LMucko/crystallography-open-database huggingface dataset:
The proton conduction behavior of two 1D open-framework metal phosphates with similar crystal structures and different hydrogen bond networks
Zhang, Kai-ming; Ji, Min-fang; Zhou, Xue-Yi; Xuan, Fang; Duan, Bo-yuan; Yuan, Yuan; Liu, Guang-xiang; Duan, Hai-bao; Zhao, Hai-rong; RSC Advances 13 (2023) 12703–12711; doi:10.1039/D3RA01130E

data_7246795
_publ_section_title
;
 The proton conduction behavior of two 1D open-framework metal phosphates
 with similar crystal structures and different hydrogen bond networks
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              12703
_journal_page_last               12711
_journal_paper_doi               10.1039/D3RA01130E
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'Mg24 Tm5'
_chemical_name_systematic        'Thulium Magnesium (5/24)'
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      217
_symmetry_space_group_name_H-M   'I -4 3 m'
_audit_update_record
;
2018-02-27 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.215
_cell_length_b                   11.215
_cell_length_c                   11.215
_cell_volume                     1410.580
_cod_data_source_file            d3ra01130e2.cif
_cod_data_source_block           151538-ICSD
_cod_original_cell_volume        1410.58
_cod_database_code               7246795
Rakovský, Erik; Hrobárik, Peter; Nociarová, Jela; To be published  () –; doi:

data_3000443
_journal_name_full               'To be published'
_chemical_formula_sum            'C12 H13 N O6 S'
_chemical_name_systematic
'3-(benzo[d]thiazol-2-yl)-3-hydroxypentanedioic acid monohydrate'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.4693(3)
_cell_length_b                   9.8962(2)
_cell_length_c                   25.0515(7)
_cell_measurement_temperature    100.00
_cell_volume                     2595.49(12)
_diffrn_ambient_temperature      100.00
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_refine_ls_goodness_of_fit_ref   1.0800
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0583
_cod_database_code               3000443
_cod_hold_until_date             2024-04-25
Rakovský, Erik; Hrobárik, Peter; Nociarová, Jela; To be published  () –; doi:

data_3000444
_journal_name_full               'To be published'
_chemical_formula_sum            'C12 H13 N O6 S'
_chemical_name_systematic
'3-(benzo[d]thiazol-2-yl)-3-hydroxypentanedioic acid monohydrate'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.4693(3)
_cell_length_b                   9.8962(2)
_cell_length_c                   25.0515(7)
_cell_measurement_temperature    100
_cell_volume                     2595.49(12)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_refine_ls_goodness_of_fit_ref   1.0564
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0808
_cod_database_code               3000444
_cod_hold_until_date             2023-10-25
Polymorphism in A3MF6 (A = Rb, Cs; M = Al, Ga) Grown using Mixed Halide Fluxes
Morrison, Gregory; Masachchi, Lakshani W.; Tisdale, Hunter B.; Chang, Tieyan; Jones, Virginia G.; Zamorano, K. Pilar; Breton, Logan S.; Smith, Mark D.; Chen, Yu-Sheng; Zur Loye, Hans-Conrad; Dalton Transactions  (2023) –; doi:10.1039/D3DT00352C

data_7713194
_publ_section_title
;
 Polymorphism in A3MF6 (A = Rb, Cs; M = Al, Ga) Grown using Mixed Halide
 Fluxes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00352C
_journal_year                    2023
_chemical_formula_structural     'Rb3 Ga F6'
_chemical_formula_sum            'F6 Ga Rb3'
_chemical_formula_weight         440.117
_chemical_name_common            Rb3GaF6
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_audit_update_record
;
2022-07-28 deposited with the CCDC.	2023-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            80
_cell_length_a                   19.7947(4)
_cell_length_b                   19.7947(4)
_cell_length_c                   35.7471(8)
_cell_volume                     14006.8(5)
_cod_data_source_file            d3dt00352c2.cif
_cod_data_source_block           Rb3GaF6
_cod_original_cell_volume        14006.7(5)
_cod_original_sg_symbol_H-M      'I 41/a Z'
_cod_original_formula_sum        'F6 Ga1 Rb3'
_cod_database_code               7713194
_rigaku_reference_intensity_ratio 4.79
Polymorphism in A3MF6 (A = Rb, Cs; M = Al, Ga) Grown using Mixed Halide Fluxes
Morrison, Gregory; Masachchi, Lakshani W.; Tisdale, Hunter B.; Chang, Tieyan; Jones, Virginia G.; Zamorano, K. Pilar; Breton, Logan S.; Smith, Mark D.; Chen, Yu-Sheng; Zur Loye, Hans-Conrad; Dalton Transactions  (2023) –; doi:10.1039/D3DT00352C

data_7713195
_publ_section_title
;
 Polymorphism in A3MF6 (A = Rb, Cs; M = Al, Ga) Grown using Mixed Halide
 Fluxes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00352C
_journal_year                    2023
_chemical_formula_structural     'Al Cs3 F6'
_chemical_formula_sum            'Al Cs3 F6'
_chemical_formula_weight         539.688
_chemical_name_common            Fm-3m
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_audit_update_record
;
2023-05-17 deposited with the CCDC.	2023-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3232(2)
_cell_length_b                   9.3232(2)
_cell_length_c                   9.3232(2)
_cell_volume                     810.39(3)
_cod_data_source_file            d3dt00352c2.cif
_cod_data_source_block           Cs3AlF6_HT_CCDC1
_cod_original_cell_volume        810.40(4)
_cod_database_code               7713195
_rigaku_reference_intensity_ratio 10.05
Polymorphism in A3MF6 (A = Rb, Cs; M = Al, Ga) Grown using Mixed Halide Fluxes
Morrison, Gregory; Masachchi, Lakshani W.; Tisdale, Hunter B.; Chang, Tieyan; Jones, Virginia G.; Zamorano, K. Pilar; Breton, Logan S.; Smith, Mark D.; Chen, Yu-Sheng; Zur Loye, Hans-Conrad; Dalton Transactions  (2023) –; doi:10.1039/D3DT00352C

data_7713196
_publ_section_title
;
 Polymorphism in A3MF6 (A = Rb, Cs; M = Al, Ga) Grown using Mixed Halide
 Fluxes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00352C
_journal_year                    2023
_chemical_formula_structural     'Ga Cs3 F6'
_chemical_formula_sum            'Cs3 F6 Ga'
_chemical_formula_weight         582.43
_chemical_name_common            Fm-3m
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_audit_update_record
;
2023-05-17 deposited with the CCDC.	2023-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4478(3)
_cell_length_b                   9.4478(3)
_cell_length_c                   9.4478(3)
_cell_volume                     843.32(5)
_cod_data_source_file            d3dt00352c2.cif
_cod_data_source_block           Cs3GaF6_HT
_cod_original_formula_sum        'Ga Cs3 F6'
_cod_database_code               7713196
_rigaku_reference_intensity_ratio 11.01
?
Nikiforov, Ivan V.; Iliina, Ekaterina V.; Lazoryak, Bogdan I.; Aksenov, Sergey M.; Deyneko, Dina V.; To be published in The Journal of Rare Earths  () –; doi:

data_3000445
_publ_section_title
;
 ?
;
_journal_name_full
'To be published in The Journal of Rare Earths '
_chemical_formula_sum            'Ca8 Cu Dy O28 P7'
_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_length_a                   10.3608(2)
_cell_length_b                   10.3608(2)
_cell_length_c                   37.1316(8)
_cell_measurement_temperature    293
_cell_volume                     3451.92(12)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'X-ray Cu K\a'
_diffrn_radiation_wavelength     1.54051
_cod_database_code               3000445
_cod_hold_until_date             2023-11-11
?
Nikiforov, Ivan V.; Iliina, Ekaterina V.; Lazoryak, Bogdan I.; Aksenov, Sergey M.; Deyneko, Dina V.; To be published in The Journal of Rare Earths  () –; doi:

data_3000446
_publ_section_title
;
 ?
;
_journal_name_full
'To be published in The Journal of Rare Earths '
_chemical_formula_sum            'Ca8 Cu Er O28 P7'
_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_length_a                   10.3540(4)
_cell_length_b                   10.3540(4)
_cell_length_c                   37.1028(19)
_cell_measurement_temperature    293
_cell_volume                     3444.7(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'X-ray Cu K\a'
_diffrn_radiation_wavelength     1.54051
_refine_ls_goodness_of_fit_all   6.33
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.1160
_refine_ls_wR_factor_all         0.1663
_refine_ls_wR_factor_gt          0.1662
_cod_database_code               3000446
_cod_hold_until_date             2023-11-11
?
Nikiforov, Ivan V.; Iliina, Ekaterina V.; Lazoryak, Bogdan I.; Aksenov, Sergey M.; Deyneko, Dina V.; To be published in The Journal of Rare Earths  () –; doi:

data_3000447
_publ_section_title
;
 ?
;
_journal_name_full
'To be published in The Journal of Rare Earths '
_chemical_formula_sum            'Ca8 Cu Eu O28 P7'
_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_length_a                   10.3496(5)
_cell_length_b                   10.3496(5)
_cell_length_c                   37.091(2)
_cell_measurement_temperature    293
_cell_volume                     3440.7(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'X-ray Cu K\a'
_diffrn_radiation_wavelength     1.54051
_refine_ls_goodness_of_fit_all   5.72
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.1150
_refine_ls_wR_factor_all         0.1289
_refine_ls_wR_factor_gt          0.1288
_cod_database_code               3000447
_cod_hold_until_date             2023-11-11
?
Nikiforov, Ivan V.; Iliina, Ekaterina V.; Lazoryak, Bogdan I.; Aksenov, Sergey M.; Deyneko, Dina V.; To be published in The Journal of Rare Earths  () –; doi:

data_3000448
_publ_section_title
;
 ?
;
_journal_name_full
'To be published in The Journal of Rare Earths '
_chemical_formula_sum            'Ca8 Cu Ho O28 P7'
_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_length_a                   10.3449(4)
_cell_length_b                   10.3449(4)
_cell_length_c                   37.0818(17)
_cell_measurement_temperature    293
_cell_volume                     3436.7(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'X-ray Cu K\a'
_diffrn_radiation_wavelength     1.54051
_refine_ls_goodness_of_fit_all   5.96
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0856
_refine_ls_wR_factor_all         0.1090
_refine_ls_wR_factor_gt          0.1088
_cod_database_code               3000448
_cod_hold_until_date             2023-11-11
?
Nikiforov, Ivan V.; Iliina, Ekaterina V.; Lazoryak, Bogdan I.; Aksenov, Sergey M.; Deyneko, Dina V.; To be published in The Journal of Rare Earths  () –; doi:

data_3000449
_publ_section_title
;
 ?
;
_journal_name_full
'To be published in The Journal of Rare Earths '
_chemical_formula_sum            'Ca8 Cu O28 P7 Tb'
_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_length_a                   10.3600(4)
_cell_length_b                   10.3600(4)
_cell_length_c                   37.1329(16)
_cell_measurement_temperature    293
_cell_volume                     3451.5(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'X-ray Cu K\a'
_diffrn_radiation_wavelength     1.54051
_refine_ls_goodness_of_fit_all   4.53
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.1093
_refine_ls_wR_factor_all         0.1255
_refine_ls_wR_factor_gt          0.1252
_cod_database_code               3000449
_cod_hold_until_date             2023-11-11
Oxyyttrobetafite-(Y), Y2Ti2O6O, a new mineral of the pyrochlore supergroup in a pegmatite from Souri Valley, Komono, Mie Prefecture Japan
Nishio-Hamae, D.; Momma, K.; Ohnishi, M.; Inaba, S.; Journal of Mineralogical and Petrological Sciences  (2022) 1–6; doi:10.2465/jmps.220728

data_1569287
_publ_section_title
;
 Oxyyttrobetafite-(Y), Y2Ti2O6O, a new mineral of the pyrochlore
 supergroup in a pegmatite from Souri Valley, Komono, Mie Prefecture Japan
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.2465/jmps.220728
_journal_volume                  117:013
_journal_year                    2022
_chemical_formula_sum            'O7 Ti2 Y2'
_chemical_name_common            Y2Ti2O6O
_chemical_name_mineral           oxyyttrobetafite-(Y)
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            8
_cell_length_a                   10.11090(10)
_cell_length_b                   10.11090(10)
_cell_length_c                   10.11090(10)
_cell_volume                     1033.640(18)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      293
_cod_data_source_file            Y2Ti2O6O.cif
_cod_data_source_block           Y2Ti2O6O
_cod_original_cell_volume        1033.640305
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Y2 Ti2 O7'
_cod_database_code               1569287
Synthesis, structure and properties of coordination complexes of tin(ii) phthalocyanine and naphthalocyanine with transition metal fragments
Faraonov, Maxim A.; Yudanova, Evgeniya I.; Kuzmin, Alexey V.; Khasanov, Salavat S.; Troyanov, Sergey I.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Konarev, Dmitri V.; CrystEngComm 25 (2023) 4620–4637; doi:10.1039/D3CE00564J

data_7247026
_publ_section_title
;
 Synthesis, structure and properties of coordination complexes of tin(ii)
 phthalocyanine and naphthalocyanine with transition metal fragments
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4620
_journal_page_last               4637
_journal_paper_doi               10.1039/D3CE00564J
_journal_volume                  25
_journal_year                    2023
_chemical_formula_structural     'Cs0.82 Fe1.62 Se2'
_chemical_formula_sum            'Cs0.82 Fe1.62 Se2'
_chemical_name_common            'Cesium iron selenide (0.82/1.62/2)'
_chemical_name_structure_type    ThCr2Si2#BaZn2P2
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_audit_creation_date             2023-02-01
_audit_update_record
;
2023-06-26 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   3.9472(2)
_cell_length_b                   3.9472(2)
_cell_length_c                   15.2401(1)
_cell_volume                     237.447(17)
_diffrn_ambient_temperature      30.
_exptl_crystal_density_diffrn    5.
_cod_data_source_file            d3ce00564j2.cif
_cod_data_source_block           117419
_cod_depositor_comments
'Adding full bibliography for 7247026--7247038.cif.'
_cod_original_cell_volume        237.45
_cod_database_code               7247026
Symmetry-mode analysis for local structure investigations using pair distribution function data
Hamilton, Parker K.; Moya, Jaime M.; Hallas, Alannah M.; Morosan, E.; Baral, Raju; Frandsen, Benjamin A.; Journal of Applied Crystallography 56 (2023) –; doi:10.1107/S1600576723005794

data_2300704
_publ_section_title
;
 Symmetry-mode analysis for local structure investigations using pair
 distribution function data
;
_journal_issue                   4
_journal_name_full               'Journal of Applied Crystallography'
_journal_paper_doi               10.1107/S1600576723005794
_journal_volume                  56
_journal_year                    2023
_chemical_formula_structural     'Mn Te'
_chemical_formula_sum            'Mn Te'
_chemical_formula_weight         182.5
_chemical_name_structure_type    NiAs,hP4,194
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_audit_creation_date             2019-03-25
_audit_creation_method
;
Pearson's Crystal Data browser
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   4.193
_cell_length_b                   4.193
_cell_length_c                   6.752
_cell_measurement_radiation      neutrons
_cell_measurement_temperature    300
_cell_measurement_wavelength     1.242
_cell_volume                     102.805
_computing_structure_solution    'starting values from the literature'
_diffrn_ambient_temperature      300
_diffrn_measurement_device       'automatic diffractometer'
_diffrn_measurement_device_type
'India, Trombay-Mumbai, Bhabha Atomic Research Centre BARC, DHRUVA reactor'
_diffrn_radiation_type           neutrons
_diffrn_radiation_wavelength     1.242
_diffrn_reflns_theta_max         48
_diffrn_reflns_theta_min         4
_exptl_crystal_density_diffrn    5.90
_pd_proc_2theta_range_max        96
_pd_proc_2theta_range_min        8
_pd_proc_wavelength              1.242
_refine_ls_R_I_factor            0.147
_cod_data_source_file            hexMnTe.cif
_cod_data_source_block           1030815
_cod_original_cell_volume        102.8
_cod_database_code               2300704
_pd_proc_ls_proof_r_factor       0.0580
_pd_proc_ls_proof_wr_factor      0.0733
Facile band gap tuning in graphene brucite heterojunctions
Gianfranco Ulian; Giovanni Valdrè; Scientific Reports 13 (2023) 23090–; doi:

data_3000452
_publ_section_title
;
 Facile band gap tuning in graphene brucite heterojunctions
;
_journal_name_full               'Scientific Reports'
_journal_page_first              23090
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C2 H2 Mg O2'
_chemical_formula_weight         82.343
_chemical_name_common            'Brucite Graphene heterojunction'
_space_group_IT_number           156
_space_group_name_Hall           'P 3 -2"'
_space_group_name_H-M_alt        'P 3 m 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            1
_cell_length_a                   2.711700
_cell_length_b                   2.711700
_cell_length_c                   28.776899
_cell_measurement_pressure       0
_cell_measurement_temperature    0
_cell_volume                     183.256
_computing_structure_refinement  QuantumATK
_computing_structure_solution    QuantumATK
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      0
_exptl_crystal_density_diffrn    0
_journal_article_reference       23090
_cod_data_source_file            HJ_BG_data.cif
_cod_data_source_block           BG_ab
_cod_depositor_comments
'Releasing structure 3000452 into public domain as published material.'
_cod_original_cell_volume        183.255872
_cod_original_formula_sum        'Mg O2 H2 C2'
_cod_database_code               3000452
Facile band gap tuning in graphene brucite heterojunctions
Gianfranco Ulian; Giovanni Valdrè; Scientific Reports 13 (2023) 23090–; doi:

data_3000453
_publ_section_title
;
 Facile band gap tuning in graphene brucite heterojunctions
;
_journal_name_full               'Scientific Reports'
_journal_page_first              23090
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C2 H2 Mg O2'
_chemical_formula_weight         82.343
_chemical_name_common            'Brucite Graphene heterojunction'
_space_group_IT_number           156
_space_group_name_Hall           'P 3 -2"'
_space_group_name_H-M_alt        'P 3 m 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            1
_cell_length_a                   2.711330
_cell_length_b                   2.711330
_cell_length_c                   28.511200
_cell_measurement_pressure       0
_cell_measurement_temperature    0
_cell_volume                     181.514
_computing_structure_refinement  QuantumATK
_computing_structure_solution    QuantumATK
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      0
_exptl_crystal_density_diffrn    0
_cod_data_source_file            HJ_BG_data.cif
_cod_data_source_block           BG_ac
_cod_depositor_comments
'Releasing structure 3000453 into public domain as published material.'
_cod_original_cell_volume        181.514309
_cod_original_formula_sum        'Mg O2 H2 C2'
_cod_database_code               3000453