LMucko/crystallography-open-database huggingface dataset:
Compression of glycolide-h~4~ to 6GPa
Hutchison, Ian B.; Bull, Craig L.; Marshall, William G.; Parsons, Simon; Urquhart, Andrew J.; Oswald, Iain D. H.; Acta Crystallographica Section B 73 (2017) 1151–1157; doi:10.1107/S2052520617015657

data_2108206
_publ_section_title
;
 Compression of glycolide-h~4~ to 6GPa
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1151
_journal_page_last               1157
_journal_paper_doi               10.1107/S2052520617015657
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          C4H4O4
_chemical_formula_moiety         C4H4O4
_chemical_formula_structural     C4H4O4
_chemical_formula_sum            'C4 H4 O4'
_chemical_formula_weight         116.07
_chemical_name_systematic
;
Glycolide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9209(4)
_cell_length_b                   7.1818(5)
_cell_length_c                   11.5243(10)
_cell_measurement_pressure_gPa   1.77(2)
_cell_measurement_temperature    298
_cell_volume                     407.28(6)
_computing_cell_refinement       'TOPAS Academic'
_computing_data_collection       'ISIS data collection'
_computing_data_reduction        Mantid
_computing_structure_refinement  'TOPAS Academic'
_computing_structure_solution    CSD
_diffrn_ambient_temperature      298
_diffrn_detector                 'ZnS scintillator'
_diffrn_measurement_device_type  'ZnS scintillator'
_diffrn_source                   'Spallation source'
_diffrn_source_target            W
_diffrn_source_type              spallation
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             240
_pd_block_diffractogram_id       26tnsprofile
_pd_instr_location
; ISIS neutron and muon Facility, 
Rutherford Appleton Laboratories Harwell,
Didcot,
UK
;
_pd_meas_scan_method             tof
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        1.525
_pd_proc_ls_prof_wR_factor       1.607
_refine_ls_goodness_of_fit_all   1.089
_cod_data_source_file            xk5043sup1.cif
_cod_data_source_block           26tns
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '__refine_ls_goodness_of_fit_all' replaced with
'_refine_ls_goodness_of_fit_all'.

Automatic conversion script
Id: cif_correct_tags 4968 2017-02-21 14:55:21Z antanas 
;
_cod_original_cell_volume        407.28(5)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2108206
_pd_proc_ls_prof_r_expected      1.475
Compression of glycolide-h~4~ to 6GPa
Hutchison, Ian B.; Bull, Craig L.; Marshall, William G.; Parsons, Simon; Urquhart, Andrew J.; Oswald, Iain D. H.; Acta Crystallographica Section B 73 (2017) 1151–1157; doi:10.1107/S2052520617015657

data_2108207
_publ_section_title
;
 Compression of glycolide-h~4~ to 6GPa
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1151
_journal_page_last               1157
_journal_paper_doi               10.1107/S2052520617015657
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          C4H4O4
_chemical_formula_moiety         C4H4O4
_chemical_formula_structural     C4H4O4
_chemical_formula_sum            'C4 H4 O4'
_chemical_formula_weight         116.07
_chemical_name_systematic
;
Glycolide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8571(4)
_cell_length_b                   7.1033(5)
_cell_length_c                   11.4462(10)
_cell_measurement_pressure_gPa   2.574(13)
_cell_measurement_temperature    298
_cell_volume                     394.91(5)
_computing_cell_refinement       'TOPAS Academic'
_computing_data_collection       'ISIS data collection'
_computing_data_reduction        Mantid
_computing_structure_refinement  'TOPAS Academic'
_computing_structure_solution    CSD
_diffrn_ambient_temperature      298
_diffrn_detector                 'ZnS scintillator'
_diffrn_measurement_device_type  'ZnS scintillator'
_diffrn_source                   'Spallation source'
_diffrn_source_target            W
_diffrn_source_type              spallation
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             240
_pd_block_diffractogram_id       35tnsprofile
_pd_instr_location
; ISIS neutron and muon Facility, 
Rutherford Appleton Laboratories Harwell,
Didcot,
UK
;
_pd_meas_scan_method             tof
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        1.653
_pd_proc_ls_prof_wR_factor       1.621
_refine_ls_goodness_of_fit_all   1.040
_cod_data_source_file            xk5043sup1.cif
_cod_data_source_block           35tns
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '__refine_ls_goodness_of_fit_all' replaced with
'_refine_ls_goodness_of_fit_all'.

Automatic conversion script
Id: cif_correct_tags 4968 2017-02-21 14:55:21Z antanas 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2108207
_pd_proc_ls_prof_r_expected      1.558
Compression of glycolide-h~4~ to 6GPa
Hutchison, Ian B.; Bull, Craig L.; Marshall, William G.; Parsons, Simon; Urquhart, Andrew J.; Oswald, Iain D. H.; Acta Crystallographica Section B 73 (2017) 1151–1157; doi:10.1107/S2052520617015657

data_2108208
_publ_section_title
;
 Compression of glycolide-h~4~ to 6GPa
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1151
_journal_page_last               1157
_journal_paper_doi               10.1107/S2052520617015657
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          C4H4O4
_chemical_formula_moiety         C4H4O4
_chemical_formula_structural     C4H4O4
_chemical_formula_sum            'C4 H4 O4'
_chemical_formula_weight         116.07
_chemical_name_systematic
;
Glycolide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7757(4)
_cell_length_b                   6.9930(5)
_cell_length_c                   11.3384(10)
_cell_measurement_pressure_gPa   4.014(19)
_cell_measurement_temperature    298
_cell_volume                     378.66(5)
_computing_cell_refinement       'TOPAS Academic'
_computing_data_collection       'ISIS data collection'
_computing_data_reduction        Mantid
_computing_structure_refinement  'TOPAS Academic'
_computing_structure_solution    CSD
_diffrn_ambient_temperature      298
_diffrn_detector                 'ZnS scintillator'
_diffrn_measurement_device_type  'ZnS scintillator'
_diffrn_source                   'Spallation source'
_diffrn_source_target            W
_diffrn_source_type              spallation
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             240
_pd_block_diffractogram_id       50tnsprofile
_pd_instr_location
; ISIS neutron and muon Facility, 
Rutherford Appleton Laboratories Harwell,
Didcot,
UK
;
_pd_meas_scan_method             tof
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        1.649
_pd_proc_ls_prof_wR_factor       1.660
_refine_ls_goodness_of_fit_all   1.009
_cod_data_source_file            xk5043sup1.cif
_cod_data_source_block           50tns
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '__refine_ls_goodness_of_fit_all' replaced with
'_refine_ls_goodness_of_fit_all'.

Automatic conversion script
Id: cif_correct_tags 4968 2017-02-21 14:55:21Z antanas 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2108208
_pd_proc_ls_prof_r_expected      1.646
Compression of glycolide-h~4~ to 6GPa
Hutchison, Ian B.; Bull, Craig L.; Marshall, William G.; Parsons, Simon; Urquhart, Andrew J.; Oswald, Iain D. H.; Acta Crystallographica Section B 73 (2017) 1151–1157; doi:10.1107/S2052520617015657

data_2108209
_publ_section_title
;
 Compression of glycolide-h~4~ to 6GPa
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1151
_journal_page_last               1157
_journal_paper_doi               10.1107/S2052520617015657
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          C4H4O4
_chemical_formula_moiety         C4H4O4
_chemical_formula_structural     C4H4O4
_chemical_formula_sum            'C4 H4 O4'
_chemical_formula_weight         116.07
_chemical_name_systematic
;
Glycolide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7321(4)
_cell_length_b                   6.9298(5)
_cell_length_c                   11.2798(11)
_cell_measurement_pressure_gPa   5.01(3)
_cell_measurement_temperature    298
_cell_volume                     369.89(5)
_computing_cell_refinement       'TOPAS Academic'
_computing_data_collection       'ISIS data collection'
_computing_data_reduction        Mantid
_computing_structure_refinement  'TOPAS Academic'
_computing_structure_solution    CSD
_diffrn_ambient_temperature      298
_diffrn_detector                 'ZnS scintillator'
_diffrn_measurement_device_type  'ZnS scintillator'
_diffrn_source                   'Spallation source'
_diffrn_source_target            W
_diffrn_source_type              spallation
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             240
_pd_block_diffractogram_id       35tnsprofile
_pd_instr_location
; ISIS neutron and muon Facility, 
Rutherford Appleton Laboratories Harwell,
Didcot,
UK
;
_pd_meas_scan_method             tof
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        1.781
_pd_proc_ls_prof_wR_factor       1.795
_refine_ls_goodness_of_fit_all   1.056
_cod_data_source_file            xk5043sup1.cif
_cod_data_source_block           59tns
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '__refine_ls_goodness_of_fit_all' replaced with
'_refine_ls_goodness_of_fit_all'.

Automatic conversion script
Id: cif_correct_tags 4968 2017-02-21 14:55:21Z antanas 
;
_cod_original_cell_volume        369.89(6)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2108209
_pd_proc_ls_prof_r_expected      1.700
Struktur, elektrische und thermoelektrische Eigenschaften von SnSe2
Busch, G.; Fröhlich, C.; Hulliger, F.; Steigmeir, E.; Helvetica Physica Acta 34 (1961) 359–368; doi:

data_1548805
_publ_section_title
;
 Struktur, elektrische und thermoelektrische Eigenschaften von SnSe2
;
_journal_issue                   4
_journal_name_full               'Helvetica Physica Acta'
_journal_page_first              359
_journal_page_last               368
_journal_volume                  34
_journal_year                    1961
_chemical_formula_structural     'Sn Se2'
_chemical_formula_sum            'Se2 Sn'
_chemical_name_structure_type    CdI2
_chemical_name_systematic        'Tin selenide'
_space_group_IT_number           164
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            1
_cell_length_a                   3.811(2)
_cell_length_b                   3.811(2)
_cell_length_c                   6.137(3)
_cell_volume                     77.19(7)
_cod_data_source_file            SnSe2_P_3m_Busch_DC291.cif
_cod_data_source_block           chateigner
_cod_depositor_comments
;
 Updated bibliographical information.

 Antanas Vaitkus,
 2020-09-24
;
_cod_original_cell_volume        77.19
_cod_original_formula_sum        'Se2 Sn1'
_cod_database_code               1548805
Lattice parameters and spontaneous strain in A X2 polytypes: Cd I2, Pb I2, Sn, S2 and SnSe2
Palosz, B.; Salje, E.; Journal of Applied Crystallography 22 (1989) 622–623; doi:10.1107/S0021889889006916

data_2300630
_publ_section_title
;
 Lattice parameters and spontaneous strain in A X2 polytypes: Cd I2, Pb
 I2, Sn, S2 and SnSe2
;
_journal_coden_ASTM              JACGAR
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              622
_journal_page_last               623
_journal_paper_doi               10.1107/S0021889889006916
_journal_volume                  22
_journal_year                    1989
_chemical_formula_structural     'Sn Se2'
_chemical_formula_sum            'Se2 Sn'
_chemical_name_systematic        'Tin selenide'
_space_group_IT_number           164
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            1
_cell_length_a                   3.8108(3)
_cell_length_b                   3.8108
_cell_length_c                   6.1410(5)
_cell_volume                     77.233(9)
_cod_data_source_file            SnSe2_P_3m_Palosz_DC292.cif
_cod_data_source_block           chateigner
_cod_original_cell_volume        77.23
_cod_original_formula_sum        'Se2 Sn1'
_cod_database_code               2300630
The expansivities and the thermal degradation of some layer compounds
Al-Alamy, F. A. S.; Balchin, A. A.; White, M.; Journal of Materials Science 12 (1977) 2037–2042; doi:10.1007/bf00561976

data_1548806
_publ_section_title
;
 The expansivities and the thermal degradation of some layer compounds
;
_journal_coden_ASTM              JMTSAS
_journal_issue                   10
_journal_name_full               'Journal of Materials Science'
_journal_page_first              2037
_journal_page_last               2042
_journal_paper_doi               10.1007/bf00561976
_journal_volume                  12
_journal_year                    1977
_chemical_formula_structural     'Sn Se2'
_chemical_formula_sum            'Se2 Sn'
_chemical_name_systematic        'Tin Selenide'
_space_group_IT_number           164
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   3.807(1)
_cell_length_b                   3.807(1)
_cell_length_c                   6.128(1)
_cell_volume                     76.92(3)
_cod_data_source_file            SnSe2_P_3m_Al-Alami_DC293.cif
_cod_data_source_block           chateigner
_cod_depositor_comments
;
 Updated bibliographical information.

 Antanas Vaitkus,
 2020-09-24
;
_cod_original_cell_volume        76.92
_cod_original_formula_sum        'Se2 Sn1'
_cod_database_code               1548806
Phase relations in systems of tin chalcogenides
Liu, Huifang; Chang, Luke L.Y.; Journal of Alloys and Compounds 185 (1992) 183–190; doi:10.1016/0925-8388(92)90566-r

data_1548807
_publ_section_title
;
 Phase relations in systems of tin chalcogenides
;
_journal_coden_ASTM              JALCEU
_journal_issue                   1
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              183
_journal_page_last               190
_journal_paper_doi               10.1016/0925-8388(92)90566-r
_journal_volume                  185
_journal_year                    1992
_chemical_formula_structural     'Sn Se2'
_chemical_formula_sum            'Se2 Sn'
_chemical_name_structure_type    CdI2
_chemical_name_systematic        'Tin selenide'
_space_group_IT_number           164
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            1
_cell_length_a                   3.811(5)
_cell_length_b                   3.811(5)
_cell_length_c                   6.136(5)
_cell_volume                     77.18(16)
_cod_data_source_file            SnSe2_P_3m_Liu_DC294.cif
_cod_data_source_block           chateigner
_cod_depositor_comments
;
 Updated bibliographical information.

 Antanas Vaitkus,
 2020-09-24
;
_cod_original_cell_volume        77.18
_cod_original_formula_sum        'Se2 Sn1'
_cod_database_code               1548807
Weidenthaler, Claudia; Felderhoff, Michael; Bernert, Thomas; Sorby, Magnus H.; Hauback, Bjorn C.; Krech, Daniel; To be published in Crystals  () –; doi:

data_3000171
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'Al H4 Rb'
_chemical_name_mineral           ?RbAlD4?
_chemical_name_systematic        RbAlD4
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   9.2862(6)
_cell_length_b                   5.93923(35)
_cell_length_c                   7.5784(6)
_cell_volume                     417.97(5)
_diffrn_radiation_wavelength     1.5539
_cod_database_code               3000171
_cod_hold_until_date             2018-06-26
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
Zhao, Qing; Kulik, Heather J.; Journal of Chemical Theory and Computation 14 (2018) 670–683; doi:10.1021/acs.jctc.7b01061

data_1548809
_publ_section_title
;
 Where Does the Density Localize in the Solid State? Divergent Behavior
 for Hybrids and DFT+U
;
_journal_coden_ASTM              JCTCCE
_journal_issue                   2
_journal_name_full               'Journal of Chemical Theory and Computation'
_journal_page_first              670
_journal_page_last               683
_journal_paper_doi               10.1021/acs.jctc.7b01061
_journal_volume                  14
_journal_year                    2018
_chemical_formula_structural     'Mn (O H)2'
_chemical_formula_sum            'H2 Mn O2'
_chemical_name_mineral           Pyrochroite
_chemical_name_structure_type    Brucite-Mg(OH)2
_chemical_name_systematic        'Manganese hydroxide'
_space_group_IT_number           164
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_creation_date             1980-01-01
_audit_update_record             2007-08-01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            1
_cell_length_a                   3.25
_cell_length_b                   3.25
_cell_length_c                   4.48
_cell_measurement_temperature    300.
_cell_volume                     40.980
_exptl_crystal_density_diffrn    3.26
_refine_ls_R_factor_all          0.042
_cod_data_source_file            Mn(OH)2.cif
_cod_data_source_block           23591-ICSD
_cod_original_cell_volume        45.24
_cod_original_formula_sum        'H2 Mn1 O2'
_cod_database_code               1548809
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
Zhao, Qing; Kulik, Heather J.; Journal of Chemical Theory and Computation 14 (2018) 670–683; doi:10.1021/acs.jctc.7b01061

data_1548810
_publ_section_title
;
 Where Does the Density Localize in the Solid State? Divergent Behavior
 for Hybrids and DFT+U
;
_journal_coden_ASTM              JCTCCE
_journal_issue                   2
_journal_name_full               'Journal of Chemical Theory and Computation'
_journal_page_first              670
_journal_page_last               683
_journal_paper_doi               10.1021/acs.jctc.7b01061
_journal_volume                  14
_journal_year                    2018
_chemical_formula_structural     'Co (O H)2'
_chemical_formula_sum            'Co H2 O2'
_chemical_name_structure_type    Brucite-Mg(OH)2
_chemical_name_systematic        'Cobalt hydroxide'
_space_group_IT_number           164
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_creation_date             2001-07-16
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            1
_cell_length_a                   3.186(1)
_cell_length_b                   3.186(1)
_cell_length_c                   4.653(1)
_cell_volume                     40.90(2)
_exptl_crystal_density_diffrn    3.77
_refine_ls_R_factor_all          0.029
_cod_data_source_file            Co(OH)2.cif
_cod_data_source_block           88940-ICSD
_cod_original_cell_volume        40.9
_cod_original_formula_sum        'H2 Co1 O2'
_cod_database_code               1548810
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
Zhao, Qing; Kulik, Heather J.; Journal of Chemical Theory and Computation 14 (2018) 670–683; doi:10.1021/acs.jctc.7b01061

data_1548811
_publ_section_title
;
 Where Does the Density Localize in the Solid State? Divergent Behavior
 for Hybrids and DFT+U
;
_journal_coden_ASTM              JCTCCE
_journal_issue                   2
_journal_name_full               'Journal of Chemical Theory and Computation'
_journal_page_first              670
_journal_page_last               683
_journal_paper_doi               10.1021/acs.jctc.7b01061
_journal_volume                  14
_journal_year                    2018
_chemical_formula_structural     'Ni (O H)2'
_chemical_formula_sum            'H2 Ni O2'
_chemical_name_structure_type    Brucite-Mg(OH)2
_chemical_name_systematic        'Nickel dihydroxide - beta'
_space_group_IT_number           164
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_creation_date             2011-08-01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            1
_cell_length_a                   3.1268(1)
_cell_length_b                   3.1268(1)
_cell_length_c                   4.6060(1)
_cell_measurement_temperature    293.
_cell_volume                     38.999(2)
_exptl_crystal_density_diffrn    3.95
_refine_ls_R_factor_all          0.08
_cod_data_source_file            Ni(OH)2.cif
_cod_data_source_block           169978-ICSD
_cod_original_cell_volume        39.
_cod_original_formula_sum        'H2 Ni1 O2'
_cod_database_code               1548811