LMucko/crystallography-open-database huggingface dataset:
Neutron diffraction and IR spectroscopy on mechanically alloyed La-substituted Pb W O4
Takai, S.; Torii, S.; Nakanishi, T.; Oikawa, K.; Esaka, T.; Hoshikawa, A.; Kamiyama, T.; Solid State Ionics 170 (2004) 297–304; doi:

data_1529184
_publ_section_title
;
 Neutron diffraction and IR spectroscopy on mechanically alloyed
 La-substituted Pb W O4
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              297
_journal_page_last               304
_journal_volume                  170
_journal_year                    2004
_chemical_formula_sum            'La0.067 O4.18 Pb0.94 W'
_chemical_name_systematic        '(Pb0.94 La0.067) (W O4) O0.18'
_space_group_IT_number           88
_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                   5.45668
_cell_length_b                   5.45668
_cell_length_c                   12.06182
_cell_volume                     359.145
_citation_journal_id_ASTM        SSIOD3
_cod_data_source_file            Takai_SSIOD3_2004_27.cif
_cod_data_source_block           La0.067O4.18Pb0.94W1
_cod_original_sg_symbol_Hall     '-I 4ad (x,y+1/4,z+1/8)'
_cod_original_formula_sum        'La0.067 O4.18 Pb0.94 W1'
_cod_database_code               1529184
Neutron diffraction and IR spectroscopy on mechanically alloyed La-substituted Pb W O4
Takai, S.; Hoshikawa, A.; Nakanishi, T.; Esaka, T.; Oikawa, K.; Kamiyama, T.; Torii, S.; Solid State Ionics 170 (2004) 297–304; doi:

data_1529185
_publ_section_title
;
 Neutron diffraction and IR spectroscopy on mechanically alloyed
 La-substituted Pb W O4
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              297
_journal_page_last               304
_journal_volume                  170
_journal_year                    2004
_chemical_formula_sum            'La0.14 O4 Pb0.83 W'
_chemical_name_systematic        '(Pb0.83 La0.14) (W O4)'
_space_group_IT_number           88
_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                   5.45071
_cell_length_b                   5.45071
_cell_length_c                   12.06411
_cell_volume                     358.428
_citation_journal_id_ASTM        SSIOD3
_cod_data_source_file            Takai_SSIOD3_2004_28.cif
_cod_data_source_block           La0.14O4Pb0.83W1
_cod_original_cell_volume        358.4276
_cod_original_sg_symbol_Hall     '-I 4ad (x,y+1/4,z+1/8)'
_cod_original_formula_sum        'La0.14 O4 Pb0.83 W1'
_cod_database_code               1529185
Neutron diffraction and IR spectroscopy on mechanically alloyed La-substituted Pb W O4
Takai, S.; Nakanishi, T.; Oikawa, K.; Kamiyama, T.; Torii, S.; Hoshikawa, A.; Esaka, T.; Solid State Ionics 170 (2004) 297–304; doi:

data_1529186
_publ_section_title
;
 Neutron diffraction and IR spectroscopy on mechanically alloyed
 La-substituted Pb W O4
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              297
_journal_page_last               304
_journal_volume                  170
_journal_year                    2004
_chemical_formula_sum            'La0.18 O3.92 Pb0.63 W'
_chemical_name_systematic        '(Pb0.63 La0.18) (W O3.92)'
_space_group_IT_number           88
_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                   5.43905
_cell_length_b                   5.43905
_cell_length_c                   12.0381
_cell_volume                     356.126
_citation_journal_id_ASTM        SSIOD3
_cod_data_source_file            Takai_SSIOD3_2004_29.cif
_cod_data_source_block           La0.18O3.92Pb0.63W1
_cod_original_cell_volume        356.1263
_cod_original_sg_symbol_Hall     '-I 4ad (x,y+1/4,z+1/8)'
_cod_original_formula_sum        'La0.18 O3.92 Pb0.63 W1'
_cod_database_code               1529186
Neutron diffraction and IR spectroscopy on mechanically alloyed La-substituted Pb W O4
Takai, S.; Nakanishi, T.; Esaka, T.; Torii, S.; Hoshikawa, A.; Oikawa, K.; Kamiyama, T.; Solid State Ionics 170 (2004) 297–304; doi:

data_1529187
_publ_section_title
;
 Neutron diffraction and IR spectroscopy on mechanically alloyed
 La-substituted Pb W O4
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              297
_journal_page_last               304
_journal_volume                  170
_journal_year                    2004
_chemical_formula_sum            'La0.23 O3.77 Pb0.51 W'
_chemical_name_systematic        '(Pb0.51 La0.23) (W O3.77)'
_space_group_IT_number           88
_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                   5.42907
_cell_length_b                   5.42907
_cell_length_c                   12.0255
_cell_volume                     354.449
_citation_journal_id_ASTM        SSIOD3
_cod_data_source_file            Takai_SSIOD3_2004_30.cif
_cod_data_source_block           La0.23O3.77Pb0.51W1
_cod_original_cell_volume        354.4492
_cod_original_sg_symbol_Hall     '-I 4ad (x,y+1/4,z+1/8)'
_cod_original_formula_sum        'La0.23 O3.77 Pb0.51 W1'
_cod_database_code               1529187
Neutron diffraction and IR spectroscopy on mechanically alloyed La-substituted Pb W O4
Takai, S.; Nakanishi, T.; Esaka, T.; Oikawa, K.; Hoshikawa, A.; Kamiyama, T.; Torii, S.; Solid State Ionics 170 (2004) 297–304; doi:

data_1529188
_publ_section_title
;
 Neutron diffraction and IR spectroscopy on mechanically alloyed
 La-substituted Pb W O4
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              297
_journal_page_last               304
_journal_volume                  170
_journal_year                    2004
_chemical_formula_sum            'La0.26 O3.82 Pb0.39 W'
_chemical_name_systematic        '(Pb0.39 La0.26) (W O3.82)'
_space_group_IT_number           88
_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                   5.42338
_cell_length_b                   5.42338
_cell_length_c                   12.005
_cell_volume                     353.104
_citation_journal_id_ASTM        SSIOD3
_cod_data_source_file            Takai_SSIOD3_2004_31.cif
_cod_data_source_block           La0.26O3.82Pb0.39W1
_cod_original_cell_volume        353.1037
_cod_original_sg_symbol_Hall     '-I 4ad (x,y+1/4,z+1/8)'
_cod_original_formula_sum        'La0.26 O3.82 Pb0.39 W1'
_cod_database_code               1529188
Die Struktur des Parawoframations am Beispiel des Ammoniumparawolframates (N H4)10 (H2 W12 O42) (H2 O)10
Weiss, G.; Zeitschrift fuer Anorganische und Allgemeine Chemie 368 (1969) 279–283; doi:

data_1529189
_publ_section_title
;
 Die Struktur des Parawoframations am Beispiel des Ammoniumparawolframates
 (N H4)10 (H2 W12 O42) (H2 O)10
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              279
_journal_page_last               283
_journal_volume                  368
_journal_year                    1969
_chemical_formula_sum            'O42 W12'
_chemical_name_systematic        '(N H4)10 (H2 W12 O42) (H2 O)10'
_space_group_IT_number           61
_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                   19.29
_cell_length_b                   24.46
_cell_length_c                   11.02
_cell_volume                     5199.604
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Weiss_ZAACAB_1969_106.cif
_cod_data_source_block           O42W12
_cod_database_code               1529189
Structural phase transition of the two-dimensional fluoride ion conductor K Sn2 F5 studied by X-ray diffraction
Yamada, K.; Ahmad, M.M.; Fuess, H.; Okuda, T.; Ohki, H.; Ehrenberg, H.; Solid State Ionics 167 (2004) 301–307; doi:

data_1529190
_publ_section_title
;
 Structural phase transition of the two-dimensional fluoride ion conductor
 K Sn2 F5 studied by X-ray diffraction
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              301
_journal_page_last               307
_journal_volume                  167
_journal_year                    2004
_chemical_formula_sum            'F5 K Sn2'
_chemical_name_systematic        'K (Sn2 F5)'
_space_group_IT_number           147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.2718
_cell_length_b                   4.2718
_cell_length_c                   9.9078
_cell_volume                     156.578
_citation_journal_id_ASTM        SSIOD3
_cod_data_source_file            Yamada_SSIOD3_2004_10.cif
_cod_data_source_block           F5K1Sn2
_cod_original_cell_volume        156.5776
_cod_original_formula_sum        'F5 K1 Sn2'
_cod_database_code               1529190
Structural phase transition of the two-dimensional fluoride ion conductor K Sn2 F5 studied by X-ray diffraction
Yamada, K.; Ohki, H.; Ahmad, M.M.; Fuess, H.; Okuda, T.; Ehrenberg, H.; Solid State Ionics 167 (2004) 301–307; doi:

data_1529191
_publ_section_title
;
 Structural phase transition of the two-dimensional fluoride ion conductor
 K Sn2 F5 studied by X-ray diffraction
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              301
_journal_page_last               307
_journal_volume                  167
_journal_year                    2004
_chemical_formula_sum            'F5 K Sn2'
_chemical_name_systematic        'K (Sn2 F5)'
_space_group_IT_number           147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.266
_cell_length_b                   7.266
_cell_length_c                   9.796
_cell_volume                     447.889
_citation_journal_id_ASTM        SSIOD3
_cod_data_source_file            Yamada_SSIOD3_2004_8.cif
_cod_data_source_block           F5K1Sn2
_cod_original_cell_volume        447.8887
_cod_original_formula_sum        'F5 K1 Sn2'
_cod_database_code               1529191
Cationic ordering in the new layerd perovskite Ba Sr Ta2 O7
le Berre, F.; Crosnier-Lopez, M.P.; Fourquet, J.L.; Solid State Sciences 6 (2004) 53–59; doi:

data_1529192
_publ_section_title
;
 Cationic ordering in the new layerd perovskite Ba Sr Ta2 O7
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              53
_journal_page_last               59
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'Ba O7 Sr Ta2'
_chemical_name_systematic        'Ba Sr (Ta2 O7)'
_space_group_IT_number           71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.99372
_cell_length_b                   7.8428
_cell_length_c                   20.1609
_cell_volume                     631.479
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            leBerre_SSSCFJ_2004_83.cif
_cod_data_source_block           Ba1O7Sr1Ta2
_cod_original_cell_volume        631.4787
_cod_original_formula_sum        'Ba1 O7 Sr1 Ta2'
_cod_database_code               1529192
Crystal structures of two barium 2-thiobarbiturate complexes
Golovnev, Nikolay; Molokeev, Maxim; Journal of Structural Chemistry 55 (2014) 871–; doi:10.1134/S0022476614050114

data_1529218
_publ_section_title
;
 Crystal structures of two barium 2-thiobarbiturate complexes
;
_journal_issue                   5
_journal_name_full               'Journal of Structural Chemistry'
_journal_page_first              871
_journal_paper_doi               10.1134/S0022476614050114
_journal_volume                  55
_journal_year                    2014
_chemical_formula_moiety         'C8 H6 Ba N4 O6 S2'
_chemical_formula_sum            'C8 H6 Ba N4 O6 S2'
_chemical_formula_weight         455.6168
_chemical_name_systematic
;
 catena-bis(2-thiobarbiturato)-diaqua-barium
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.87295(14)
_cell_length_b                   16.66399(21)
_cell_length_c                   11.85043(17)
_cell_measurement_temperature    300
_cell_volume                     1357.24(4)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'D8 ADVANCE Bruker'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~~2~'
_exptl_absorpt_coefficient_mu    25.984
_exptl_crystal_density_diffrn    2.229372
_pd_char_colour                  white_pink
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        139.987
_pd_meas_2theta_range_min        6.0044
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr     'no correction'
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        4.440
_pd_proc_ls_prof_wR_expected     1.229
_pd_proc_ls_prof_wR_factor       4.769
_pd_proc_number_of_points        13398.26
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   3.881
_refine_ls_R_I_factor            3.096
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            BaHTBA2H2O2.cif
_cod_data_source_block           b
_cod_original_cell_volume        1357.239(37)
_cod_original_sg_symbol_Hall     '-P 2ac 2n'
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'C8 H6 Ba N4 O6 S2'
_cod_database_code               1529218
_cod_database_fobs_code          1529218
Crystal structures of cesium and rubidium 2-thiobarbiturates
Golovnev, Nikolay; Molokeev, Maxim; Russian Journal of Inorganic Chemistry 59 (2014) 943–; doi:10.1134/S003602361409006X

data_4031301
_publ_section_title
;
 Crystal structures of cesium and rubidium 2-thiobarbiturates
;
_journal_issue                   9
_journal_name_full               'Russian Journal of Inorganic Chemistry'
_journal_page_first              943
_journal_paper_doi               10.1134/S003602361409006X
_journal_volume                  59
_journal_year                    2014
_chemical_formula_moiety
;
C4 H3 Cs N2 O2 S
;
_chemical_formula_sum            'C4 H3 Cs N2 O2 S'
_chemical_formula_weight         276.0511
_chemical_name_mineral
;
C4 H3 N2 O2 S Cs
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.2847(25)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.96089(29)
_cell_length_b                   11.84737(33)
_cell_length_c                   7.73174(24)
_cell_measurement_temperature    300
_cell_volume                     715.13(4)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    42.669
_exptl_crystal_density_diffrn    2.563989
_pd_char_colour
;
white
;
_pd_meas_2theta_range_inc        0.016
_pd_meas_2theta_range_max        139.987
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 4 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        3.596
_pd_proc_ls_prof_wR_expected     1.449
_pd_proc_ls_prof_wR_factor       3.974
_pd_proc_number_of_points        8436.6875
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_ref   2.742
_refine_ls_R_I_factor            1.864
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            CsHTBA.cif
_cod_data_source_block           a
_cod_original_cell_volume        715.126(40)
_cod_original_sg_symbol_Hall
;
-C 2y
;
_cod_original_sg_symbol_H-M      C2/M
_cod_original_formula_sum
;
C4 H3 Cs N2 O2 S
;
_cod_database_code               4031301
_cod_database_fobs_code          4031301
Crystal structures of cesium and rubidium 2-thiobarbiturates
Golovnev, Nikolay; Molokeev, Maxim; Russian Journal of Inorganic Chemistry 59 (2014) 943–; doi:10.1134/S003602361409006X

data_4031302
_publ_section_title
;
 Crystal structures of cesium and rubidium 2-thiobarbiturates
;
_journal_issue                   9
_journal_name_full               'Russian Journal of Inorganic Chemistry'
_journal_page_first              943
_journal_paper_doi               10.1134/S003602361409006X
_journal_volume                  59
_journal_year                    2014
_chemical_formula_moiety
;
C4 H3 N2 O2 Rb S
;
_chemical_formula_sum            'C4 H3 N2 O2 Rb S'
_chemical_formula_weight         228.6144
_chemical_name_mineral
;
Rubidium 2-Thiobarbiturate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.2115(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.63691(19)
_cell_length_b                   11.76903(33)
_cell_length_c                   7.55678(18)
_cell_measurement_temperature    300
_cell_volume                     668.44(3)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    12.618
_exptl_crystal_density_diffrn    2.271705
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.016
_pd_meas_2theta_range_max        139.987
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 6 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        3.182
_pd_proc_ls_prof_wR_expected     1.299
_pd_proc_ls_prof_wR_factor       3.503
_pd_proc_number_of_points        8436.6875
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_ref   2.697
_refine_ls_R_I_factor            1.775
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            RbHTBA.cif
_cod_data_source_block           b
_cod_original_cell_volume        668.438(30)
_cod_original_sg_symbol_Hall
;
-C 2y
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum
;
C4 H3 N2 O2 Rb S
;
_cod_database_code               4031302
_cod_database_fobs_code          4031302
Structures of bis(2-thiobarbiturato-O)tetraaquamagnesium and catena-[(mu2-2-thiobarbiturato-O,O)(2-thiobarbiturato-O) bis(mu2-aqua)diaquastrontium] monohydrate
Golovnev, Nikolay; Molokeev, Maxim; Russian Journal of Inorganic Chemistry 59 (2014) 72–; doi:10.1134/S0036023614020107

data_4031303
_publ_section_title
;
 Structures of bis(2-thiobarbiturato-O)tetraaquamagnesium and
 catena-[(mu2-2-thiobarbiturato-O,O)(2-thiobarbiturato-O)
 bis(mu2-aqua)diaquastrontium] monohydrate
;
_journal_issue                   2
_journal_name_full               'Russian Journal of Inorganic Chemistry'
_journal_page_first              72
_journal_paper_doi               10.1134/S0036023614020107
_journal_volume                  59
_journal_year                    2014
_chemical_formula_moiety         'C8 H14 Mg N4 O8 S2'
_chemical_formula_sum            'C8 H14 Mg N4 O8 S2'
_chemical_formula_weight         382.68
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.8216(15)
_cell_angle_beta                 76.6220(13)
_cell_angle_gamma                69.1242(13)
_cell_formula_units_Z            1
_cell_length_a                   6.75979(17)
_cell_length_b                   7.60604(17)
_cell_length_c                   8.57969(19)
_cell_measurement_temperature    300
_cell_volume                     398.823(17)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'D8 ADVANCE Bruker'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~~2~'
_exptl_absorpt_coefficient_mu    3.861
_exptl_crystal_density_diffrn    1.57645
_pd_char_colour                  colourless
_pd_meas_2theta_range_inc        0.016
_pd_meas_2theta_range_max        139.9869
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr     'no correction'
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        4.125
_pd_proc_ls_prof_wR_expected     0.915
_pd_proc_ls_prof_wR_factor       4.689
_pd_proc_number_of_points        8436.68125
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_ref   5.123
_refine_ls_R_I_factor            1.989
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            MgHTBA2.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall     '-P 1'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C8 H14 Mg N4 O8 S2'
_cod_database_code               4031303
_cod_database_fobs_code          4031303