LMucko/crystallography-open-database huggingface dataset:
Structural investigations on Pb (Zrx Ti1-x) O3 solid solutions using the X-ray Rietveld method
Joseph, J.; Vimala, T.M.; Sivasubramanian, V.; Murthy, V.R.K.; Journal of Materials Science 35 (2000) 1571–1575; doi:

data_1521261
_publ_section_title
;
 Structural investigations on Pb (Zrx Ti1-x) O3 solid solutions using the
 X-ray Rietveld method
;
_journal_name_full               'Journal of Materials Science'
_journal_page_first              1571
_journal_page_last               1575
_journal_volume                  35
_journal_year                    2000
_chemical_formula_sum            'O3 Pb Ti0.6 Zr0.4'
_chemical_name_systematic        'Pb (Zr0.4 Ti0.6) O3'
_space_group_IT_number           99
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.0081
_cell_length_b                   4.0081
_cell_length_c                   4.1341
_cell_volume                     66.414
_citation_journal_id_ASTM        JMTSAS
_cod_data_source_file            Joseph_JMTSAS_2000_1587.cif
_cod_data_source_block           O3Pb1Ti0.6Zr0.4
_cod_original_cell_volume        66.41376
_cod_original_formula_sum        'O3 Pb1 Ti0.6 Zr0.4'
_cod_database_code               1521261
Crystal structure and magnetic properties of B-site ordered perovskite-type oxides A2 Cu B' O6 (A = Ba, Sr; B'= W, Te)
Iwanaga, D.; Itoh, M.; Inaguma, Y.; Journal of Solid State Chemistry 147 (1999) 291–295; doi:

data_1521262
_publ_section_title
;
 Crystal structure and magnetic properties of B-site ordered
 perovskite-type oxides A2 Cu B' O6 (A = Ba, Sr; B'= W, Te)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              291
_journal_page_last               295
_journal_volume                  147
_journal_year                    1999
_chemical_formula_sum            'Ba2 Cu O6 Te'
_chemical_name_systematic        'Ba2 Cu (Te O6)'
_space_group_IT_number           87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.5903
_cell_length_b                   5.5903
_cell_length_c                   8.6426
_cell_volume                     270.094
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Iwanaga_JSSCBI_1999_306.cif
_cod_data_source_block           Ba2Cu1O6Te1
_cod_original_cell_volume        270.0938
_cod_original_formula_sum        'Ba2 Cu1 O6 Te1'
_cod_database_code               1521262
Structural investigations on Pb (Zrx Ti1-x) O3 solid solutions using the X-ray Rietveld method
Joseph, J.; Sivasubramanian, V.; Vimala, T.M.; Murthy, V.R.K.; Journal of Materials Science 35 (2000) 1571–1575; doi:

data_1521263
_publ_section_title
;
 Structural investigations on Pb (Zrx Ti1-x) O3 solid solutions using the
 X-ray Rietveld method
;
_journal_name_full               'Journal of Materials Science'
_journal_page_first              1571
_journal_page_last               1575
_journal_volume                  35
_journal_year                    2000
_chemical_formula_sum            'O3 Pb Ti0.6 Zr0.4'
_chemical_name_systematic        'Pb (Zr0.4 Ti0.6) O3'
_space_group_IT_number           160
_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_formula_units_Z            3
_cell_length_a                   5.739
_cell_length_b                   5.739
_cell_length_c                   14.1339
_cell_volume                     403.149
_citation_journal_id_ASTM        JMTSAS
_cod_data_source_file            Joseph_JMTSAS_2000_1588.cif
_cod_data_source_block           O3Pb1Ti0.6Zr0.4
_cod_original_cell_volume        403.1485
_cod_original_formula_sum        'O3 Pb1 Ti0.6 Zr0.4'
_cod_database_code               1521263
Synthesis and electrical properties of Ba2 Nb5-x Zrx O9
Iwasaki, K.; Takizawa, H.; Uheda, K.; Shimada, M.; Endo, T.; Journal of Alloys Compd. 308 (2000) 109–114; doi:

data_1521264
_publ_section_title
;
 Synthesis and electrical properties of Ba2 Nb5-x Zrx O9
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              109
_journal_page_last               114
_journal_volume                  308
_journal_year                    2000
_chemical_formula_sum            'Ba2 Nb5 O9'
_space_group_IT_number           123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.171
_cell_length_b                   4.171
_cell_length_c                   12.226
_cell_volume                     212.699
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            Iwasaki_JALCEU_2000_1397.cif
_cod_data_source_block           Ba2Nb5O9
_cod_original_cell_volume        212.6987
_cod_database_code               1521264
Structural investigations on Pb (Zrx Ti1-x) O3 solid solutions using the X-ray Rietveld method
Joseph, J.; Murthy, V.R.K.; Sivasubramanian, V.; Vimala, T.M.; Journal of Materials Science 35 (2000) 1571–1575; doi:

data_1521265
_publ_section_title
;
 Structural investigations on Pb (Zrx Ti1-x) O3 solid solutions using the
 X-ray Rietveld method
;
_journal_name_full               'Journal of Materials Science'
_journal_page_first              1571
_journal_page_last               1575
_journal_volume                  35
_journal_year                    2000
_chemical_formula_sum            'O3 Pb Ti0.47 Zr0.53'
_chemical_name_systematic        'Pb (Zr0.53 Ti0.47) O3'
_space_group_IT_number           99
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.0353
_cell_length_b                   4.0353
_cell_length_c                   4.1312
_cell_volume                     67.271
_citation_journal_id_ASTM        JMTSAS
_cod_data_source_file            Joseph_JMTSAS_2000_1589.cif
_cod_data_source_block           O3Pb1Ti0.47Zr0.53
_cod_original_cell_volume        67.27099
_cod_original_formula_sum        'O3 Pb1 Ti0.47 Zr0.53'
_cod_database_code               1521265
Structural investigations on Pb (Zrx Ti1-x) O3 solid solutions using the X-ray Rietveld method
Joseph, J.; Vimala, T.M.; Sivasubramanian, V.; Murthy, V.R.K.; Journal of Materials Science 35 (2000) 1571–1575; doi:

data_1521266
_publ_section_title
;
 Structural investigations on Pb (Zrx Ti1-x) O3 solid solutions using the
 X-ray Rietveld method
;
_journal_name_full               'Journal of Materials Science'
_journal_page_first              1571
_journal_page_last               1575
_journal_volume                  35
_journal_year                    2000
_chemical_formula_sum            'O3 Pb Ti0.47 Zr0.53'
_chemical_name_systematic        'Pb (Zr0.53 Ti0.47) O3'
_space_group_IT_number           160
_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_formula_units_Z            6
_cell_length_a                   5.7651
_cell_length_b                   5.7651
_cell_length_c                   14.184
_cell_volume                     408.266
_citation_journal_id_ASTM        JMTSAS
_cod_data_source_file            Joseph_JMTSAS_2000_1591.cif
_cod_data_source_block           O3Pb1Ti0.47Zr0.53
_cod_original_cell_volume        408.2658
_cod_original_formula_sum        'O3 Pb1 Ti0.47 Zr0.53'
_cod_database_code               1521266
Structural investigations on the (Ba, Sr) (Zr, Ti) O3 system
Joseph, J.; Murthy, V.R.K.; Raju, J.; Vimala, T.M.; Journal of Physics D, Applied Physics 32 (1999) 1049–1057; doi:

data_1521267
_publ_section_title
;
 Structural investigations on the (Ba, Sr) (Zr, Ti) O3 system
;
_journal_name_full               'Journal of Physics D, Applied Physics'
_journal_page_first              1049
_journal_page_last               1057
_journal_volume                  32
_journal_year                    1999
_chemical_formula_sum            'Ba0.256 O3 Sr0.744 Ti'
_chemical_name_systematic        '(Ba0.256 Sr0.744) Ti O3'
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.9247
_cell_length_b                   3.9247
_cell_length_c                   3.9247
_cell_volume                     60.453
_citation_journal_id_ASTM        JPAPBE
_cod_data_source_file            Joseph_JPAPBE_1999_189.cif
_cod_data_source_block           Ba0.256O3Sr0.744Ti1
_cod_original_cell_volume        60.45322
_cod_original_formula_sum        'Ba0.256 O3 Sr0.744 Ti1'
_cod_database_code               1521267
Structural investigations on the (Ba, Sr) (Zr, Ti) O3 system
Joseph, J.; Vimala, T.M.; Raju, J.; Murthy, V.R.K.; Journal of Physics D, Applied Physics 32 (1999) 1049–1057; doi:

data_1521268
_publ_section_title
;
 Structural investigations on the (Ba, Sr) (Zr, Ti) O3 system
;
_journal_name_full               'Journal of Physics D, Applied Physics'
_journal_page_first              1049
_journal_page_last               1057
_journal_volume                  32
_journal_year                    1999
_chemical_formula_sum            'Ba0.25 O3 Sr0.749 Ti0.715 Zr0.283'
_chemical_name_systematic        '(Ba0.25 Sr0.749) (Zr0.283 Ti0.715) O3'
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.9849
_cell_length_b                   3.9849
_cell_length_c                   3.9849
_cell_volume                     63.278
_citation_journal_id_ASTM        JPAPBE
_cod_data_source_file            Joseph_JPAPBE_1999_190.cif
_cod_data_source_block           Ba0.25O3Sr0.749Ti0.715Zr0.283
_cod_original_cell_volume        63.27793
_cod_database_code               1521268
Structural investigations on the (Ba, Sr) (Zr, Ti) O3 system
Joseph, J.; Vimala, T.M.; Raju, J.; Murthy, V.R.K.; Journal of Physics D, Applied Physics 32 (1999) 1049–1057; doi:

data_1521269
_publ_section_title
;
 Structural investigations on the (Ba, Sr) (Zr, Ti) O3 system
;
_journal_name_full               'Journal of Physics D, Applied Physics'
_journal_page_first              1049
_journal_page_last               1057
_journal_volume                  32
_journal_year                    1999
_chemical_formula_sum            'Ba0.272 O3 Sr0.728 Ti0.597 Zr0.403'
_chemical_name_systematic        '(Ba0.272 Sr0.728) (Zr0.403 Ti0.597) O3'
_space_group_IT_number           123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.0184
_cell_length_b                   4.0184
_cell_length_c                   4.0084
_cell_volume                     64.726
_citation_journal_id_ASTM        JPAPBE
_cod_data_source_file            Joseph_JPAPBE_1999_191.cif
_cod_data_source_block           Ba0.272O3Sr0.728Ti0.597Zr0.403
_cod_original_cell_volume        64.7258
_cod_database_code               1521269
Structural investigations on the (Ba, Sr) (Zr, Ti) O3 system
Joseph, J.; Vimala, T.M.; Raju, J.; Murthy, V.R.K.; Journal of Physics D, Applied Physics 32 (1999) 1049–1057; doi:

data_1521270
_publ_section_title
;
 Structural investigations on the (Ba, Sr) (Zr, Ti) O3 system
;
_journal_name_full               'Journal of Physics D, Applied Physics'
_journal_page_first              1049
_journal_page_last               1057
_journal_volume                  32
_journal_year                    1999
_chemical_formula_sum            'Ba0.262 O3 Sr0.738 Ti0.487 Zr0.513'
_chemical_name_systematic        '(Ba0.262 Sr0.738) (Zr0.513 Ti0.487) O3'
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2c 2c'
_symmetry_space_group_name_H-M   'I b m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7312
_cell_length_b                   5.6651
_cell_length_c                   8.1106
_cell_volume                     263.334
_citation_journal_id_ASTM        JPAPBE
_cod_data_source_file            Joseph_JPAPBE_1999_192.cif
_cod_data_source_block           Ba0.262O3Sr0.738Ti0.487Zr0.513
_cod_original_cell_volume        263.3335
_cod_original_sg_symbol_Hall     '-I 2b 2 (z,x,y)'
_cod_database_code               1521270
Structural investigations on the (Ba, Sr) (Zr, Ti) O3 system
Joseph, J.; Raju, J.; Vimala, T.M.; Murthy, V.R.K.; Journal of Physics D, Applied Physics 32 (1999) 1049–1057; doi:

data_1521271
_publ_section_title
;
 Structural investigations on the (Ba, Sr) (Zr, Ti) O3 system
;
_journal_name_full               'Journal of Physics D, Applied Physics'
_journal_page_first              1049
_journal_page_last               1057
_journal_volume                  32
_journal_year                    1999
_chemical_formula_sum            'Ba0.273 O3 Sr0.727 Ti0.344 Zr0.656'
_chemical_name_systematic        '(Ba0.273 Sr0.727) (Zr0.656 Ti0.344) O3'
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2c 2c'
_symmetry_space_group_name_H-M   'I b m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7731
_cell_length_b                   5.727
_cell_length_c                   8.0968
_cell_volume                     267.701
_citation_journal_id_ASTM        JPAPBE
_cod_data_source_file            Joseph_JPAPBE_1999_193.cif
_cod_data_source_block           Ba0.273O3Sr0.727Ti0.344Zr0.656
_cod_original_cell_volume        267.7008
_cod_original_sg_symbol_Hall     '-I 2b 2 (z,x,y)'
_cod_database_code               1521271
Structural investigations on the (Ba, Sr) (Zr, Ti) O3 system
Joseph, J.; Vimala, T.M.; Murthy, V.R.K.; Raju, J.; Journal of Physics D, Applied Physics 32 (1999) 1049–1057; doi:

data_1521272
_publ_section_title
;
 Structural investigations on the (Ba, Sr) (Zr, Ti) O3 system
;
_journal_name_full               'Journal of Physics D, Applied Physics'
_journal_page_first              1049
_journal_page_last               1057
_journal_volume                  32
_journal_year                    1999
_chemical_formula_sum            'Ba0.27 O3 Sr0.729 Ti0.202 Zr0.802'
_chemical_name_systematic        '(Ba0.27 Sr0.729) (Zr0.802 Ti0.202) O3'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8241
_cell_length_b                   5.778
_cell_length_c                   8.1622
_cell_volume                     274.671
_citation_journal_id_ASTM        JPAPBE
_cod_data_source_file            Joseph_JPAPBE_1999_194.cif
_cod_data_source_block           Ba0.27O3Sr0.729Ti0.202Zr0.802
_cod_original_cell_volume        274.6715
_cod_original_sg_symbol_Hall     '-P 2ac 2n (z,x,y)'
_cod_database_code               1521272
Structural investigations on the (Ba, Sr) (Zr, Ti) O3 system
Joseph, J.; Vimala, T.M.; Raju, J.; Murthy, V.R.K.; Journal of Physics D, Applied Physics 32 (1999) 1049–1057; doi:

data_1521273
_publ_section_title
;
 Structural investigations on the (Ba, Sr) (Zr, Ti) O3 system
;
_journal_name_full               'Journal of Physics D, Applied Physics'
_journal_page_first              1049
_journal_page_last               1057
_journal_volume                  32
_journal_year                    1999
_chemical_formula_sum            'Ba0.269 O3 Sr0.731 Ti0.099 Zr0.901'
_chemical_name_systematic        '(Ba0.269 Sr0.731) (Zr0.901 Ti0.099) O3'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.838
_cell_length_b                   5.8025
_cell_length_c                   8.1972
_cell_volume                     277.680
_citation_journal_id_ASTM        JPAPBE
_cod_data_source_file            Joseph_JPAPBE_1999_195.cif
_cod_data_source_block           Ba0.269O3Sr0.731Ti0.099Zr0.901
_cod_original_cell_volume        277.6801
_cod_original_sg_symbol_Hall     '-P 2ac 2n (z,x,y)'
_cod_database_code               1521273
Structural investigations on the (Ba, Sr) (Zr, Ti) O3 system
Joseph, J.; Vimala, T.M.; Raju, J.; Murthy, V.R.K.; Journal of Physics D, Applied Physics 32 (1999) 1049–1057; doi:

data_1521274
_publ_section_title
;
 Structural investigations on the (Ba, Sr) (Zr, Ti) O3 system
;
_journal_name_full               'Journal of Physics D, Applied Physics'
_journal_page_first              1049
_journal_page_last               1057
_journal_volume                  32
_journal_year                    1999
_chemical_formula_sum            'Ba0.267 O3 Sr0.733 Ti0.021 Zr0.979'
_chemical_name_systematic        '(Ba0.267 Sr0.733) (Zr0.979 Ti0.021) O3'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8412
_cell_length_b                   5.8463
_cell_length_c                   8.2485
_cell_volume                     281.681
_citation_journal_id_ASTM        JPAPBE
_cod_data_source_file            Joseph_JPAPBE_1999_196.cif
_cod_data_source_block           Ba0.267O3Sr0.733Ti0.021Zr0.979
_cod_original_cell_volume        281.6814
_cod_original_sg_symbol_Hall     '-P 2ac 2n (z,x,y)'
_cod_database_code               1521274
New High-Pressure Polymorph of the Nonlinear Optical Crystal BaTeMo2O9
Yu, Dehong; Sun, Dehui; Avdeev, Maxim; Wu, Qian; Tian, Xiangxin; Gu, Qinfen; Tao, Xutang; Crystal Growth & Design 15 (2015) 3110–; doi:10.1021/acs.cgd.5b00421

data_4513375
_publ_section_title
;
 New High-Pressure Polymorph of the Nonlinear Optical Crystal BaTeMo2O9
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3110
_journal_paper_doi               10.1021/acs.cgd.5b00421
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'Ba Mo2 O9 Te'
_chemical_formula_weight         600.80
_chemical_name_systematic        ' ?'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2c'
_symmetry_space_group_name_H-M   'P 1 1 21'
_audit_creation_date             2015-04-28T15:19
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2015-04-28T15:19  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                89.0(12)
_cell_formula_units_Z            8
_cell_length_a                   14.55(17)
_cell_length_b                   5.47(8)
_cell_length_c                   17.40(20)
_cell_measurement_temperature    300
_cell_volume                     1385(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      300
_diffrn_radiation_wavelength     0.620500
_pd_block_id
2015-04-28T15:19|GAMMA-BTM_4GPA_phase1|BTM-alpha-004-gama||
_pd_phase_name                   gamma-BTM_4GPa
_refine_ls_goodness_of_fit_all   89.76
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_restraints     119
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            cg5b00421_si_003.cif
_cod_data_source_block           GAMMA-BTM_4GPA_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (322
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (518
times).

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        1385(29)
_cod_database_code               4513375
Nb2O5and Ta2O5Thin Films from Polyoxometalate Precursors: A Single Proton Makes a Difference
Fullmer, Lauren B.; Mansergh, Ryan H.; Zakharov, Lev N.; Keszler, Douglas A.; Nyman, May; Crystal Growth & Design 15 (2015) 3885–; doi:10.1021/acs.cgd.5b00508

data_4513376
_publ_section_title
;
 Nb2O5and Ta2O5Thin Films from Polyoxometalate Precursors: A Single Proton
 Makes a Difference
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3885
_journal_paper_doi               10.1021/acs.cgd.5b00508
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C20 H63 N5 Nb6 O25'
_chemical_formula_weight         1331.210
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2015-03-17
_audit_creation_method           SHELXL-2014
_audit_update_record             2015-03-17
_cell_angle_alpha                67.008(8)
_cell_angle_beta                 76.671(8)
_cell_angle_gamma                84.904(9)
_cell_formula_units_Z            2
_cell_length_a                   13.719(6)
_cell_length_b                   14.024(7)
_cell_length_c                   16.390(8)
_cell_volume                     2825(2)
_refine_ls_R_factor_all          0.135
_cod_data_source_file            cg5b00508_si_003.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 4513376.cif.'
_cod_original_cell_volume        2824.7(20)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               4513376