LMucko/crystallography-open-database huggingface dataset:
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_1548825
_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 (C O3)'
_chemical_formula_sum            'C Co O3'
_chemical_name_mineral           Sphaerocobaltite
_chemical_name_structure_type    Calcite-CaCO3(hR10)
_chemical_name_systematic        'Cobalt carbonate'
_space_group_IT_number           167
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_date             1986-12-03
_audit_update_record             1999-01-19
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   4.6618(5)
_cell_length_b                   4.6618(5)
_cell_length_c                   14.963(2)
_cell_volume                     281.62(6)
_exptl_crystal_density_diffrn    4.21
_refine_ls_R_factor_all          0.04
_cod_data_source_file            CoCO3.cif
_cod_data_source_block           61066-ICSD
_cod_original_cell_volume        281.62
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_original_formula_sum        'C1 Co1 O3'
_cod_related_same_structure_entry_code 9007713
_cod_database_code               1548825
chemical_formula_moiety C14 H15 N O6
Owczarzak, A.,Kubicki, M.; To be published  () –; doi:

data_3000172
_publ_section_title
;
 chemical_formula_moiety C14 H15 N O6
;
_journal_name_full               'To be published'
_chemical_formula_sum            'C14 H15 N O6'
_chemical_name_common
'Complex of trigonelline hydrate with p-hydroxybenzoic acid'
_chemical_name_systematic        TRGxHBAxH2O
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 102.3460(10)
_cell_angle_gamma                90.
_cell_length_a                   14.2084(2)
_cell_length_b                   6.63080(10)
_cell_length_c                   14.5338(2)
_cell_measurement_temperature    100(1)
_cell_volume                     1337.61(3)
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_gt          0.0415
_refine_ls_wR_factor_ref         0.0470
_cod_database_code               3000172
_cod_hold_until_date             2018-07-08
Owczarzak, A. Kubicki, M.; To be published  () –; doi:

data_3000173
_journal_name_full               'To be published'
_chemical_formula_sum            'C15 H21 N O5'
_chemical_name_common            ' MPBxHBA'
_chemical_name_systematic
'Complex of N-methyl piperidine betaine with p-hydroxybenzoic acid'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.277(2)
_cell_angle_beta                 95.580(2)
_cell_angle_gamma                99.312(2)
_cell_length_a                   6.05110(10)
_cell_length_b                   10.5600(2)
_cell_length_c                   11.9819(2)
_cell_measurement_temperature    100(1)
_cell_volume                     703.80(2)
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0592
_cod_database_code               3000173
_cod_hold_until_date             2018-07-08
Systematic dimensional reduction of the layered β-FeSe structure by solvothermal synthesis.
Stahl, J.; Shlaen, E.; Singer, H.; Johrendt, D.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 3264–3271; doi:10.1039/c8dt00025e

data_7045582
_publ_section_title
;
 Systematic dimensional reduction of the layered \b-FeSe structure by
 solvothermal synthesis.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3264
_journal_page_last               3271
_journal_paper_doi               10.1039/c8dt00025e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_structural     Fe0.85Se(C2H8N2)0.3
_chemical_formula_sum            'C0.6 H2.4 Fe0.85 N0.6 Se'
_chemical_formula_weight         144.46
_chemical_name_systematic        Fe0.85Se(C2H8N2)0.3
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_update_record
;
2017-08-01 deposited with the CCDC.
2018-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.34(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9037(5)
_cell_length_b                   21.528(2)
_cell_length_c                   3.8585(6)
_cell_measurement_temperature    293
_cell_volume                     324.18(7)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'STOE STADI P'
_diffrn_radiation_monochromator  'Ge111 monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_pd_proc_ls_prof_R_factor        3.239
_pd_proc_ls_prof_wR_expected     3.890
_pd_proc_ls_prof_wR_factor       4.294
_refine_ls_goodness_of_fit_all   1.104
_cod_data_source_file            c8dt00025e2.cif
_cod_data_source_block           FeSe-en
_cod_depositor_comments
'Adding full bibliography for 7045582--7045584.cif.'
_cod_original_cell_volume        324.17(8)
_cod_original_sg_symbol_H-M      C12/c1
_cod_original_formula_sum        'Fe0.85 Se C0.6 H2.4 N0.6'
_cod_database_code               7045582
_shelx_f_squared_multiplier      1
Composition, structures, and thermal behavior of nickel-containing minerals in the lizardite-nepouite series
Brindley, G. W.; Wan, H. M.; American Mineralogist 60 (1975) 863–871; doi:

data_1548974
_publ_section_title
;
 Composition, structures, and thermal behavior of nickel-containing
 minerals in the lizardite-nepouite series
;
_journal_coden_ASTM              AMMIAY
_journal_name_full               'American Mineralogist'
_journal_page_first              863
_journal_page_last               871
_journal_volume                  60
_journal_year                    1975
_chemical_formula_structural     '(Ni.92 Mg.08)3 (Si2 O5 (O H)4)'
_chemical_formula_sum            'H4 Mg0.24 Ni2.76 O9 Si2'
_chemical_name_mineral           Nepouite
_space_group_IT_number           8
_symmetry_Int_Tables_number      8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   5.29(2)
_cell_length_b                   9.17(3)
_cell_length_c                   7.26(2)
_cell_volume                     352(2)
_cod_data_source_file            Ni3Si2O50H4_Cm_Brindley_DC295.cif
_cod_data_source_block           chateigner
_cod_original_cell_volume        352.18
_cod_database_code               1548974
Nickel minerals from Barberton, South Africa: III. Willemseite, a nickel-rich talc
Gruner, J. W.; Zeitschrift fur Kristallographie 88 (1934) 412–419; doi:

data_8104532
_publ_section_title
;
 Nickel minerals from Barberton, South Africa: III. Willemseite, a
 nickel-rich talc
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              412
_journal_page_last               419
_journal_volume                  88
_journal_year                    1934
_chemical_formula_structural     (Ni2.1Mg0.8Fe0.1)(Si4O10)(OH)2
_chemical_formula_sum            'Fe0.1 H2 Mg0.8 Ni2.1 O12 Si4'
_chemical_name_mineral           Willemseite
_space_group_IT_number           15
_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.
_cell_angle_beta                 99.96
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.316
_cell_length_b                   9.148
_cell_length_c                   18.994
_cell_volume                     909.772
_cod_data_source_file            Ni3Si4O10OH2_C2_c_Gruner_DC296.cif
_cod_data_source_block           chateigner
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07
;
_cod_original_formula_sum        'H2 Fe0.1 Mg0.8 Ni2.1 O12 Si4'
_cod_database_code               8104532
On the Structure of Superbasic (MgO)n sites solvated in a Faujasite Zeolite
Jenny G. Vitillo; Torstein Fjermestad; Maddalena D Amore; Marco Milanesio; Luca Palin; Gabriele Ricchiardi; Silvia Bordiga; Physical Chemistry Chemical Physics 27 (2018) 18503–; doi:10.1039/c8cp01788c

data_3000174
_publ_section_title
;
 On the Structure of Superbasic (MgO)n sites solvated in a Faujasite
 Zeolite
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              18503
_journal_paper_doi               10.1039/c8cp01788c
_journal_volume                  27
_journal_year                    2018
_chemical_formula_sum            'Al4.8 Na0.7 O24 Si7.2'
_chemical_formula_weight         737
_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_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   24.4901(4)
_cell_length_b                   24.4901(4)
_cell_length_c                   24.4901(4)
_cell_volume                     14688.3(4)
_exptl_crystal_density_meas      1.333
_cod_data_source_file            HY_COD.cif
_cod_data_source_block           publication_text
_cod_depositor_comments
'Releasing structure 3000174 into public domain as published material.'
_cod_original_cell_volume        14688.3(7)
_cod_original_sg_symbol_H-M      Fd-3mZ
_cod_original_formula_sum        'Na0.7 Al4.8 Si7.2 O24'
_cod_database_code               3000174
On the Structure of Superbasic (MgO)n sites solvated in a Faujasite Zeolite
Jenny G. Vitillo; Torstein Fjermestad; Maddalena D Amore; Marco Milanesio; Luca Palin; Gabriele Ricchiardi; Silvia Bordiga; Physical Chemistry Chemical Physics 27 (2018) 18503–; doi:10.1039/c8cp01788c

data_3000175
_publ_section_title
;
 On the Structure of Superbasic (MgO)n sites solvated in a Faujasite
 Zeolite
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              18503
_journal_paper_doi               10.1039/c8cp01788c
_journal_volume                  27
_journal_year                    2018
_chemical_formula_sum            'Al4.8 Mg0.45 O25.1 Si7.2'
_chemical_formula_weight         744,25
_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_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   24.4379(4)
_cell_length_b                   24.4379(4)
_cell_length_c                   24.4379(4)
_cell_volume                     14594.6(4)
_exptl_crystal_density_meas      1.355
_cod_data_source_file            MgOHY_COD.cif
_cod_data_source_block           publication_text
_cod_depositor_comments
'Releasing structure 3000175 into public domain as published material.'
_cod_original_cell_volume        14594.6(8)
_cod_original_sg_symbol_H-M      Fd-3m:2
_cod_original_formula_sum        'Mg0.45 O1.1 Al4.8 Si7.2 O24'
_cod_database_code               3000175
A new polymorph of lithium manganese(ii) pyrophosphate β-Li2MnP2O7
Nishimura, Shin-ichi; Natsui, Ryuichi; Yamada, Atsuo; Dalton Trans. 43 (2014) 1502–; doi:10.1039/C3DT52347K

data_7045768
_publ_section_title
;
 A new polymorph of lithium manganese(ii) pyrophosphate \b-Li2MnP2O7
;
_journal_issue                   4
_journal_name_full               'Dalton Trans.'
_journal_page_first              1502
_journal_paper_doi               10.1039/C3DT52347K
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'Li2 Mn O7 P2'
_chemical_formula_weight         242.76
_chemical_name_mineral           ?beta-Li2MnP2O7?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.8283(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.25232(23)
_cell_length_b                   12.95345(37)
_cell_length_c                   4.98192(14)
_cell_measurement_temperature    295
_cell_volume                     531.90(3)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    3.0315(3)
_cod_data_source_file            L2MP2_450P21n.CIF
_cod_data_source_block           beta-Li2MnP2O7
_cod_original_cell_volume        531.899(26)
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'Li2 Mn1 P2 O7'
_cod_database_code               7045768
Crystal structures of Zn2GeO4 cubic/tetragonal spinel and Zn2SiO4 modified spinel phases
Kanzaki, M.; Journal of Mineralogical and Petrological Sciences 113 (2018) 41–46; doi:

data_1549039
_publ_section_title
;
 Crystal structures of Zn2GeO4 cubic/tetragonal spinel and Zn2SiO4
 modified spinel phases
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              41
_journal_page_last               46
_journal_volume                  113
_journal_year                    2018
_chemical_formula_sum            'O4 Si Zn2'
_chemical_name_common            'Zn2SiO4 modified spinel'
_chemical_name_mineral           'Zn2SiO4 wadsleyite phase'
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.73982(6)
_cell_length_b                   11.50723(13)
_cell_length_c                   8.39608(9)
_cell_volume                     554.556(10)
_cod_data_source_file            Zn2SiO4-V.cif
_cod_data_source_block           Zn2SiO4_modified_spinel
_cod_depositor_comments          'Journal title was wrong, and corrected.'
_cod_original_formula_sum        'Zn2 Si O4'
_cod_database_code               1549039
Crystal structures of Zn2GeO4 cubic/tetragonal spinel and Zn2SiO4 modified spinel phases
Kanzaki, M.; Journal of Mineralogical and Petrological Sciences 113 (2018) 41–46; doi:

data_1549040
_publ_section_title
;
 Crystal structures of Zn2GeO4 cubic/tetragonal spinel and Zn2SiO4
 modified spinel phases
;
_journal_name_full
'Journal of Mineralogical and Petrological  Sciences'
_journal_page_first              41
_journal_page_last               46
_journal_volume                  113
_journal_year                    2018
_chemical_formula_sum            'Ge O4 Zn2'
_chemical_name_common            'Zn2GeO4 cubic spinel'
_chemical_name_mineral           'Zn2GeO4 cubic spinel'
_space_group_IT_number           227
_space_group_name_Hall           'F 4d 2 3 -1d'
_space_group_name_H-M_alt        'F d -3 m :1'
_symmetry_space_group_name_Hall  'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M   'F d -3 m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.35436(7)
_cell_length_b                   8.35436(7)
_cell_length_c                   8.35436(7)
_cell_volume                     583.095(8)
_cod_data_source_file            Zn2GeO4-cubic_spinel.cif
_cod_data_source_block           Zn2GeO4_cubic_spinel
_cod_depositor_comments          'Journal title was wrong, and corrected.'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Zn2 Ge O4'
_cod_database_code               1549040
Crystal structures of Zn2GeO4 cubic/tetragonal spinel and Zn2SiO4 modified spinel phases
Kanzaki, M.; Journal of Mineralogical and Petrological Sciences 113 (2018) 41–46; doi:

data_1549041
_publ_section_title
;
 Crystal structures of Zn2GeO4 cubic/tetragonal spinel and Zn2SiO4
 modified spinel phases
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              41
_journal_page_last               46
_journal_volume                  113
_journal_year                    2018
_chemical_formula_sum            'Ge O4 Zn2'
_chemical_name_common            'Zn2GeO4 tetragonal spinel'
_chemical_name_mineral           'Zn2GeO4 tetragonal spinel'
_space_group_IT_number           95
_space_group_name_Hall           'P 4cw 2c'
_space_group_name_H-M_alt        'P 43 2 2'
_symmetry_space_group_name_Hall  'P 4cw 2c'
_symmetry_space_group_name_H-M   'P 43 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.93787(2)
_cell_length_b                   5.93787(2)
_cell_length_c                   8.25629(4)
_cell_volume                     291.103(2)
_cod_data_source_file            Zn2GeO4-tetra_spinel.cif
_cod_data_source_block           Zn2GeO4_tetragonal_spinel
_cod_depositor_comments          'Journal title was wrong, and corrected.'
_cod_original_formula_sum        'Zn2 Ge O4'
_cod_database_code               1549041
Strong negative thermal expansion in the hexagonal polymorph of ScF3
Kasatkin, Igor A.; Gulina, Larisa B.; Platonova, Natalia V.; Tolstoy, Valeri P.; Murin, Igor V.; CrystEngComm 20 (2018) 2768–; doi:10.1039/C8CE00257F

data_7230297
_publ_section_title
;
 Strong negative thermal expansion in the hexagonal polymorph of ScF3
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              2768
_journal_paper_doi               10.1039/C8CE00257F
_journal_volume                  20
_journal_year                    2018
_chemical_formula_structural     'Sc F3'
_chemical_formula_sum            'F3 Sc'
_chemical_formula_weight         101.96
_chemical_name_systematic        'Scandium Fluoride'
_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_Int_Tables_number      191
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.81632(4)
_cell_length_b                   7.81632(4)
_cell_length_c                   4.01147(3)
_cell_measurement_temperature    305
_cell_volume                     212.246(2)
_diffrn_ambient_temperature      305
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_description       powder
_refine_ls_R_factor_all          0.098
_cod_data_source_file            c8ce00257f1.cif
_cod_data_source_block           ScF3-hex-P6/mmm
_cod_depositor_comments
'Adding full bibliography for 7230297--7230298.cif.'
_cod_original_formula_sum        'F3 Sc1'
_cod_database_code               7230297
Strong negative thermal expansion in the hexagonal polymorph of ScF3
Kasatkin, Igor A.; Gulina, Larisa B.; Platonova, Natalia V.; Tolstoy, Valeri P.; Murin, Igor V.; CrystEngComm 20 (2018) 2768–; doi:10.1039/C8CE00257F

data_7230298
_publ_section_title
;
 Strong negative thermal expansion in the hexagonal polymorph of ScF3
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              2768
_journal_paper_doi               10.1039/C8CE00257F
_journal_volume                  20
_journal_year                    2018
_chemical_formula_structural     'Sc F3'
_chemical_formula_sum            'F3 Sc'
_chemical_formula_weight         101.96
_chemical_name_systematic        'Scandium Fluoride'
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   7.81630(4)
_cell_length_b                   7.81630(4)
_cell_length_c                   8.02294(5)
_cell_measurement_temperature    305
_cell_volume                     424.489(4)
_diffrn_ambient_temperature      305
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_description       powder
_refine_ls_R_factor_all          0.094
_cod_data_source_file            c8ce00257f1.cif
_cod_data_source_block           ScF3-hex-P63/mmc-modulated-structure
_cod_depositor_comments
'Adding full bibliography for 7230297--7230298.cif.'
_cod_original_cell_volume        424.490(5)
_cod_original_formula_sum        'F3 Sc1'
_cod_database_code               7230298
Structural considerations on the mechanism of the shock-induced zircon-scheelite transition in ZrSiO4
Kusaba, K.; Yagi, T.; Kikuchi, M.; Syono, Y.; Journal of Physics and Chemistry of Solids 47 (1986) 675–679; doi:

data_1549090
_publ_section_title
;
 Structural considerations on the mechanism of the shock-induced
 zircon-scheelite transition in ZrSiO4
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              675
_journal_page_last               679
_journal_volume                  47
_journal_year                    1986
_chemical_formula_sum            'O4 Si Zr'
_chemical_name_common            'ZrSiO4 scheelite structure'
_chemical_name_mineral           reidite
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  'I 4bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.734
_cell_length_b                   4.734
_cell_length_c                   10.51
_cell_volume                     235.537
_cod_data_source_file            ZrSiO4-reidite-Kusaba.cif
_cod_data_source_block           reidite
_cod_original_formula_sum        'Zr Si O4'
_cod_database_code               1549090