_cod_data_source_file            1000004.cif
_cod_data_source_block           PCOD1000004
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_ambient_temperature' value '296(2)K' was changed
to '296(2)' -- the value should be numeric and without a unit
designator.

data item '_chemical_melting_point' value '415-417 K' was changed to
'416.0(10)' -- the average value was taken and precision was
estimated.

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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2472.8(10)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7233929
Difunctional chemosensor for Cu(ii) and Zn(ii) based on Schiff base modified anthryl derivative with aggregation-induced emission enhancement and piezochromic characteristics
Mingdi Yang; Yan Zhang; Weiju Zhu; Huizhen Wang; Jing Huang; Longhuai Cheng; Hongping Zhou; Jieying Wu; Yupeng Tian; Journal of Materials Chemistry C 3 (2015) 1994–2002; doi:10.1039/C4TC02616K

data_7234111
_publ_section_title
;
 Difunctional chemosensor for Cu(ii) and Zn(ii) based on Schiff base
 modified anthryl derivative with aggregation-induced emission enhancement
 and piezochromic characteristics
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1994
_journal_page_last               2002
_journal_paper_doi               10.1039/C4TC02616K
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C29 H21 N O'
_chemical_formula_weight         399.470
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2013-10-31
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 101.249(9)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   24.405(18)
_cell_length_b                   7.319(5)
_cell_length_c                   11.824(9)
_cell_volume                     2071(3)
_refine_ls_R_factor_all          0.058
_cod_data_source_file            c4tc02616k5.cif
_cod_data_source_block           l5
_cod_original_cell_volume        2071.4(30)
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_database_code               7234111
Aza-boron-diquinomethene complexes bearing N-aryl chromophores: synthesis, crystal structures, tunable photophysics, the protonation effect and their application as pH sensors
Xiaolin Zhu; Hai Huang; Rui Liu; Xiaodong Jin; Yuhao Li; Danfeng Wang; Qiang Wang; Hongjun Zhu; Journal of Materials Chemistry C 3 (2015) 3774–3782; doi:10.1039/C4TC02955K

data_7234147
_publ_section_title
;
 Aza-boron-diquinomethene complexes bearing N-aryl chromophores:
 synthesis, crystal structures, tunable photophysics, the protonation
 effect and their application as pH sensors
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3774
_journal_page_last               3782
_journal_paper_doi               10.1039/C4TC02955K
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C42 H26 B F2 N5 S2'
_chemical_formula_weight         713.610
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.053(14)
_cell_angle_beta                 95.703(13)
_cell_angle_gamma                95.546(12)
_cell_formula_units_Z            2
_cell_length_a                   8.2448(13)
_cell_length_b                   13.187(2)
_cell_length_c                   19.061(3)
_cell_volume                     2016.7(6)
_refine_ls_R_factor_all          0.169
_cod_data_source_file            J-Mater-Chem-C-2015-3-3774.cif
_cod_data_source_block           1-sr
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7234147
A luminescent double helical gold(i)-thiophenolate coordination polymer obtained by hydrothermal synthesis or by thermal solid-state amorphous-to-crystalline isomerization
Christophe Lavenn; Larysa Okhrimenko; Nathalie Guillou; Miguel Monge; Gilles Ledoux; Christophe Dujardin; Rodica Chiriac; Alexandra Fateeva; Aude Demessence; Journal of Materials Chemistry C 3 (2015) 4115–4125; doi:10.1039/C5TC00119F

data_7234185
_publ_section_title
;
 A luminescent double helical gold(i)-thiophenolate coordination polymer
 obtained by hydrothermal synthesis or by thermal solid-state
 amorphous-to-crystalline isomerization
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4115
_journal_page_last               4125
_journal_paper_doi               10.1039/C5TC00119F
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C12 H10 Au2 S2'
_chemical_formula_weight         612.28
_chemical_name_common            gold(I)-thiophenolate
_chemical_name_systematic        '[Au(SPh)]n'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.9345(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.50091(71)
_cell_length_b                   4.53269(12)
_cell_length_c                   20.80317(47)
_cell_measurement_temperature    293
_cell_volume                     2505.58(11)
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  TOPAS
_computing_structure_solution    TOPAS
_diffrn_ambient_temperature      293
_diffrn_radiation_monochromator  'Ge(111) monochromator'
_diffrn_radiation_type           'CuKa1 radiation'
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'X-ray sealed tube'
_exptl_crystal_colour            Colourless
_exptl_crystal_preparation       Luminescent
_pd_meas_2theta_range_inc        0.010119
_pd_meas_2theta_range_max        100.00
_pd_meas_2theta_range_min        2.000
_pd_proc_2theta_range_inc        0.010
_pd_proc_2theta_range_max        100.000
_pd_proc_2theta_range_min        4.000
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function
'modified Thompson-Cox-Hastings pseudo-Voigt '
_pd_proc_ls_prof_R_factor        0.049
_pd_proc_ls_prof_wR_factor       0.067
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   3.79
_refine_ls_number_reflns         1312
_refine_ls_number_restraints     4
_refine_ls_R_I_factor            0.024
_cod_data_source_file            J-Mater-Chem-C-2015-3-4115.cif
_cod_data_source_block           (Au-SPh)n
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C12 H10 S2 Au2'
_cod_database_code               7234185
_refine_ls_number_structural_parameters 25
_refine_ls_number_profile_parameters 30
Crystal chemistry and Raman spectroscopy of momoiite from Japan
Endo, S.; Nagashima, M.; Enami, M.; Journal of Mineralogical and Petrological Sciences 114 (2019) 161–169; doi:10.2465/jmps.190219

data_1552357
_publ_section_title
;
 Crystal chemistry and Raman spectroscopy of momoiite from Japan
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              161
_journal_page_last               169
_journal_paper_doi               10.2465/jmps.190219
_journal_volume                  114
_journal_year                    2019
_chemical_formula_sum            'Al0.539 Ca1.237 Mn1.763 O12 Si3 V1.461'
_chemical_name_common            Mn1.763Ca1.237V1.461Al0.539Si3O12
_chemical_name_mineral           momoiite
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.8745(7)
_cell_length_b                   11.8745(7)
_cell_length_c                   11.8745(7)
_cell_volume                     1674.35(17)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            momoiite.cif
_cod_data_source_block           momoiite
_cod_original_formula_sum        'Mn1.763 Ca1.237 V1.461 Al0.539 Si3 O12'
_cod_database_code               1552357
Crystal structure change in grossular-Si-free katoite solid solution: Oxygen position splitting in katoite
Kyono, A.; Arora, S.; Journal of Mineralogical and Petrological Sciences 114 (2019) 189–200; doi:10.2465/jmps.190424

data_1552358
_publ_section_title
;
 Crystal structure change in grossular-Si-free katoite solid solution:
 Oxygen position splitting in katoite
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              189
_journal_page_last               200
_journal_paper_doi               10.2465/jmps.190424
_journal_volume                  114
_journal_year                    2019
_chemical_formula_sum            'Al2 Ca3 H12 O12'
_chemical_name_common            Ca3Al2(OH)12
_chemical_name_mineral           'katoite Si-free'
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.562(4)
_cell_length_b                   12.562(4)
_cell_length_c                   12.562(4)
_cell_volume                     1982.3(11)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            katoite.cif
_cod_data_source_block           katoite
_cod_original_formula_sum        'Ca3 Al2 O12 H12'
_cod_database_code               1552358
Crystal structure change in grossular-Si-free katoite solid solution: Oxygen position splitting in katoite
Kyono, A.; Arora, S.; Journal of Mineralogical and Petrological Sciences 114 (2019) 189–200; doi:10.2465/jmps.190424

data_1552359
_publ_section_title
;
 Crystal structure change in grossular-Si-free katoite solid solution:
 Oxygen position splitting in katoite
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              189
_journal_page_last               200
_journal_paper_doi               10.2465/jmps.190424
_journal_volume                  114
_journal_year                    2019
_chemical_formula_sum            'Al2 Ca3 H10.96 O12 Si0.26'
_chemical_name_common            Ca3Al2(SiO4)0.26(O4H4)2.74
_chemical_name_mineral           katoite
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.490(4)
_cell_length_b                   12.490(4)
_cell_length_c                   12.490(4)
_cell_volume                     1948.4(11)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            katoite-Run1_2.cif
_cod_data_source_block           katoite_grossular_ss2
_cod_original_formula_sum        'Ca3 Al2 Si0.26 O12 H10.96'
_cod_database_code               1552359
Crystal structure change in grossular-Si-free katoite solid solution: Oxygen position splitting in katoite
Kyono, A.; Arora, S.; Journal of Mineralogical and Petrological Sciences 114 (2019) 189–200; doi:10.2465/jmps.190424

data_1552360
_publ_section_title
;
 Crystal structure change in grossular-Si-free katoite solid solution:
 Oxygen position splitting in katoite
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              189
_journal_page_last               200
_journal_paper_doi               10.2465/jmps.190424
_journal_volume                  114
_journal_year                    2019
_chemical_formula_sum            'Al2 Ca3 H11.32 O12 Si0.17'
_chemical_name_common            Ca3Al2(SiO4)0.17(O4H4)2.83
_chemical_name_mineral           katoite
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.546(3)
_cell_length_b                   12.546(3)
_cell_length_c                   12.546(3)
_cell_volume                     1974.8(8)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            katoite-Run1_4.cif
_cod_data_source_block           katoite_grossular_ss1
_cod_original_formula_sum        'Ca3 Al2 Si0.17 O12 H11.32'
_cod_database_code               1552360
Crystal structure change in grossular-Si-free katoite solid solution: Oxygen position splitting in katoite : Ca3Al2(SiO4)0.57(O4H4)2.43 unspilt oxygen model
Kyono, A.; Arora, S.; Journal of Mineralogical and Petrological Sciences 114 (2019) 189–200; doi:10.2465/jmps.190424

data_1552361
_publ_section_title
;
 Crystal structure change in grossular-Si-free katoite solid solution:
 Oxygen position splitting in katoite : Ca3Al2(SiO4)0.57(O4H4)2.43 unspilt
 oxygen model
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              189
_journal_page_last               200
_journal_paper_doi               10.2465/jmps.190424
_journal_volume                  114
_journal_year                    2019
_chemical_formula_sum            'Al2 Ca3 H9.72 O12 Si0.57'
_chemical_name_common            Ca3Al2(SiO4)0.57(O4H4)2.43
_chemical_name_mineral           katoite
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.448(2)
_cell_length_b                   12.448(2)
_cell_length_c                   12.448(2)
_cell_volume                     1928.9(5)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            katoite-Run2_2.cif
_cod_data_source_block           katoite_grossular_ss3
_cod_original_formula_sum        'Ca3 Al2 Si0.57 O12 H9.72'
_cod_database_code               1552361