LMucko/crystallography-open-database huggingface dataset:
Atomistic simulation of Fe-C austenite
Oila, Adrian; Bull, Steve; Computational Materials Science 45 (2009) 235–239; doi:10.1016/j.commatsci.2008.09.013

data_1543667
_publ_contact_author
;
 Adrian Oila
 Newcastle University
 Newcastle upon Tyne
 NE17RU
 United Kingdom
;
_publ_contact_author_email       Adrian.Oila@newcastle.ac.uk
_publ_section_title
;
 Atomistic simulation of Fe-C austenite
;
_journal_issue                   2
_journal_name_full               'Computational Materials Science'
_journal_page_first              235
_journal_page_last               239
_journal_paper_doi               10.1016/j.commatsci.2008.09.013
_journal_volume                  45
_journal_year                    2009
_chemical_formula_analytical     'C9 Fe125'
_chemical_formula_iupac          'C9 Fe125'
_chemical_formula_moiety         'C9 Fe125'
_chemical_formula_structural     'C9 Fe125'
_chemical_formula_sum            'C9 Fe125'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   18.48730
_cell_length_b                   18.48730
_cell_length_c                   18.48730
_cell_volume                     6318.594
_exptl_crystal_density_diffrn    7.452471
_cod_data_source_file            Fe125C9.cif
_cod_data_source_block           global
_cod_original_cell_volume        6318.609362
_cod_database_code               1543667
Hazem A. Ghabbour; To be published in Molbank  () –; doi:

data_3000079
_journal_name_full               'To be published in Molbank'
_chemical_formula_sum            'C19 H21 F N2 O6'
_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                 104.274(3)
_cell_angle_gamma                90
_cell_length_a                   7.8630(5)
_cell_length_b                   20.0308(13)
_cell_length_c                   11.3987(8)
_cell_measurement_temperature    100(2)
_cell_volume                     1739.9(2)
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1243
_cod_database_code               3000079
_cod_hold_until_date             2017-06-16
Patyk-Kaźmierczak, E.; Warren, M.; Allan, D.; Katrusiak, A.;   () –; doi:

data_3000080
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   21.31(3)
_cell_length_b                   8.8927(17)
_cell_length_c                   6.4955(16)
_cell_measurement_temperature    295(2)
_cell_volume                     1231.0(19)
_diffrn_ambient_pressure         6630000
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68700
_cod_database_code               3000080
_cod_hold_until_date             2017-05-30
Patyk-Kaźmierczak, E.; Warren, M.; Allan, D.; Katrusiak, A.;   () –; doi:

data_3000081
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   21.08(3)
_cell_length_b                   8.7642(9)
_cell_length_c                   6.5119(8)
_cell_measurement_temperature    295(2)
_cell_volume                     1202.9(15)
_diffrn_ambient_pressure         8010000
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68700
_cod_database_code               3000081
_cod_hold_until_date             2017-05-30
Patyk-Kaźmierczak, E.; Warren, M.; Allan, D.; Katrusiak, A.;   () –; doi:

data_3000082
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   20.997(9)
_cell_length_b                   8.7066(5)
_cell_length_c                   6.5101(3)
_cell_measurement_temperature    295(2)
_cell_volume                     1190.1(5)
_diffrn_ambient_pressure         9200000
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68700
_cod_database_code               3000082
_cod_hold_until_date             2017-05-30
Patyk-Kaźmierczak, E.; Warren, M.; Allan, D.; Katrusiak, A.;   () –; doi:

data_3000083
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   20.939(14)
_cell_length_b                   8.6912(8)
_cell_length_c                   6.5058(6)
_cell_measurement_temperature    295(2)
_cell_volume                     1184.0(8)
_diffrn_ambient_pressure         9370000
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68700
_cod_database_code               3000083
_cod_hold_until_date             2017-05-30
Patyk-Kaźmierczak, E.; Warren, M.; Allan, D.; Katrusiak, A.;   () –; doi:

data_3000084
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   20.872(12)
_cell_length_b                   8.6714(7)
_cell_length_c                   6.4966(5)
_cell_measurement_temperature    295(2)
_cell_volume                     1175.8(7)
_diffrn_ambient_pressure         9540000
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68700
_cod_database_code               3000084
_cod_hold_until_date             2017-05-30
Patyk-Kaźmierczak, E.; Warren, M.; Allan, D.; Katrusiak, A.;   () –; doi:

data_3000085
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   20.808(12)
_cell_length_b                   8.6415(7)
_cell_length_c                   6.4750(5)
_cell_measurement_temperature    295(2)
_cell_volume                     1164.3(7)
_diffrn_ambient_pressure         10130000
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68700
_cod_database_code               3000085
_cod_hold_until_date             2017-05-30
Crystallographic, magnetic and electronic structures of a new layered ferromagnetic compound Cr2 Ge2 Te6
Carteaux, V.; Brunet, D.; Ouvrard, G.; Andre, G.; Journal of Physics: Condensed Matter 7 (1995) 69–87; doi:

data_1543733
_publ_section_title
;
 Crystallographic, magnetic and electronic structures of a new layered
 ferromagnetic compound Cr2 Ge2 Te6
;
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              69
_journal_page_last               87
_journal_volume                  7
_journal_year                    1995
_chemical_formula_structural     'Cr2 Ge2 Te6'
_chemical_formula_sum            'Cr2 Ge2 Te6'
_chemical_name_systematic        Phyllo-dichromiumhexatellurodigermanate
_space_group_IT_number           148
_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            3
_cell_length_a                   6.809(1)
_cell_length_b                   6.809(1)
_cell_length_c                   20.4439(30)
_cell_measurement_temperature    270.
_cell_volume                     820.8(2)
_cod_data_source_file            Cr2Ge2Te6_R_3H_DC288_.cif
_cod_data_source_block           chateigner
_cod_original_cell_volume        820.84
_cod_original_sg_symbol_H-M      'R -3 H'
_cod_database_code               1543733
Report on the sixth blind test of organic crystal structure prediction methods
Reilly, Anthony M.; Cooper, Richard I.; Adjiman, Claire S.; Bhattacharya, Saswata; Boese, A. Daniel; Brandenburg, Jan Gerit; Bygrave, Peter J.; Bylsma, Rita; Campbell, Josh E.; Car, Roberto; Case, David H.; Chadha, Renu; Cole, Jason C.; Cosburn, Katherine; Cuppen, Herma M.; Curtis, Farren; Day, Graeme M.; DiStasio Jr, Robert A.; Dzyabchenko, Alexander; van Eijck, Bouke P.; Elking, Dennis M.; van den Ende, Joost A.; Facelli, Julio C.; Ferraro, Marta B.; Fusti-Molnar, Laszlo; Gatsiou, Christina-Anna; Gee, Thomas S.; de Gelder, René; Ghiringhelli, Luca M.; Goto, Hitoshi; Grimme, Stefan; Guo, Rui; Hofmann, Detlef W. M.; Hoja, Johannes; Hylton, Rebecca K.; Iuzzolino, Luca; Jankiewicz, Wojciech; de Jong, Daniël T.; Kendrick, John; de Klerk, Niek J. J.; Ko, Hsin-Yu; Kuleshova, Liudmila N.; Li, Xiayue; Lohani, Sanjaya; Leusen, Frank J. J.; Lund, Albert M.; Lv, Jian; Ma, Yanming; Marom, Noa; Masunov, Artëm E.; McCabe, Patrick; McMahon, David P.; Meekes, Hugo; Metz, Michael P.; Misquitta, Alston J.; Mohamed, Sharmarke; Monserrat, Bartomeu; Needs, Richard J.; Neumann, Marcus A.; Nyman, Jonas; Obata, Shigeaki; Oberhofer, Harald; Oganov, Artem R.; Orendt, Anita M.; Pagola, Gabriel I.; Pantelides, Constantinos C.; Pickard, Chris J.; Podeszwa, Rafal; Price, Louise S.; Price, Sarah L.; Pulido, Angeles; Read, Murray G.; Reuter, Karsten; Schneider, Elia; Schober, Christoph; Shields, Gregory P.; Singh, Pawanpreet; Sugden, Isaac J.; Szalewicz, Krzysztof; Taylor, Christopher R.; Tkatchenko, Alexandre; Tuckerman, Mark E.; Vacarro, Francesca; Vasileiadis, Manolis; Vazquez-Mayagoitia, Alvaro; Vogt, Leslie; Wang, Yanchao; Watson, Rona E.; de Wijs, Gilles A.; Yang, Jack; Zhu, Qiang; Groom, Colin R.; Acta Crystallographica Section B 72 (2016) 439–459; doi:10.1107/S2052520616007447

data_2107937
_publ_section_title
;
 Report on the sixth blind test of organic crystal structure prediction
 methods
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              439
_journal_page_last               459
_journal_paper_doi               10.1107/S2052520616007447
_journal_volume                  72
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C8 N4 S3'
_chemical_formula_sum            'C8 N4 S3'
_chemical_formula_weight         248.30
_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'
_cell_angle_alpha                84.6340
_cell_angle_beta                 81.2480
_cell_angle_gamma                75.9230
_cell_formula_units_Z            2
_cell_length_a                   6.69470
_cell_length_b                   7.26020
_cell_length_c                   9.95230
_cell_volume                     462.934
_cod_data_source_file            XXII-2_Brandenburg_Grimme.cif
_cod_data_source_block           22_list2_bpandenburg_5_a1515
_cod_struct_determination_method theoretical
_cod_database_code               2107937
Report on the sixth blind test of organic crystal structure prediction methods
Reilly, Anthony M.; Cooper, Richard I.; Adjiman, Claire S.; Bhattacharya, Saswata; Boese, A. Daniel; Brandenburg, Jan Gerit; Bygrave, Peter J.; Bylsma, Rita; Campbell, Josh E.; Car, Roberto; Case, David H.; Chadha, Renu; Cole, Jason C.; Cosburn, Katherine; Cuppen, Herma M.; Curtis, Farren; Day, Graeme M.; DiStasio Jr, Robert A.; Dzyabchenko, Alexander; van Eijck, Bouke P.; Elking, Dennis M.; van den Ende, Joost A.; Facelli, Julio C.; Ferraro, Marta B.; Fusti-Molnar, Laszlo; Gatsiou, Christina-Anna; Gee, Thomas S.; de Gelder, René; Ghiringhelli, Luca M.; Goto, Hitoshi; Grimme, Stefan; Guo, Rui; Hofmann, Detlef W. M.; Hoja, Johannes; Hylton, Rebecca K.; Iuzzolino, Luca; Jankiewicz, Wojciech; de Jong, Daniël T.; Kendrick, John; de Klerk, Niek J. J.; Ko, Hsin-Yu; Kuleshova, Liudmila N.; Li, Xiayue; Lohani, Sanjaya; Leusen, Frank J. J.; Lund, Albert M.; Lv, Jian; Ma, Yanming; Marom, Noa; Masunov, Artëm E.; McCabe, Patrick; McMahon, David P.; Meekes, Hugo; Metz, Michael P.; Misquitta, Alston J.; Mohamed, Sharmarke; Monserrat, Bartomeu; Needs, Richard J.; Neumann, Marcus A.; Nyman, Jonas; Obata, Shigeaki; Oberhofer, Harald; Oganov, Artem R.; Orendt, Anita M.; Pagola, Gabriel I.; Pantelides, Constantinos C.; Pickard, Chris J.; Podeszwa, Rafal; Price, Louise S.; Price, Sarah L.; Pulido, Angeles; Read, Murray G.; Reuter, Karsten; Schneider, Elia; Schober, Christoph; Shields, Gregory P.; Singh, Pawanpreet; Sugden, Isaac J.; Szalewicz, Krzysztof; Taylor, Christopher R.; Tkatchenko, Alexandre; Tuckerman, Mark E.; Vacarro, Francesca; Vasileiadis, Manolis; Vazquez-Mayagoitia, Alvaro; Vogt, Leslie; Wang, Yanchao; Watson, Rona E.; de Wijs, Gilles A.; Yang, Jack; Zhu, Qiang; Groom, Colin R.; Acta Crystallographica Section B 72 (2016) 439–459; doi:10.1107/S2052520616007447

data_2107938
_publ_section_title
;
 Report on the sixth blind test of organic crystal structure prediction
 methods
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              439
_journal_page_last               459
_journal_paper_doi               10.1107/S2052520616007447
_journal_volume                  72
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C8 N4 S3'
_chemical_formula_sum            'C8 N4 S3'
_chemical_formula_weight         248.30
_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'
_cell_angle_alpha                86.8880
_cell_angle_beta                 76.6540
_cell_angle_gamma                78.6620
_cell_formula_units_Z            2
_cell_length_a                   6.82460
_cell_length_b                   7.10350
_cell_length_c                   10.21260
_cell_volume                     472.300
_cod_data_source_file            XXII-2_Brandenburg_Grimme.cif
_cod_data_source_block           22_list2_bpandenburg_6_a389
_cod_struct_determination_method theoretical
_cod_database_code               2107938
Report on the sixth blind test of organic crystal structure prediction methods
Reilly, Anthony M.; Cooper, Richard I.; Adjiman, Claire S.; Bhattacharya, Saswata; Boese, A. Daniel; Brandenburg, Jan Gerit; Bygrave, Peter J.; Bylsma, Rita; Campbell, Josh E.; Car, Roberto; Case, David H.; Chadha, Renu; Cole, Jason C.; Cosburn, Katherine; Cuppen, Herma M.; Curtis, Farren; Day, Graeme M.; DiStasio Jr, Robert A.; Dzyabchenko, Alexander; van Eijck, Bouke P.; Elking, Dennis M.; van den Ende, Joost A.; Facelli, Julio C.; Ferraro, Marta B.; Fusti-Molnar, Laszlo; Gatsiou, Christina-Anna; Gee, Thomas S.; de Gelder, René; Ghiringhelli, Luca M.; Goto, Hitoshi; Grimme, Stefan; Guo, Rui; Hofmann, Detlef W. M.; Hoja, Johannes; Hylton, Rebecca K.; Iuzzolino, Luca; Jankiewicz, Wojciech; de Jong, Daniël T.; Kendrick, John; de Klerk, Niek J. J.; Ko, Hsin-Yu; Kuleshova, Liudmila N.; Li, Xiayue; Lohani, Sanjaya; Leusen, Frank J. J.; Lund, Albert M.; Lv, Jian; Ma, Yanming; Marom, Noa; Masunov, Artëm E.; McCabe, Patrick; McMahon, David P.; Meekes, Hugo; Metz, Michael P.; Misquitta, Alston J.; Mohamed, Sharmarke; Monserrat, Bartomeu; Needs, Richard J.; Neumann, Marcus A.; Nyman, Jonas; Obata, Shigeaki; Oberhofer, Harald; Oganov, Artem R.; Orendt, Anita M.; Pagola, Gabriel I.; Pantelides, Constantinos C.; Pickard, Chris J.; Podeszwa, Rafal; Price, Louise S.; Price, Sarah L.; Pulido, Angeles; Read, Murray G.; Reuter, Karsten; Schneider, Elia; Schober, Christoph; Shields, Gregory P.; Singh, Pawanpreet; Sugden, Isaac J.; Szalewicz, Krzysztof; Taylor, Christopher R.; Tkatchenko, Alexandre; Tuckerman, Mark E.; Vacarro, Francesca; Vasileiadis, Manolis; Vazquez-Mayagoitia, Alvaro; Vogt, Leslie; Wang, Yanchao; Watson, Rona E.; de Wijs, Gilles A.; Yang, Jack; Zhu, Qiang; Groom, Colin R.; Acta Crystallographica Section B 72 (2016) 439–459; doi:10.1107/S2052520616007447

data_2107941
_publ_section_title
;
 Report on the sixth blind test of organic crystal structure prediction
 methods
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              439
_journal_page_last               459
_journal_paper_doi               10.1107/S2052520616007447
_journal_volume                  72
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C8 N4 S3'
_chemical_formula_sum            'C8 N4 S3'
_chemical_formula_weight         248.30
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.32260
_cell_length_b                   24.79180
_cell_length_c                   3.93510
_cell_volume                     909.496
_cod_data_source_file            XXII-2_Brandenburg_Grimme.cif
_cod_data_source_block           22_list2_bpandenburg_9_a224
_cod_struct_determination_method theoretical
_cod_database_code               2107941
Report on the sixth blind test of organic crystal structure prediction methods
Reilly, Anthony M.; Cooper, Richard I.; Adjiman, Claire S.; Bhattacharya, Saswata; Boese, A. Daniel; Brandenburg, Jan Gerit; Bygrave, Peter J.; Bylsma, Rita; Campbell, Josh E.; Car, Roberto; Case, David H.; Chadha, Renu; Cole, Jason C.; Cosburn, Katherine; Cuppen, Herma M.; Curtis, Farren; Day, Graeme M.; DiStasio Jr, Robert A.; Dzyabchenko, Alexander; van Eijck, Bouke P.; Elking, Dennis M.; van den Ende, Joost A.; Facelli, Julio C.; Ferraro, Marta B.; Fusti-Molnar, Laszlo; Gatsiou, Christina-Anna; Gee, Thomas S.; de Gelder, René; Ghiringhelli, Luca M.; Goto, Hitoshi; Grimme, Stefan; Guo, Rui; Hofmann, Detlef W. M.; Hoja, Johannes; Hylton, Rebecca K.; Iuzzolino, Luca; Jankiewicz, Wojciech; de Jong, Daniël T.; Kendrick, John; de Klerk, Niek J. J.; Ko, Hsin-Yu; Kuleshova, Liudmila N.; Li, Xiayue; Lohani, Sanjaya; Leusen, Frank J. J.; Lund, Albert M.; Lv, Jian; Ma, Yanming; Marom, Noa; Masunov, Artëm E.; McCabe, Patrick; McMahon, David P.; Meekes, Hugo; Metz, Michael P.; Misquitta, Alston J.; Mohamed, Sharmarke; Monserrat, Bartomeu; Needs, Richard J.; Neumann, Marcus A.; Nyman, Jonas; Obata, Shigeaki; Oberhofer, Harald; Oganov, Artem R.; Orendt, Anita M.; Pagola, Gabriel I.; Pantelides, Constantinos C.; Pickard, Chris J.; Podeszwa, Rafal; Price, Louise S.; Price, Sarah L.; Pulido, Angeles; Read, Murray G.; Reuter, Karsten; Schneider, Elia; Schober, Christoph; Shields, Gregory P.; Singh, Pawanpreet; Sugden, Isaac J.; Szalewicz, Krzysztof; Taylor, Christopher R.; Tkatchenko, Alexandre; Tuckerman, Mark E.; Vacarro, Francesca; Vasileiadis, Manolis; Vazquez-Mayagoitia, Alvaro; Vogt, Leslie; Wang, Yanchao; Watson, Rona E.; de Wijs, Gilles A.; Yang, Jack; Zhu, Qiang; Groom, Colin R.; Acta Crystallographica Section B 72 (2016) 439–459; doi:10.1107/S2052520616007447

data_2107943
_publ_section_title
;
 Report on the sixth blind test of organic crystal structure prediction
 methods
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              439
_journal_page_last               459
_journal_paper_doi               10.1107/S2052520616007447
_journal_volume                  72
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C8 N4 S3'
_chemical_formula_sum            'C8 N4 S3'
_chemical_formula_weight         248.30
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.75660
_cell_length_b                   7.23020
_cell_length_c                   19.18330
_cell_volume                     937.134
_cod_data_source_file            XXII-2_Brandenburg_Grimme.cif
_cod_data_source_block           22_list2_bpandenburg_11_a426
_cod_struct_determination_method theoretical
_cod_database_code               2107943