LMucko/crystallography-open-database huggingface dataset:
Synthesis and crystal structure of Ln2M2+Ge4O12, Ln=rare-earth element or Y; M=Ca, Mn, Zn
Zubkov, Vladimir G.; Tarakina, Nadezda V.; Leonidov, Ivan I.; Tyutyunnik, Alexander P.; Surat, Ludmila L.; Melkozerova, Marina A.; Zabolotskaya, Elena V.; Kellerman, Dina G.; Journal of Solid State Chemistry 183 (2010) 1186–1193; doi:10.1016/j.jssc.2010.03.027

data_1563633
_publ_section_title
;
 Synthesis and crystal structure of Ln2M2+Ge4O12, Ln=rare-earth element or
 Y; M=Ca, Mn, Zn
;
_journal_issue                   5
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1186
_journal_page_last               1193
_journal_paper_doi               10.1016/j.jssc.2010.03.027
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Ge4 Lu2 Mn O12'
_chemical_formula_weight         887.22
_space_group_IT_number           125
_space_group_name_Hall           '-P 4a 2b'
_space_group_name_H-M_alt        'P 4/n b m :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n b m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.80527(4)
_cell_length_b                   9.80527
_cell_length_c                   4.938894(24)
_cell_volume                     474.842(3)
_computing_structure_refinement  GSAS
_refine_ls_goodness_of_fit_all   1.33
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            LU2MNGE4O12.cif
_cod_data_source_block           LU2MNGE4O12_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (64 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (50 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        474.842(5)
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_original_formula_sum        'Ge4 Lu2.00 Mn1.00 O12'
_cod_database_code               1563633
Synthesis and crystal structure of Ln2M2+Ge4O12, Ln=rare-earth element or Y; M=Ca, Mn, Zn
Zubkov, Vladimir G.; Tarakina, Nadezda V.; Leonidov, Ivan I.; Tyutyunnik, Alexander P.; Surat, Ludmila L.; Melkozerova, Marina A.; Zabolotskaya, Elena V.; Kellerman, Dina G.; Journal of Solid State Chemistry 183 (2010) 1186–1193; doi:10.1016/j.jssc.2010.03.027

data_1563636
_publ_section_title
;
 Synthesis and crystal structure of Ln2M2+Ge4O12, Ln=rare-earth element or
 Y; M=Ca, Mn, Zn
;
_journal_issue                   5
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1186
_journal_page_last               1193
_journal_paper_doi               10.1016/j.jssc.2010.03.027
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Ge4 Mn O12 Tm2'
_chemical_formula_weight         875.15
_space_group_IT_number           125
_space_group_name_Hall           '-P 4a 2b'
_space_group_name_H-M_alt        'P 4/n b m :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n b m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.845987(35)
_cell_length_b                   9.845987
_cell_length_c                   4.954494(23)
_cell_volume                     480.306(3)
_computing_structure_refinement  GSAS
_refine_ls_goodness_of_fit_all   1.34
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            TM2MNGE4O12.cif
_cod_data_source_block           TM2MNGE4O12_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (115 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (50 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        480.306(5)
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_original_formula_sum        'Ge4 Mn1.00 O12 Tm2.00'
_cod_database_code               1563636
Synthesis and crystal structure of Ln2M2+Ge4O12, Ln=rare-earth element or Y; M=Ca, Mn, Zn
Zubkov, Vladimir G.; Tarakina, Nadezda V.; Leonidov, Ivan I.; Tyutyunnik, Alexander P.; Surat, Ludmila L.; Melkozerova, Marina A.; Zabolotskaya, Elena V.; Kellerman, Dina G.; Journal of Solid State Chemistry 183 (2010) 1186–1193; doi:10.1016/j.jssc.2010.03.027

data_1563640
_publ_section_title
;
 Synthesis and crystal structure of Ln2M2+Ge4O12, Ln=rare-earth element or
 Y; M=Ca, Mn, Zn
;
_journal_issue                   5
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1186
_journal_page_last               1193
_journal_paper_doi               10.1016/j.jssc.2010.03.027
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Ge4 O12 Y2 Zn'
_chemical_formula_weight         725.54
_space_group_IT_number           125
_space_group_name_Hall           '-P 4a 2b'
_space_group_name_H-M_alt        'P 4/n b m :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n b m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.848443(35)
_cell_length_b                   9.848443
_cell_length_c                   4.928944(31)
_cell_volume                     478.067(3)
_computing_structure_refinement  GSAS
_refine_ls_goodness_of_fit_all   1.22
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            Y2ZNGE4O12.cif
_cod_data_source_block           Y2ZNGE4O12_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (115 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (56 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        478.067(4)
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_original_formula_sum        'Ge4 O12 Y2.00 Zn1.00'
_cod_database_code               1563640
Rakovský, Erik; Šebesta, Radovan; To be published  () –; doi:

data_3000306
_journal_name_full               'To be published'
_chemical_formula_sum            'C23 H25 F Fe N2'
_chemical_name_systematic
(R,Sp)-1-(2-(5-fluoro-1-methylindolin-2-yl)ferrocenyl)-N,N-dimethylethan-1-amine
_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                   9.9977(2)
_cell_length_b                   11.1321(3)
_cell_length_c                   17.8135(4)
_cell_measurement_temperature    100
_cell_volume                     1982.56(8)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_refine_ls_goodness_of_fit_ref   1.0530
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0570
_cod_database_code               3000306
_cod_hold_until_date             2021-11-21
A high temperature superionic phase of CsSn2F5
Berastegui, P.; Hull, S.; Eriksson, S.G.; Journal of Solid State Chemistry 183 (2010) 373–378; doi:10.1016/j.jssc.2009.11.020

data_1563735
_publ_section_title
;
 A high temperature superionic phase of CsSn2F5
;
_journal_issue                   2
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              373
_journal_page_last               378
_journal_paper_doi               10.1016/j.jssc.2009.11.020
_journal_volume                  183
_journal_year                    2010
_chemical_formula_structural     'Cs Sn2 F5'
_chemical_formula_sum            'Cs F5 Sn2'
_chemical_name_systematic        'Caesium pentafluorodistannate(II) - alpha'
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_b                   4.2606(10)
_cell_length_c                   19.739(5)
_cell_volume                     358.32(15)
_refine_ls_R_factor_all          0.0076
_cod_data_source_file            JSSC-2010-183-373.cif
_cod_data_source_block           CsSn2F5
_cod_original_cell_volume        358.31(15)
_cod_original_formula_sum        'Cs Sn2 F5'
_cod_database_code               1563735
A high temperature superionic phase of CsSn2F5
Berastegui, P.; Hull, S.; Eriksson, S.G.; Journal of Solid State Chemistry 183 (2010) 373–378; doi:10.1016/j.jssc.2009.11.020

data_1563736
_publ_section_title
;
 A high temperature superionic phase of CsSn2F5
;
_journal_issue                   2
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              373
_journal_page_last               378
_journal_paper_doi               10.1016/j.jssc.2009.11.020
_journal_volume                  183
_journal_year                    2010
_chemical_formula_structural     'Rb Sn2 F5'
_chemical_formula_sum            'F5 Rb Sn2'
_chemical_name_systematic        'Rubidium pentafluorodistannate(II) - alpha'
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_Int_Tables_number      147
_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_b                   4.3581(6)
_cell_length_c                   10.1704(14)
_cell_volume                     167.29(4)
_refine_ls_R_factor_all          0.0059
_cod_data_source_file            JSSC-2010-183-373.cif
_cod_data_source_block           RbSn2F5
_cod_original_formula_sum        'Rb Sn2 F5'
_cod_database_code               1563736
Joachim Angelkort; Natalie Froese; Marcel Mix; Personal communication to COD  (2021) –; doi:

data_3500118
_journal_name_full               'Personal communication to COD'
_journal_year                    2021
_chemical_formula_sum            'Al2 Ca2 O10.5'
_chemical_formula_weight         302.1
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           trigonal
_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_method           'Jana2006 Version : 30/11/2020'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.7987
_cell_length_b                   5.7987
_cell_length_c                   64.7643
_cell_measurement_temperature    293
_cell_volume                     1885.939
_diffrn_ambient_temperature      293
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     1.54187
_exptl_absorpt_coefficient_mu    9.618
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             900
_cod_data_source_file            C2AH8.cif
_cod_data_source_block           global
_cod_original_cell_volume        1885.961
_cod_original_sg_symbol_Hall     '-R 3;-2"c'
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               3500118
Neutron powder diffraction and first-principles computational studies of CuLixMg2−x (x≅0.08), CuMg2, and Cu2Mg
Braga, M.H.; Ferreira, J.J.A.; Siewenie, J.; Proffen, Th.; Vogel, S.C.; Daemen, L.L.; Journal of Solid State Chemistry 183 (2010) 10–19; doi:10.1016/j.jssc.2009.09.010

data_1563766
_publ_section_title
;
 Neutron powder diffraction and first-principles computational studies of
 CuLixMg2&#x2212;x (x&#x2245;0.08), CuMg2, and Cu2Mg
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              10
_journal_page_last               19
_journal_paper_doi               10.1016/j.jssc.2009.09.010
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Cu Li0.08 Mg1.93'
_chemical_formula_weight         110.96
_space_group_IT_number           180
_space_group_name_Hall           'P 62 2 (0 0 4)'
_space_group_name_H-M_alt        'P 62 2 2'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 62 2 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   5.2495(5)
_cell_length_b                   5.2495
_cell_length_c                   13.6208(12)
_cell_volume                     325.06(4)
_computing_structure_refinement  GSAS
_pd_proc_ls_prof_R_factor        0.0129
_pd_proc_ls_prof_wR_factor       0.0193
_refine_ls_goodness_of_fit_all   1.92
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            JSSC-2010-183-10.cif
_cod_data_source_block           NPDF_300K_CULIMG
_cod_original_cell_volume        325.06(8)
_cod_database_code               1563766
Neutron powder diffraction and first-principles computational studies of CuLixMg2−x (x≅0.08), CuMg2, and Cu2Mg
Braga, M.H.; Ferreira, J.J.A.; Siewenie, J.; Proffen, Th.; Vogel, S.C.; Daemen, L.L.; Journal of Solid State Chemistry 183 (2010) 10–19; doi:10.1016/j.jssc.2009.09.010

data_1563767
_publ_section_title
;
 Neutron powder diffraction and first-principles computational studies of
 CuLixMg2&#x2212;x (x&#x2245;0.08), CuMg2, and Cu2Mg
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              10
_journal_page_last               19
_journal_paper_doi               10.1016/j.jssc.2009.09.010
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Cu Mg2'
_chemical_formula_weight         112.16
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   5.2625(5)
_cell_length_b                   9.0278(8)
_cell_length_c                   18.3070(16)
_cell_volume                     869.74(14)
_cod_data_source_file            JSSC-2010-183-10.cif
_cod_data_source_block           2
_cod_original_cell_volume        869.75(22)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               1563767
Neutron powder diffraction and first-principles computational studies of CuLixMg2−x (x≅0.08), CuMg2, and Cu2Mg
Braga, M.H.; Ferreira, J.J.A.; Siewenie, J.; Proffen, Th.; Vogel, S.C.; Daemen, L.L.; Journal of Solid State Chemistry 183 (2010) 10–19; doi:10.1016/j.jssc.2009.09.010

data_1563768
_publ_section_title
;
 Neutron powder diffraction and first-principles computational studies of
 CuLixMg2&#x2212;x (x&#x2245;0.08), CuMg2, and Cu2Mg
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              10
_journal_page_last               19
_journal_paper_doi               10.1016/j.jssc.2009.09.010
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Cu2 Mg'
_chemical_formula_weight         151.40
_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_cell_setting           cubic
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   7.0598(6)
_cell_length_b                   7.0598
_cell_length_c                   7.0598
_cell_volume                     351.87(3)
_diffrn_radiation_probe          neutron
_exptl_absorpt_correction_T_max  1.25848
_exptl_absorpt_correction_T_min  1.01797
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 1
 Linear absorption correction
Term =    -0.63583E-01
Correction is refined.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_fixed            46.
_pd_proc_info_datetime           2009-06-18T12:38:21
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:   0.331172     2:   7.684090E-02 3:   1.376840E-02 4:  -9.238970E-04
      5:  -3.216980E-03 6:  -8.468810E-03
;
_pd_proc_ls_prof_R_factor        0.0261
_pd_proc_ls_prof_wR_expected     0.0237
_pd_proc_ls_prof_wR_factor       0.0344
_refine_ls_R_Fsqd_factor         5.10960
_cod_data_source_file            JSSC-2010-183-10.cif
_cod_data_source_block           3
_cod_original_cell_volume        351.87(9)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               1563768
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
Crystal structures of three intermetallic phases in the Mo‒Pt‒Si system
Joubert, J.-M.; Tokaychuk, Ya.; Černý, R.; Journal of Solid State Chemistry 183 (2010) 173–179; doi:10.1016/j.jssc.2009.11.006

data_1563776
_publ_section_title
;
 Crystal structures of three intermetallic phases in the Mo--Pt--Si system
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              173
_journal_page_last               179
_journal_paper_doi               10.1016/j.jssc.2009.11.006
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Mo Pt2 Si3'
_chemical_formula_weight         570.37
_space_group_IT_number           26
_space_group_name_Hall           'P 2c -2'
_space_group_name_H-M_alt        'P m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2'
_symmetry_space_group_name_H-M   'P m c 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   3.48438(6)
_cell_length_b                   9.15112(14)
_cell_length_c                   5.48253(8)
_cell_measurement_temperature    293
_cell_volume                     174.816(5)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'X-ray tube'
_diffrn_source_target            'Cu K\a'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.040000
_pd_meas_2theta_range_max        145.00000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        3501
_pd_proc_2theta_range_inc        0.040000
_pd_proc_2theta_range_max        145.0307
_pd_proc_2theta_range_min        5.0307
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.5625
_pd_proc_ls_prof_wR_expected     1.9733
_pd_proc_ls_prof_wR_factor       7.0623
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     31
_refine_ls_number_reflns         477
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.8415
_cod_data_source_file            JSSC-2010-183-173.cif
_cod_data_source_block           phase_X
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'P M C 21'
_cod_database_code               1563776
_pd_proc_ls_prof_cr_factor       7.1075
_pd_proc_ls_prof_cwr_factor      8.6646
_pd_proc_ls_prof_cwr_expected    2.4210
_pd_proc_ls_prof_chi2            12.8087
_pd_proc_ls_prof_echi2           12.9538