LMucko/crystallography-open-database huggingface dataset:
Structural change induced by dehydration in ikaite (CaCO3H2O) : Sample at -50 C
Tateno, N.; Kyono, A.; Journal of Mineralogical and Petrological Sciences 109 (2014) 157–168; doi:

data_1544640
_publ_section_title
;
 Structural change induced by dehydration in ikaite (CaCO3H2O) : Sample at
 -50 C
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              157
_journal_page_last               168
_journal_volume                  109
_journal_year                    2014
_chemical_formula_sum            'C H12 Ca O9'
_chemical_name_common            'CaCO36H2O at -50 ?C'
_chemical_name_mineral           'ikaite at -50 ?C'
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 110.418(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8134(16)
_cell_length_b                   8.3108(19)
_cell_length_c                   11.0183(18)
_cell_volume                     756.3(3)
_diffrn_ambient_temperature      223.15
_cod_data_source_file            ikaite_-50C.cif
_cod_data_source_block           ikaite_-50C
_cod_depositor_comments
;I added _diffrn_ambient_temperature tag to make clear measured
 temperature.
;
_cod_database_code               1544640
Structural change induced by dehydration in ikaite (CaCO3H2O) : Sample at -40 C
Tateno, N.; Kyono, A.; Journal of Mineralogical and Petrological Sciences 109 (2014) 157–168; doi:

data_1544641
_publ_section_title
;
 Structural change induced by dehydration in ikaite (CaCO3H2O) : Sample at
 -40 C
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              157
_journal_page_last               168
_journal_volume                  109
_journal_year                    2014
_chemical_formula_sum            'C H12 Ca O9'
_chemical_name_common            'CaCO36H2O at -40 ?C'
_chemical_name_mineral           'ikaite at -40 ?C'
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 110.432(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.819(2)
_cell_length_b                   8.308(3)
_cell_length_c                   11.0121(3)
_cell_volume                     756.1(3)
_diffrn_ambient_temperature      233.15
_cod_data_source_file            ikaite_-40C.cif
_cod_data_source_block           ikaite_-40C
_cod_depositor_comments
;I added _diffrn_ambient_temperature tag to make measured temperature
 apparent.
;
_cod_database_code               1544641
Structural change induced by dehydration in ikaite (CaCO3H2O) : Sample at -30 C
Tateno, N.; Kyono, A.; Journal of Mineralogical and Petrological Sciences 109 (2014) 157–168; doi:

data_1544642
_publ_section_title
;
 Structural change induced by dehydration in ikaite (CaCO3H2O) : Sample at
 -30 C
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              157
_journal_page_last               168
_journal_volume                  109
_journal_year                    2014
_chemical_formula_sum            'C H12 Ca O9'
_chemical_name_common            'CaCO36H2O at -30 ?C'
_chemical_name_mineral           'ikaite at -30 ?C'
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 110.434(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.826(2)
_cell_length_b                   8.315(3)
_cell_length_c                   11.026(3)
_cell_volume                     758.3(4)
_diffrn_ambient_temperature      243.15
_cod_data_source_file            ikaite_-30C.cif
_cod_data_source_block           ikaite_-30C
_cod_depositor_comments
;I added _diffrn_ambient_temperature tag to make measured temperature
 apparent.
;
_cod_database_code               1544642
Structural change induced by dehydration in ikaite (CaCO3H2O) : Sample at -10 C
Tateno, N.; Kyono, A.; Journal of Mineralogical and Petrological Sciences 109 (2014) 157–168; doi:

data_1544643
_publ_section_title
;
 Structural change induced by dehydration in ikaite (CaCO3H2O) : Sample at
 -10 C
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              157
_journal_page_last               168
_journal_volume                  109
_journal_year                    2014
_chemical_formula_sum            'C H12 Ca O9'
_chemical_name_common            'CaCO36H2O at -10 ?C'
_chemical_name_mineral           'ikaite at -10 ?C'
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 110.492(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.878(7)
_cell_length_b                   8.362(7)
_cell_length_c                   11.088(8)
_cell_volume                     771.1(10)
_diffrn_ambient_temperature      263.15
_cod_data_source_file            ikaite_-10C.cif
_cod_data_source_block           ikaite_-10C
_cod_depositor_comments
;I added _diffrn_ambient_temperature tag to make measured temperature
 apparent.
;
_cod_database_code               1544643
Synthesis and crystal structure of Co(PO3OH).H2O
Effenberger, H.; Parik, R.; Pertlik, F.; Rieck, B.; Zeitschrift fur Kristallographie 194 (1991) 199–206; doi:10.1524/zkri.1991.194.14.199

data_8104523
_publ_section_title
;
 Synthesis and crystal structure of Co(PO3OH).H2O
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              199
_journal_page_last               206
_journal_paper_doi               10.1524/zkri.1991.194.14.199
_journal_volume                  194
_journal_year                    1991
_chemical_formula_sum            'Co H3 O5 P'
_chemical_formula_weight         172.92
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_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            18
_cell_length_a                   15.956(3)
_cell_length_b                   15.956(3)
_cell_length_c                   7.703(2)
_cell_volume                     1698.4(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.65
_exptl_crystal_density_diffrn    3.043
_refine_ls_goodness_of_fit_ref   1.61
_refine_ls_number_parameters     77
_refine_ls_number_reflns         932
_refine_ls_R_factor_gt           0.032
_refine_ls_wR_factor_gt          0.027
_cod_data_source_file            Zeit-Krist-1991-194-199-206.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value
'https://doi.org/10.1524/zkri.1991.194.14.199' was changed to
'10.1524/zkri.1991.194.14.199'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_cell_volume        1698.4(9)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'H3 Co O5 P'
_cod_database_code               8104523
Rationalization of the formation and stability of bosutinib solvated forms
Tieger, Eszter; Kiss, Violetta; Pokol, György; Finta, Zoltán; Rohlíček, Jan; Skořepová, Eliška; Dušek, Michal; CrystEngComm 18 (2016) 9260–; doi:10.1039/C6CE01834C

data_7227165
_publ_section_title
;
 Rationalization of the formation and stability of bosutinib solvated
 forms
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              9260
_journal_paper_doi               10.1039/C6CE01834C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C26 H29 Cl2 N5 O3'
_chemical_formula_weight         530.5
_chemical_name_systematic        'Bosutinib anhydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_update_record
;
2016-10-21 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.868(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.1866(11)
_cell_length_b                   8.1122(2)
_cell_length_c                   13.0215(6)
_cell_measurement_temperature    293
_cell_volume                     2553.55(18)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'PANalyticla Empyrean'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    2.602
_exptl_crystal_density_diffrn    1.3798
_exptl_crystal_F_000             1112
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        79.989
_pd_meas_2theta_range_min        3.007
_pd_meas_number_of_points        5864
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        79.989
_pd_proc_2theta_range_min        3.007
_pd_proc_ls_background_function  '30 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0347
_pd_proc_ls_prof_wR_expected     0.0123
_pd_proc_ls_prof_wR_factor       0.0478
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.36
_refine_ls_goodness_of_fit_all   3.88
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    249
_refine_ls_number_parameters     175
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.0489
_refine_ls_shift/su_mean         0.0065
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1022
_refine_ls_wR_factor_gt          0.1022
_cod_data_source_file            c6ce01834c2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7227156--7227166.cif.'
_cod_original_cell_volume        2553.54(17)
_cod_database_code               7227165
_publcif_datablock.id            {1c790b40-8ab5-40d3-9ee8-9ddc67647b53}
Rationalization of the formation and stability of bosutinib solvated forms
Tieger, Eszter; Kiss, Violetta; Pokol, György; Finta, Zoltán; Rohlíček, Jan; Skořepová, Eliška; Dušek, Michal; CrystEngComm 18 (2016) 9260–; doi:10.1039/C6CE01834C

data_7227166
_publ_section_title
;
 Rationalization of the formation and stability of bosutinib solvated
 forms
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              9260
_journal_paper_doi               10.1039/C6CE01834C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C26 H28 Cl2 N5 O4'
_chemical_formula_weight         545.4
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2016-08-08 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                80.606(4)
_cell_angle_beta                 77.792(4)
_cell_angle_gamma                71.174(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5877(6)
_cell_length_b                   12.4760(12)
_cell_length_c                   12.9719(7)
_cell_measurement_temperature    293
_cell_volume                     1427.84(19)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'PANalytical Empyrean'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    2.37
_exptl_crystal_density_diffrn    1.2687
_exptl_crystal_F_000             570
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        100.002
_pd_meas_2theta_range_min        4.007
_pd_meas_number_of_points        7312
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        100.002
_pd_proc_2theta_range_min        4.007
_pd_proc_ls_background_function  '25 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0224
_pd_proc_ls_prof_wR_expected     0.0148
_pd_proc_ls_prof_wR_factor       0.0286
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.59
_refine_ls_goodness_of_fit_all   1.93
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    146
_refine_ls_number_parameters     150
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.0481
_refine_ls_shift/su_mean         0.0074
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0769
_refine_ls_wR_factor_gt          0.0766
_cod_data_source_file            c6ce01834c2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7227156--7227166.cif.'
_cod_database_code               7227166
_publcif_datablock.id            {c0d338b5-959c-45bd-9872-6bd9c5d1bf07}
Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT
Lubomir Smrcok; Armel Le Bail; Miroslav Boca; Personal communication to COD  (2016) –; doi:

data_3500043
_publ_section_abstract
;
At least 7 polymorphs in the range 273-763K
;
_publ_section_title
;
 Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2016
_chemical_formula_moiety         'F6 Zr, 2(K)'
_chemical_formula_sum            'F6 K2 Zr'
_chemical_formula_weight         283.42
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.5668(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   6.56646(2)
_cell_length_b                   11.44440(4)
_cell_length_c                   6.94202(2)
_cell_measurement_temperature    295
_cell_volume                     521.662(3)
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  FULLPROF
_computing_structure_solution    ESPOIR
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.825631
_exptl_absorpt_coefficient_mu    5.616
_exptl_crystal_density_diffrn    3.609
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             528
_exptl_special_details
; 
Beamline I11
;
_pd_calibration_special_details  ' ?'
_pd_char_colour                  white
_pd_instr_location
; 
Diamond Light Source, Didcot, UK
;
_pd_meas_2theta_range_inc        0.002000
_pd_meas_2theta_range_max        100.00000
_pd_meas_2theta_range_min        7.00000
_pd_meas_number_of_points        46501
_pd_proc_2theta_range_inc        0.002000
_pd_proc_2theta_range_max        100.0085
_pd_proc_2theta_range_min        7.0085
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.8186
_pd_proc_ls_prof_wR_expected     3.2238
_pd_proc_ls_prof_wR_factor       4.9386
_pd_proc_ls_special_details      ' ?'
_pd_proc_wavelength              0.825631
_refine_ls_goodness_of_fit_all   1.532
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1738
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            1.9943
_refine_ls_shift/su_max          0.03
_refine_special_details          ' ?'
_cod_data_source_file            K2ZrF6-form-I-295K.cif
_cod_data_source_block           K2ZrF6-form-I-295K
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               3500043
_pd_proc_ls_prof_cr_factor       6.1476
_pd_proc_ls_prof_cwr_factor      7.1878
_pd_proc_ls_prof_cwr_expected    4.6920
_pd_proc_ls_prof_chi2            2.3467
_pd_proc_ls_prof_echi2           2.3789
Ba4In6O13: a compound with distorted square pyramidal InO5 coordination polyhedra
Yoshiasa, A.; Takeno, S.; Iishi, K.; Mineralogical Journal 16 (1992) 40–48; doi:

data_1544664
_publ_section_title
;
 Ba4In6O13: a compound with distorted square pyramidal InO5 coordination
 polyhedra
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              40
_journal_page_last               48
_journal_volume                  16
_journal_year                    1992
_chemical_formula_sum            'Ba4 In6 O13'
_chemical_name_common            Ba4In6O13
_chemical_name_mineral           Ba4In6O13
_space_group_IT_number           45
_space_group_name_H-M_alt        'I b a 2'
_symmetry_space_group_name_Hall  'I 2 -2c'
_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            4
_cell_length_a                   11.460(6)
_cell_length_b                   20.95(3)
_cell_length_c                   5.944(2)
_cell_volume                     1427(2)
_cod_data_source_file            Ba2In6O13.cif
_cod_data_source_block           Ba4In6O13
_cod_database_code               1544664
LiNbO3, with anharmonic thermal vibration model
Ohgaki, M.; Tanaka, K.; Marumo, F.; Mineralogical Journal 16 (1992) 150–160; doi:

data_1544665
_publ_section_title
;
 LiNbO3, with anharmonic thermal vibration model
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              150
_journal_page_last               160
_journal_volume                  16
_journal_year                    1992
_chemical_formula_sum            'Li Nb O3'
_chemical_name_common            LiNbO3
_chemical_name_mineral           LiNbO3
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.15020(6)
_cell_length_b                   5.15020(6)
_cell_length_c                   13.8653(4)
_cell_volume                     318.499(11)
_cod_data_source_file            LiNbO3.cif
_cod_data_source_block           LiNbO3
_cod_database_code               1544665
Cobalt atoms at M(2) site in C2/c clinopyroxenes of the system CaMgSi2O6 (Di)-CaCoSi2O6 (CaCoPx)
Tabira, Y.; Ishizawa, N.; Marumo, F.; Mineralogical Journal 16 (1992) 225–245; doi:

data_1544666
_publ_section_title
;
 Cobalt atoms at M(2) site in C2/c clinopyroxenes of the system CaMgSi2O6
 (Di)-CaCoSi2O6 (CaCoPx)
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              225
_journal_page_last               245
_journal_volume                  16
_journal_year                    1992
_chemical_formula_sum            'Ca0.951 Co0.563 Mg0.486 O6 Si2'
_chemical_name_common            Ca0.951Co0.563Mg0.486Si2O6
_chemical_name_mineral           'diopside Co-containing'
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 105.720(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.770(1)
_cell_length_b                   8.9395(8)
_cell_length_c                   5.2451(7)
_cell_volume                     440.97(9)
_cod_data_source_file            CaCoPx70.cif
_cod_data_source_block           CaCoPx70
_cod_original_formula_sum        'Ca0.951 Co0.563 Mg0.486 Si2 O6'
_cod_database_code               1544666
Cobalt atoms at M(2) site in C2/c clinopyroxenes of the system CaMgSi2O6 (Di)-CaCoSi2O6 (CaCoPx)
Tabira, Y.; Ishizawa, N.; Marumo, F.; Mineralogical Journal 16 (1992) 225–245; doi:

data_1544667
_publ_section_title
;
 Cobalt atoms at M(2) site in C2/c clinopyroxenes of the system CaMgSi2O6
 (Di)-CaCoSi2O6 (CaCoPx)
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              225
_journal_page_last               245
_journal_volume                  16
_journal_year                    1992
_chemical_formula_sum            'Ca0.97 Co0.199 Mg0.831 O6 Si2'
_chemical_name_common            Ca0.970Co0.199Mg0.831Si2O6
_chemical_name_mineral           'diopside Co-containing'
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 105.856(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.753(1)
_cell_length_b                   8.9261(8)
_cell_length_c                   5.2486(7)
_cell_volume                     439.54(9)
_cod_data_source_file            CaCoPx20.cif
_cod_data_source_block           CaCoPx20
_cod_original_formula_sum        'Ca0.970 Co0.199 Mg0.831 Si2 O6'
_cod_database_code               1544667
LiNbO3, with anharmonic thermal vibration model
Kawahara, A.; Moritani, H.; Yamakawa, J.; Mineralogical Journal 17 (1994) 132–139; doi:

data_1544668
_publ_section_title
;
 LiNbO3, with anharmonic thermal vibration model
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              132
_journal_page_last               139
_journal_volume                  17
_journal_year                    1994
_chemical_formula_sum            'H O5 P Zn2'
_chemical_name_common            Zn2(OH)PO4
_chemical_name_mineral           Zn2(OH)PO4
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.099(1)
_cell_length_b                   8.325(1)
_cell_length_c                   5.966(1)
_cell_volume                     402.25(10)
_cod_data_source_file            Zn2OHPO4.cif
_cod_data_source_block           LiNbO3
_cod_original_formula_sum        'Zn2 H P O5'
_cod_database_code               1544668