LMucko/crystallography-open-database huggingface dataset:
Vibrational specturm of reidite ZrSiO4 from first principles
Smirnov, M.B.; Sukhomlinov, S.V.; Smirnov, S.; Physical Review B 82 (2010) 094307–-; doi:

data_1549091
_publ_section_title
;
 Vibrational specturm of reidite ZrSiO4 from first principles
;
_journal_name_full               'Physical Review B'
_journal_page_first              094307
_journal_page_last               -
_journal_volume                  82
_journal_year                    2010
_chemical_formula_sum            'O4 Si Zr'
_chemical_name_common            'ZrSiO4 scheelite structure'
_chemical_name_mineral           'reidite dft calculation'
_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                   4.776
_cell_length_b                   4.776
_cell_length_c                   10.620
_cell_volume                     242.244
_cod_data_source_file            ZrSiO4-reidite-dft.cif
_cod_data_source_block           reidite
_cod_original_formula_sum        'Zr Si O4'
_cod_database_code               1549091
Regulating structural dimensionality and emission colors by organic conjugation between Sm<sup>III</sup> at a fixed distance.
Xu, Hai-Bing; Wang, Jie; Chen, Xue-Li; Xu, Peng; Xiong, Kang-Tai; Guan, Dao-Bin; Deng, Jian-Guo; Deng, Zhi-Hua; Kurmoo, Mohamedally; Zeng, Ming-Hua; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6908–6916; doi:10.1039/c8dt00238j

data_7045895
_publ_section_title
;
 Regulating structural dimensionality and emission colors by organic
 conjugation between Sm<sup>III</sup> at a fixed distance.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6908
_journal_page_last               6916
_journal_paper_doi               10.1039/c8dt00238j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C58 H40 F15 O8 P3 Sm'
_chemical_formula_weight         1393.160
_chemical_name_common
;
Samarium diphosphine dioxide
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2016-03-14 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                95.448(1)
_cell_angle_beta                 93.041(1)
_cell_angle_gamma                107.903(2)
_cell_formula_units_Z            2
_cell_length_a                   13.7096(3)
_cell_length_b                   14.2767(3)
_cell_length_c                   16.7940(2)
_cell_volume                     3102.00(11)
_refine_ls_R_factor_all          0.073
_cod_data_source_file            c8dt00238j2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 7045893--7045895.cif.'
_cod_original_cell_volume        3102.0(1)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7045895
Selective synthesis of scheelite/wolframite CdWO4 nanoparticles: a mechanistic investigation of phase formation and property correlation
Eranjaneya, H.; Chandrappa, G. T.; Journal of Sol-Gel Science and Technology 85 (2018) 585–594; doi:10.1007/s10971-017-4545-2

data_1549132
_publ_section_title
;
 Selective synthesis of scheelite/wolframite CdWO4 nanoparticles: a
 mechanistic investigation of phase formation and property correlation
;
_journal_coden_ASTM              JSGTEC
_journal_issue                   3
_journal_name_full               'Journal of Sol-Gel Science and Technology'
_journal_page_first              585
_journal_page_last               594
_journal_paper_doi               10.1007/s10971-017-4545-2
_journal_volume                  85
_journal_year                    2018
_chemical_formula_sum            'Cd O4 W'
_chemical_formula_weight         360.260
_space_group_IT_number           88
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_date             2017-04-02
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record             2017-04-02
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   5.1590(1)
_cell_length_b                   5.1590
_cell_length_c                   11.1690(3)
_cell_volume                     297.266(10)
_cod_data_source_file            Tetragonal.cif
_cod_data_source_block           Tetragonal
_cod_original_cell_volume        297.3(0)
_cod_original_sg_symbol_Hall     -I_4ad
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'Cd W O4'
_cod_database_code               1549132
Katrusiak, A.; Tomkowiak, H.; To be published in CGD  () –; doi:

data_3000176
_journal_name_full               'To be published in CGD'
_chemical_formula_sum            'C3 H6 N2 S'
_chemical_name_systematic
; 
 imidazolidine-2-thione 
;
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.338(2)
_cell_angle_gamma                90.00
_cell_length_a                   5.79480(10)
_cell_length_b                   14.5055(2)
_cell_length_c                   5.77300(10)
_cell_measurement_temperature    296(2)
_cell_volume                     475.788(14)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1001
_cod_database_code               3000176
_cod_hold_until_date             2018-08-25
Katrusiak, A.; Tomkowiak, H.; To be published in CGD  () –; doi:

data_3000177
_journal_name_full               'To be published in CGD'
_chemical_formula_sum            'C3 H6 N2 S'
_chemical_name_systematic
; 
 imidazolidine-2-thione 
;
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.05(5)
_cell_angle_gamma                90.00
_cell_length_a                   5.767(5)
_cell_length_b                   14.4045(9)
_cell_length_c                   5.7382(11)
_cell_measurement_temperature    296(2)
_cell_volume                     467.8(4)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_gt          0.0251
_refine_ls_wR_factor_ref         0.0271
_cod_database_code               3000177
_cod_hold_until_date             2018-08-25
Katrusiak, A.; Tomkowiak, H.; To be published in CGD  () –; doi:

data_3000178
_journal_name_full               'To be published in CGD'
_chemical_formula_sum            'C3 H6 N2 S'
_chemical_name_systematic
; 
 imidazolidine-2-thione 
;
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.2180(10)
_cell_angle_gamma                90.00
_cell_length_a                   5.700(2)
_cell_length_b                   14.3126(18)
_cell_length_c                   5.7136(4)
_cell_measurement_temperature    296(2)
_cell_volume                     457.22(17)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0710
_cod_database_code               3000178
_cod_hold_until_date             2018-08-25
Katrusiak, A.; Tomkowiak, H.; To be published in CGD  () –; doi:

data_3000179
_journal_name_full               'To be published in CGD'
_chemical_formula_sum            'C3 H6 N2 S'
_chemical_name_systematic
; 
 imidazolidine-2-thione 
;
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.98(5)
_cell_angle_gamma                90.00
_cell_length_a                   5.713(5)
_cell_length_b                   14.3139(10)
_cell_length_c                   5.7136(12)
_cell_measurement_temperature    296(2)
_cell_volume                     458.7(4)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0693
_cod_database_code               3000179
_cod_hold_until_date             2018-08-25
Katrusiak, A.; Tomkowiak, H.; To be published in CGD  () –; doi:

data_3000180
_journal_name_full               'To be published in CGD'
_chemical_formula_sum            'C3 H6 N2 S'
_chemical_name_systematic
; 
 imidazolidine-2-thione 
;
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.83(7)
_cell_angle_gamma                90.00
_cell_length_a                   5.704(7)
_cell_length_b                   14.2614(14)
_cell_length_c                   5.6901(16)
_cell_measurement_temperature    296(2)
_cell_volume                     454.6(6)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_gt          0.0329
_refine_ls_wR_factor_ref         0.0353
_cod_database_code               3000180
_cod_hold_until_date             2018-08-25
Katrusiak, A.; Tomkowiak, H.; To be published in CGD  () –; doi:

data_3000181
_journal_name_full               'To be published in CGD'
_chemical_formula_sum            'C3 H6 N2 S'
_chemical_name_systematic
; 
 imidazolidine-2-thione 
;
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.116(10)
_cell_angle_gamma                90.00
_cell_length_a                   5.6822(11)
_cell_length_b                   14.273(3)
_cell_length_c                   5.7008(4)
_cell_measurement_temperature    296(2)
_cell_volume                     453.67(13)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0838
_refine_ls_wR_factor_gt          0.2379
_refine_ls_wR_factor_ref         0.2720
_cod_database_code               3000181
_cod_hold_until_date             2018-08-25
Katrusiak, A.; Tomkowiak, H.; To be published in CGD  () –; doi:

data_3000182
_journal_name_full               'To be published in CGD'
_chemical_formula_sum            'C3 H6 N2 S'
_chemical_name_systematic
; 
 imidazolidine-2-thione 
;
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.75(9)
_cell_angle_gamma                90.00
_cell_length_a                   5.696(9)
_cell_length_b                   14.2435(18)
_cell_length_c                   5.687(2)
_cell_measurement_temperature    296(2)
_cell_volume                     453.3(7)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0715
_cod_database_code               3000182
_cod_hold_until_date             2018-08-25
Katrusiak, A.; Tomkowiak, H.; To be published in CGD  () –; doi:

data_3000183
_journal_name_full               'To be published in CGD'
_chemical_formula_sum            'C3 H6 N2 S'
_chemical_name_systematic
; 
 imidazolidine-2-thione 
;
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.990(8)
_cell_angle_gamma                90.00
_cell_length_a                   5.713(14)
_cell_length_b                   14.1285(15)
_cell_length_c                   5.6582(11)
_cell_measurement_temperature    296(2)
_cell_volume                     448.3(11)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0570
_cod_database_code               3000183
_cod_hold_until_date             2018-08-25
Katrusiak, A.; Tomkowiak, H.; To be published in CGD  () –; doi:

data_3000184
_journal_name_full               'To be published in CGD'
_chemical_formula_sum            'C3 H6 N2 S'
_chemical_name_systematic
; 
 imidazolidine-2-thione 
;
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.66(9)
_cell_angle_gamma                90.00
_cell_length_a                   5.679(10)
_cell_length_b                   14.1483(19)
_cell_length_c                   5.657(2)
_cell_measurement_temperature    296(2)
_cell_volume                     446.7(8)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0895
_cod_database_code               3000184
_cod_hold_until_date             2018-08-25
Katrusiak, A.; Tomkowiak, H.; To be published in CGD  () –; doi:

data_3000185
_journal_name_full               'To be published in CGD'
_chemical_formula_sum            'C3 H6 N2 S'
_chemical_name_systematic
; 
 imidazolidine-2-thione 
;
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.860(8)
_cell_angle_gamma                90.00
_cell_length_a                   5.662(13)
_cell_length_b                   14.0265(16)
_cell_length_c                   5.6260(11)
_cell_measurement_temperature    296(2)
_cell_volume                     438.8(10)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0789
_cod_database_code               3000185
_cod_hold_until_date             2018-08-25
Katrusiak, A.; Tomkowiak, H.; To be published in CGD  () –; doi:

data_3000186
_journal_name_full               'To be published in CGD'
_chemical_formula_sum            'C3 H6 N2 S'
_chemical_name_systematic
; 
 imidazolidine-2-thione 
;
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.72(8)
_cell_angle_gamma                90.00
_cell_length_a                   5.632(14)
_cell_length_b                   13.8756(14)
_cell_length_c                   5.5808(11)
_cell_measurement_temperature    296(2)
_cell_volume                     428.5(11)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0565
_cod_database_code               3000186
_cod_hold_until_date             2018-08-25
Katrusiak, A.; Tomkowiak, H.; To be published in CGD  () –; doi:

data_3000187
_journal_name_full               'To be published in CGD'
_chemical_formula_sum            'C3 H6 N2 S'
_chemical_name_systematic
; 
 imidazolidine-2-thione 
;
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.66(5)
_cell_angle_gamma                90.00
_cell_length_a                   5.562(8)
_cell_length_b                   13.7871(9)
_cell_length_c                   5.5542(7)
_cell_measurement_temperature    296(2)
_cell_volume                     418.6(6)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0587
_cod_database_code               3000187
_cod_hold_until_date             2018-08-25
Katrusiak, A.; Tomkowiak, H.; To be published in CGD  () –; doi:

data_3000188
_journal_name_full               'To be published in CGD'
_chemical_formula_sum            'C3 H6 N2 S'
_chemical_name_systematic
; 
 imidazolidine-2-thione 
;
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.60(4)
_cell_angle_gamma                90.00
_cell_length_a                   5.534(7)
_cell_length_b                   13.6963(7)
_cell_length_c                   5.5260(5)
_cell_measurement_temperature    296(2)
_cell_volume                     411.7(5)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0615
_cod_database_code               3000188
_cod_hold_until_date             2018-08-25
Katrusiak, A.; Tomkowiak, H.; To be published in CGD  () –; doi:

data_3000189
_journal_name_full               'To be published in CGD'
_chemical_formula_sum            'C3 H6 N2 S'
_chemical_name_systematic
; 
 imidazolidine-2-thione 
;
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.48(6)
_cell_angle_gamma                90.00
_cell_length_a                   5.514(4)
_cell_length_b                   13.6195(8)
_cell_length_c                   5.505(4)
_cell_measurement_temperature    296(2)
_cell_volume                     406.5(4)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0766
_cod_database_code               3000189
_cod_hold_until_date             2018-08-25
Katrusiak, A.; Tomkowiak, H.; To be published in CGD  () –; doi:

data_3000190
_journal_name_full               'To be published in CGD'
_chemical_formula_sum            'C3 H6 N2 S'
_chemical_name_systematic
; 
 imidazolidine-2-thione 
;
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.44(4)
_cell_angle_gamma                90.00
_cell_length_a                   5.505(7)
_cell_length_b                   13.5756(7)
_cell_length_c                   5.4901(5)
_cell_measurement_temperature    296(2)
_cell_volume                     403.5(5)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0532
_cod_database_code               3000190
_cod_hold_until_date             2018-08-25
Katrusiak, A.; Tomkowiak, H.; To be published in CGD  () –; doi:

data_3000191
_journal_name_full               'To be published in CGD'
_chemical_formula_sum            'C3 H6 N2 S'
_chemical_name_systematic
; 
 imidazolidine-2-thione 
;
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.45(5)
_cell_angle_gamma                90.00
_cell_length_a                   5.487(8)
_cell_length_b                   13.5404(8)
_cell_length_c                   5.4803(6)
_cell_measurement_temperature    296(2)
_cell_volume                     400.4(6)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0525
_cod_database_code               3000191
_cod_hold_until_date             2018-08-25
Asa Toombs; Gordon Miller; To be published in Crystals  () –; doi:

data_3000192
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'Ca2 Ga Pd3'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.6326(8)
_cell_length_b                   5.6326(8)
_cell_length_c                   12.300(2)
_cell_measurement_temperature    293(2)
_cell_volume                     337.95(9)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0414
_cod_database_code               3000192
_cod_hold_until_date             2018-05-27
Asa Toombs; Gordon Miller; To be published in Crystals  () –; doi:

data_3000193
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'Ca2 Ga Pt3'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.5763(13)
_cell_length_b                   5.5763(13)
_cell_length_c                   12.388(3)
_cell_measurement_temperature    293(2)
_cell_volume                     333.60(14)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0403
_cod_database_code               3000193
_cod_hold_until_date             2018-05-27