LMucko/crystallography-open-database huggingface dataset:
Properties of LaCo(1-t)Cr(t)O3. IV. Structure and Magnetism
Tilset, B. Gilbu; Fjellvag, H.; Kjekshus, A.; Hauback, B. C.; Acta Chemica Scandinavica 52 (1998) 733–744; doi:10.3891/acta.chem.scand.52-0733

data_1543523
_publ_section_title
;
 Properties of LaCo(1-t)Cr(t)O3. IV. Structure and Magnetism
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              733
_journal_page_last               744
_journal_paper_doi               10.3891/acta.chem.scand.52-0733
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'Co0.1 Cr0.9 La O3'
_chemical_formula_weight         239.593
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_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                   5.4697(5)
_cell_length_b                   7.7529(11)
_cell_length_c                   5.5118(6)
_cell_volume                     233.73(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.825
_exptl_crystal_density_diffrn    6.809
_cod_data_source_file            Acta-Chem-Scand-1998-52-733-744-3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
Neutron powder diffraction
Thermal parameters and R values not provided in the paper
;
_cod_database_code               1543523
Properties of LaCo(1-t)Cr(t)O3. IV. Structure and Magnetism
Tilset, B. Gilbu; Fjellvag, H.; Kjekshus, A.; Hauback, B. C.; Acta Chemica Scandinavica 52 (1998) 733–744; doi:10.3891/acta.chem.scand.52-0733

data_1543524
_publ_section_title
;
 Properties of LaCo(1-t)Cr(t)O3. IV. Structure and Magnetism
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              733
_journal_page_last               744
_journal_paper_doi               10.3891/acta.chem.scand.52-0733
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'Cr La O3'
_chemical_formula_weight         238.9
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_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                   5.4718(5)
_cell_length_b                   7.7491(12)
_cell_length_c                   5.5093(9)
_cell_volume                     233.60(6)
_diffrn_ambient_temperature      11
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.825
_exptl_crystal_density_diffrn    6.793
_cod_data_source_file            Acta-Chem-Scand-1998-52-733-744-4.cif
_cod_data_source_block           4
_cod_depositor_comments
;
Neutron powder diffraction
Thermal parameters and R values not provided in the paper
;
_cod_database_code               1543524
Properties of LaCo(1-t)Cr(t)O3. IV. Structure and Magnetism
Tilset, B. Gilbu; Fjellvag, H.; Kjekshus, A.; Hauback, B. C.; Acta Chemica Scandinavica 52 (1998) 733–744; doi:10.3891/acta.chem.scand.52-0733

data_1543525
_publ_section_title
;
 Properties of LaCo(1-t)Cr(t)O3. IV. Structure and Magnetism
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              733
_journal_page_last               744
_journal_paper_doi               10.3891/acta.chem.scand.52-0733
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'Cr La O3'
_chemical_formula_weight         238.9
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_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                   5.4828(5)
_cell_length_b                   7.7692(10)
_cell_length_c                   5.5217(6)
_cell_volume                     235.21(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.825
_exptl_crystal_density_diffrn    6.747
_cod_data_source_file            Acta-Chem-Scand-1998-52-733-744-5.cif
_cod_data_source_block           5
_cod_depositor_comments
;
Neutron powder diffraction
Thermal parameters and R values not provided in the paper
;
_cod_database_code               1543525
Calcium tartrate anhydrous form I
Armel Le Bail; Personal communication to COD  (2016) –; doi:

data_3500039
_publ_section_title
;
 Calcium tartrate anhydrous form I
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2016
_chemical_formula_sum            'C4 H5 Ca O6'
_chemical_formula_weight         189.157
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   6.86394
_cell_length_b                   7.76619
_cell_length_c                   12.06935
_cell_measurement_temperature    293
_cell_volume                     643.377
_computing_structure_refinement  FULLPROF
_computing_structure_solution    ESPOIR
_diffrn_ambient_temperature      293
_diffrn_radiation_source         CuK\a
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     1.54178
_exptl_special_details
; 
Synthesis:
190 C - 1 heure - 15 mL ethanol
Acide tartrique : 3.10-3 mole  soit 0.4503 g
NaOH (6 mol/L, soit 12 g dans 50 mL) : 3.10-3 mole soit 1 mL
CaCl2.2H2O : 3.10-3 mole  soit 0.4410 g

Powder diffraction - routine pattern... 2008
The low quality pattern allowed to solve the structure
(ESPOIR software), but the refinement without constraint
is of low quality, as a consequence of the low quality
pattern - anyway the structure is there...
;
_pd_meas_2theta_range_inc        0.017000
_pd_meas_2theta_range_max        53.00000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        2825
_pd_proc_2theta_range_inc        0.017000
_pd_proc_2theta_range_max        52.9919
_pd_proc_2theta_range_min        4.9919
_pd_proc_ls_prof_R_factor        4.8780
_pd_proc_ls_prof_wR_expected     3.8148
_pd_proc_ls_prof_wR_factor       6.9567
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     35
_refine_ls_number_reflns         207
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            10.2796
_cod_data_source_file            vincent1s.cif
_cod_data_source_block           CaC4H4O6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_cell_volume        643.37677
_cod_database_code               3500039
_cod_database_fobs_code 3500039
Ewa Patyk-Kazmierczak; Warren, M.; Allan, D.; Andrzej Katrusiak; To be published  () –; doi:

data_3000056
_journal_name_full               'To be published'
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_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_length_a                   23.432(3)
_cell_length_b                   9.4425(11)
_cell_length_c                   6.8835(9)
_cell_measurement_temperature    295.1(3)
_cell_volume                     1523.0(3)
_diffrn_ambient_temperature      295.1(3)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0857
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.2182
_cod_database_code               3000056
_cod_hold_until_date             2017-05-30
Ewa Patyk-Kazmierczak; Warren, M.; Allan, D.; Andrzej Katrusiak; To be published  () –; doi:

data_3000057
_journal_name_full               'To be published'
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_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_length_a                   23.400(4)
_cell_length_b                   9.4345(13)
_cell_length_c                   6.8808(11)
_cell_measurement_temperature    250.00(10)
_cell_volume                     1519.1(4)
_diffrn_ambient_temperature      250.00(10)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0905
_refine_ls_wR_factor_gt          0.2106
_refine_ls_wR_factor_ref         0.2367
_cod_database_code               3000057
_cod_hold_until_date             2017-05-30
Ewa Patyk-Kazmierczak; Warren, M.; Allan, D.; Andrzej Katrusiak; To be published  () –; doi:

data_3000058
_journal_name_full               'To be published'
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_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_length_a                   23.352(4)
_cell_length_b                   9.4208(15)
_cell_length_c                   6.8757(13)
_cell_measurement_temperature    199.95(10)
_cell_volume                     1512.6(5)
_diffrn_ambient_temperature      199.95(10)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0892
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2282
_cod_database_code               3000058
_cod_hold_until_date             2017-05-30
Ewa Patyk-Kazmierczak; Warren, M.; Allan, D.; Andrzej Katrusiak; To be published  () –; doi:

data_3000059
_journal_name_full               'To be published'
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_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_length_a                   23.326(5)
_cell_length_b                   9.3974(17)
_cell_length_c                   6.8696(14)
_cell_measurement_temperature    150.1(3)
_cell_volume                     1505.8(5)
_diffrn_ambient_temperature      150.1(3)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0870
_refine_ls_wR_factor_gt          0.1893
_refine_ls_wR_factor_ref         0.2098
_cod_database_code               3000059
_cod_hold_until_date             2017-05-30
Patyk-Kazmierczak, E.; Warren, M.; Allan, D.; Andrzej Katrusiak; To be published  () –; doi:

data_3000060
_journal_name_full               'To be published'
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_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_length_a                   23.14(2)
_cell_length_b                   9.3447(9)
_cell_length_c                   6.8365(9)
_cell_measurement_temperature    295(2)
_cell_volume                     1478.3(13)
_diffrn_ambient_pressure         500000
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1402
_cod_database_code               3000060
_cod_hold_until_date             2017-05-30
Patyk-Kazmierczak, E.; Warren, M.; Allan, D.; Andrzej Katrusiak; To be published  () –; doi:

data_3000061
_journal_name_full               'To be published'
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_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_length_a                   22.93(11)
_cell_length_b                   9.244(5)
_cell_length_c                   6.808(6)
_cell_measurement_temperature    295(2)
_cell_volume                     1443(7)
_diffrn_ambient_pressure         1000000
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.0962
_refine_ls_wR_factor_gt          0.2700
_refine_ls_wR_factor_ref         0.2969
_cod_database_code               3000061
_cod_hold_until_date             2017-05-30
Patyk-Kazmierczak, E.; Warren, M.; Allan, D.; Andrzej Katrusiak; To be published  () –; doi:

data_3000062
_journal_name_full               'To be published'
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_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_length_a                   22.66(2)
_cell_length_b                   9.1990(9)
_cell_length_c                   6.7829(8)
_cell_measurement_temperature    295(2)
_cell_volume                     1413.9(13)
_diffrn_ambient_pressure         1610000
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1864
_cod_database_code               3000062
_cod_hold_until_date             2017-05-30
Patyk-Kazmierczak, E.; Warren, M.; Allan, D.; Andrzej Katrusiak; To be published  () –; doi:

data_3000063
_journal_name_full               'To be published'
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_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_length_a                   22.38(3)
_cell_length_b                   9.1047(9)
_cell_length_c                   6.7256(8)
_cell_measurement_temperature    295(2)
_cell_volume                     1370.4(18)
_diffrn_ambient_pressure         2160000
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1386
_cod_database_code               3000063
_cod_hold_until_date             2017-05-30
Patyk-Kazmierczak, E.; Warren, M.; Allan, D.; Andrzej Katrusiak; To be published  () –; doi:

data_3000064
_journal_name_full               'To be published'
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_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_length_a                   22.17(3)
_cell_length_b                   9.0674(14)
_cell_length_c                   6.7123(11)
_cell_measurement_temperature    295(2)
_cell_volume                     1349.3(19)
_diffrn_ambient_pressure         2490000
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1288
_cod_database_code               3000064
_cod_hold_until_date             2017-05-30
Patyk-Kazmierczak, E.; Warren, M.; Allan, D.; Andrzej Katrusiak; To be published  () –; doi:

data_3000065
_journal_name_full               'To be published'
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_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_length_a                   22.09(2)
_cell_length_b                   9.0351(11)
_cell_length_c                   6.6903(8)
_cell_measurement_temperature    295(2)
_cell_volume                     1335.3(12)
_diffrn_ambient_pressure         3000000
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1342
_cod_database_code               3000065
_cod_hold_until_date             2017-05-30
Patyk-Kazmierczak, E.; Warren, M.; Allan, D.; Andrzej Katrusiak; To be published  () –; doi:

data_3000066
_journal_name_full               'To be published'
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_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_length_a                   21.93(3)
_cell_length_b                   9.0066(14)
_cell_length_c                   6.6839(11)
_cell_measurement_temperature    295(2)
_cell_volume                     1320.2(18)
_diffrn_ambient_pressure         3420000
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1255
_cod_database_code               3000066
_cod_hold_until_date             2017-05-30
Patyk-Kazmierczak, E.; Warren, M.; Allan, D.; Andrzej Katrusiak; To be published  () –; doi:

data_3000067
_journal_name_full               'To be published'
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_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_length_a                   21.90(3)
_cell_length_b                   8.9676(11)
_cell_length_c                   6.6585(9)
_cell_measurement_temperature    295(2)
_cell_volume                     1307.7(18)
_diffrn_ambient_pressure         4000000
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1501
_cod_database_code               3000067
_cod_hold_until_date             2017-05-30
Patyk-Kazmierczak, E.; Warren, M.; Allan, D.; Andrzej Katrusiak; To be published  () –; doi:

data_3000068
_journal_name_full               'To be published'
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_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_length_a                   21.71(5)
_cell_length_b                   8.9486(17)
_cell_length_c                   6.639(2)
_cell_measurement_temperature    295(2)
_cell_volume                     1290(3)
_diffrn_ambient_pressure         4390000
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1225
_cod_database_code               3000068
_cod_hold_until_date             2017-05-30
Patyk-Kazmierczak, E.; Warren, M.; Allan, D.; Andrzej Katrusiak; To be published  () –; doi:

data_3000069
_journal_name_full               'To be published'
_chemical_formula_sum            'C6 H12 O6'
_chemical_name_common            '\a-D-mannose '
_chemical_name_systematic        \a-D-mannopyranose
_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_length_a                   21.66(8)
_cell_length_b                   8.915(2)
_cell_length_c                   6.625(4)
_cell_measurement_temperature    295(2)
_cell_volume                     1279(5)
_diffrn_ambient_pressure         4710000
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1364
_cod_database_code               3000069
_cod_hold_until_date             2017-05-30