LMucko/crystallography-open-database huggingface dataset:
Phosphinate MOF formed from tetratopic ligands as high proton conductivity materials
Matous Kloda; Jan Hynek; Petr Brazda; Tomas Plechacek; Petr Chalupsky; Jan Rohlicek; Jan Demel; To be published in Journal of Materials Chemistry A  () –; doi:

data_3000326
_publ_section_title
;
 Phosphinate MOF formed from tetratopic ligands as high proton
 conductivity materials
;
_journal_name_full
'To be published in Journal of Materials Chemistry A'
_chemical_formula_sum            'C38 H40 Fe0.667 O8 P4'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   27.8429
_cell_length_b                   27.8429
_cell_length_c                   9.047
_cell_measurement_temperature    100
_cell_volume                     6073.851
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_refine_ls_goodness_of_fit_gt    0.00
_refine_ls_goodness_of_fit_ref   2.03
_refine_ls_R_factor_all          0.4303
_refine_ls_R_factor_gt           0.1488
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1883
_cod_database_code               3000326
_cod_hold_until_date             2022-05-10
Molecule-like cluster magnetism and cationic order in the new hexagonal perovskite Ba4Sn1.1Mn2.9O12
Wu, Junkun; Yan, Xiaohui; Guo, Wenbin; Wang, Xiaoming; Yin, Congling; Kuang, Xiaojun; RSC Advances 11 (2021) 40235–40242; doi:10.1039/D1RA07841K

data_7244083
_publ_section_title
;
 Molecule-like cluster magnetism and cationic order in the new hexagonal
 perovskite Ba4Sn1.1Mn2.9O12
;
_journal_issue                   63
_journal_name_full               'RSC Advances'
_journal_page_first              40235
_journal_page_last               40242
_journal_paper_doi               10.1039/D1RA07841K
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'Ba4 Mn2.9 O12 Sn1.1'
_chemical_formula_weight         1031.23
_chemical_name_mineral           'ordered hexagonal perovskite'
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_update_record
;
2021-10-21 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.72904(3)
_cell_length_b                   5.72904(3)
_cell_length_c                   28.1637(3)
_cell_measurement_reflns_used    488
_cell_measurement_temperature    298
_cell_measurement_theta_max      60
_cell_measurement_theta_min      2.5
_cell_volume                     800.542(10)
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measurement_device_type  'PANalytical XPERT-PRO'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1
_diffrn_reflns_number            3904
_exptl_crystal_description       dark
_cod_data_source_file            d1ra07841k1.cif
_cod_data_source_block           Ba40Sn11Mn29O120
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        800.54(1)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        Ba4Sn1.1Mn2.9O12
_cod_database_code               7244083
A new iron-phosphate compound (Fe7P11O38) obtained by pyrophosphate stoichiometric glass devitrification
Goj, Pawel; Wajda, Aleksandra; Blachowski, Artur; Stoch, Pawel; Scientific Reports 11 (2021) 22957–; doi:10.1038/s41598-021-02471-0

data_1565813
_publ_section_title
;
 A new iron-phosphate compound (Fe7P11O38) obtained by pyrophosphate
 stoichiometric glass devitrification
;
_journal_issue                   1
_journal_name_full               'Scientific Reports'
_journal_page_first              22957
_journal_paper_doi               10.1038/s41598-021-02471-0
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'Fe7 O38 P11'
_chemical_formula_weight         1339.61
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   14.4504(16)
_cell_length_b                   14.4504(16)
_cell_length_c                   7.42607(23)
_cell_measurement_temperature    300
_cell_volume                     1342.9(2)
_exptl_crystal_density_diffrn    3.3129
_pd_phase_name                   'Fe7 O38 P11'
_cod_data_source_file            Fe7_O38_P11.cif
_cod_data_source_block           Fe7_O38_P11
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_cell_measurement_temperature' value '300 K' was changed
to '300' -- the value should be numeric and without a unit
designator.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        1342.92(18)
_cod_database_code               1565813
BaAl<sub>2</sub>O<sub>4</sub>:Eu<sup>2+</sup>-Al<sub>2</sub>O<sub>3</sub> ceramics for wide range optical temperature sensing.
Yin, Xiaomeng; Lin, Hui; Zhang, Dawei; Hong, Ruijin; Tao, Chunxian; Han, Zhaoxia; Zhou, Shengming; Zhang, Zhi-Jun; Zheng, Guanhaoije; Dalton transactions (Cambridge, England : 2003) 51 (2022) 1784–1790; doi:10.1039/d1dt03416b

data_7709140
_publ_section_title
;
 BaAl<sub>2</sub>O<sub>4</sub>:Eu<sup>2+</sup>-Al<sub>2</sub>O<sub>3</sub>
 ceramics for wide range optical temperature sensing.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1784
_journal_page_last               1790
_journal_paper_doi               10.1039/d1dt03416b
_journal_volume                  51
_journal_year                    2022
_chemical_formula_structural     'Ba Al2 O4'
_chemical_formula_sum            'Al2 Ba O4'
_chemical_name_systematic        'Barium Dialuminium Oxide'
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_Int_Tables_number      173
_symmetry_space_group_name_H-M   'P 63'
_audit_creation_date             1980/01/01
_audit_update_record             2005/10/01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            8
_cell_length_a                   10.47
_cell_length_b                   10.47
_cell_length_c                   8.819
_cell_volume                     837.227
_refine_ls_R_factor_all          0.12
_cod_data_source_file            d1dt03416b1.cif
_cod_data_source_block           10036-ICSD
_cod_depositor_comments          'Adding full bibliography for 7709140.cif.'
_cod_original_cell_volume        837.23
_cod_original_formula_sum        'Al2 Ba1 O4'
_cod_database_code               7709140
Use of a miniature diamond-anvil cell in a joint X-ray and neutron high-pressure study on copper sulfate pentahydrate
Novelli, Giulia; Kamenev, Konstantin V.; Maynard-Casely, Helen E.; Parsons, Simon; McIntyre, Garry J.; IUCrJ 9 (2022) 73–85; doi:10.1107/S2052252521010708

data_1565851
_publ_section_title
;
 Use of a miniature diamond-anvil cell in a joint X-ray and neutron
 high-pressure study on copper sulfate pentahydrate
;
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first              73
_journal_page_last               85
_journal_paper_doi               10.1107/S2052252521010708
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety         'Cu H8 O8 S, H2 O'
_chemical_formula_sum            'Cu H10 O9 S'
_chemical_formula_weight         249.69
_chemical_name_common            'blue vitriol'
_chemical_name_systematic        'copper(II) sulfate pentahydrate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2020-12-12
_cell_angle_alpha                77.308
_cell_angle_beta                 82.353
_cell_angle_gamma                72.640
_cell_formula_units_Z            2
_cell_length_a                   5.9523
_cell_length_b                   6.1001
_cell_length_c                   10.6470
_cell_measurement_temperature    295(2)
_cell_volume                     359.016
_computing_structure_refinement  'TOPAS-Academic version 6 (Coelho, 2018)'
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1522
_refine_ls_number_restraints     0
_refine_ls_wR_factor_ref         0.1756
_oxford_refine_ls_r_factor_ref   0.2470
_cod_data_source_file            fs5200.cif
_cod_data_source_block           XNcuso4h2o_0.71GPa
_cod_original_cell_volume        359.02
_cod_database_code               1565851
Use of a miniature diamond-anvil cell in a joint X-ray and neutron high-pressure study on copper sulfate pentahydrate
Novelli, Giulia; Kamenev, Konstantin V.; Maynard-Casely, Helen E.; Parsons, Simon; McIntyre, Garry J.; IUCrJ 9 (2022) 73–85; doi:10.1107/S2052252521010708

data_1565852
_publ_section_title
;
 Use of a miniature diamond-anvil cell in a joint X-ray and neutron
 high-pressure study on copper sulfate pentahydrate
;
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first              73
_journal_page_last               85
_journal_paper_doi               10.1107/S2052252521010708
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety         'Cu H8 O8 S, H2 O'
_chemical_formula_sum            'Cu H10 O9 S'
_chemical_formula_weight         249.69
_chemical_name_common            'blue vitriol'
_chemical_name_systematic        'copper(II) sulfate pentahydrate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2020-12-12
_cell_angle_alpha                77.308
_cell_angle_beta                 82.353
_cell_angle_gamma                72.640
_cell_formula_units_Z            2
_cell_length_a                   5.9523
_cell_length_b                   6.1001
_cell_length_c                   10.6470
_cell_measurement_reflns_used    2094
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     359.016
_computing_structure_refinement  'TOPAS-Academic version 6 (Coelho, 2018)'
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1522
_refine_ls_number_restraints     0
_refine_ls_wR_factor_ref         0.1585
_oxford_refine_ls_r_factor_ref   0.1112
_cod_data_source_file            fs5200.cif
_cod_data_source_block           Xcuso4h2o_jointR_0.71GPa
_cod_original_cell_volume        359.02
_cod_database_code               1565852
Peculiarities of Phase Formation in Mn-based NASICON Systems: The Case of Na1+2xMnxTi2-x(PO4)3(0.0<=x<=1.5)
Snarskis, G; Pilipavicius, J; Gryaznov, D; Mikoliunaite, L; Vilciauskas, L; Chemistry of Materials 33 (2021) 8394–8403; doi:10.1021/acs.chemmater.1c02775

data_4004055
_publ_section_title
;
 Peculiarities of Phase Formation in Mn-based NASICON Systems: The Case of
 Na1+2xMnxTi2-x(PO4)3(0.0<=x<=1.5)
;
_journal_coden_ASTM              CMATEX
_journal_name_full               'Chemistry of Materials'
_journal_page_first              8394
_journal_page_last               8403
_journal_paper_doi               10.1021/acs.chemmater.1c02775
_journal_volume                  33
_journal_year                    2021
_chemical_formula_structural     'Na3 Mn Ti (P O4)3'
_chemical_formula_sum            'Mn2 Na6 O24 P6 Ti2'
_chemical_name_systematic
;
Trisodium manganese(II) titanium(IV) phosphate 
;
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 124.8061(28)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.2567(30)
_cell_length_b                   8.89520(20)
_cell_length_c                   8.8314(11)
_cell_volume                     984.1(2)
_exptl_crystal_density_diffrn    3.0827
_refine_ls_R_factor_all          0.07020
_cod_data_source_file            NMTP3113-COD.cif
_cod_data_source_block           NMTP-l
_cod_original_cell_volume        984.086(21)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4004055
Site preference of fluoride anion and potential ionic conductivity in fluorapatites A5(VO4)3F (A = Pb, Sr, and Ba)
Oka, K.; Nishiki, W.; Takasu, M.; Noma, N.; Iwasaki, M.; Journal of the Ceramic Society of Japan 130 (2022) 35–38; doi:10.2109/jcersj2.130.P1-1

data_1565928
_publ_section_title
;
 Site preference of fluoride anion and potential ionic conductivity in
 fluorapatites A5(VO4)3F (A = Pb, Sr, and Ba)
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              35
_journal_page_last               38
_journal_paper_doi               10.2109/jcersj2.130.P1-1
_journal_volume                  130
_journal_year                    2022
_chemical_formula_sum            'Ba5 F O12 V3'
_chemical_name_common            Ba(VO4)3F
_chemical_name_mineral           'apatite analogue'
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            2
_cell_length_a                   10.43080(5)
_cell_length_b                   10.43080(5)
_cell_length_c                   7.86002(4)
_cell_volume                     740.610(6)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Ba5VO43F.cif
_cod_data_source_block           Ba5V3O12F
_cod_original_cell_volume        740.609911
_cod_original_formula_sum        'Ba5 V3 O12 F1'
_cod_database_code               1565928
Site preference of fluoride anion and potential ionic conductivity in fluorapatites A5(VO4)3F (A = Pb, Sr, and Ba)
Oka, K.; Nishiki, W.; Takasu, M.; Noma, N.; Iwasaki, M.; Journal of the Ceramic Society of Japan 130 (2022) 35–38; doi:10.2109/jcersj2.130.P1-1

data_1565929
_publ_section_title
;
 Site preference of fluoride anion and potential ionic conductivity in
 fluorapatites A5(VO4)3F (A = Pb, Sr, and Ba)
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              35
_journal_page_last               38
_journal_paper_doi               10.2109/jcersj2.130.P1-1
_journal_volume                  130
_journal_year                    2022
_chemical_formula_sum            'F O12 Sr5 V3'
_chemical_name_common            Sr(VO4)3F
_chemical_name_mineral           'apatite analogue'
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            2
_cell_length_a                   10.01267(7)
_cell_length_b                   10.01267(7)
_cell_length_c                   7.43169(4)
_cell_volume                     645.235(7)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Sr5VO43F.cif
_cod_data_source_block           Sr5V3O12F
_cod_original_cell_volume        645.23516
_cod_original_formula_sum        'Sr5 V3 O12 F1'
_cod_database_code               1565929
Site preference of fluoride anion and potential ionic conductivity in fluorapatites A5(VO4)3F (A = Pb, Sr, and Ba): Pb(VO4)3F
Oka, K.; Nishiki, W.; Takasu, M.; Noma, N.; Iwasaki, M.; Journal of the Ceramic Society of Japan 130 (2022) 35–38; doi:10.2109/jcersj2.130.P1-1

data_1565930
_publ_section_title
;
 Site preference of fluoride anion and potential ionic conductivity in
 fluorapatites A5(VO4)3F (A = Pb, Sr, and Ba): Pb(VO4)3F
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              35
_journal_page_last               38
_journal_paper_doi               10.2109/jcersj2.130.P1-1
_journal_volume                  130
_journal_year                    2022
_chemical_formula_sum            'F O12 Pb5 V3'
_chemical_name_common            Pb(VO4)3F
_chemical_name_mineral           'apatite analogue'
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            2
_cell_length_a                   10.10647(15)
_cell_length_b                   10.10647(15)
_cell_length_c                   7.35582(8)
_cell_volume                     650.670(15)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Pb5VO43F.cif
_cod_data_source_block           Pb5V3O12F
_cod_original_cell_volume        650.669916
_cod_original_formula_sum        'Pb5 V3 O12 F1'
_cod_database_code               1565930
Structural, morphological properties and phase stabilisation criteria of the calcia-zirconia system
Kumar, Ankit; Kumar, Pravin; Dhaliwal, A. S.; Advances in Applied Ceramics 120 (2021) 307–318; doi:10.1080/17436753.2021.1978266

data_1565991
_publ_section_title
;
 Structural, morphological properties and phase stabilisation criteria of
 the calcia-zirconia system
;
_journal_issue                   5-8
_journal_name_full               'Advances in Applied Ceramics'
_journal_page_first              307
_journal_page_last               318
_journal_paper_doi               10.1080/17436753.2021.1978266
_journal_volume                  120
_journal_year                    2021
_chemical_formula_sum            'Ca0.16 O1.86 Zr0.86'
_chemical_name_systematic        'Ca0.16 Zr0.86 O1.86'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.13178534
_cell_length_b                   5.13178534
_cell_length_c                   5.13178534
_cell_volume                     135.147
_cod_data_source_file            Ca0.16Zr0.84O1.84_CIF.cif
_cod_data_source_block
/var/www/html/cod/tmp/uploads/1642417806.2062-47AE698E48A0FB74.cif
_cod_original_cell_volume        135.1467
_cod_database_code               1565991
Synthesis and Characterization of Praseodymium Cuprates Compounds as Innovative and Efficient Oxygen Electrode for IT-SOFCs
Cordaro, Giulio; Flura, Aurelien; Donazzi, Alessandro; Pelosato, Renato; Mauvy, Fabrice; Cristiani, Cinzia; Dotelli, Giovanni; Grenier, Jean-Claude; ECS Transaction 41 (2019) 1279–1289; doi:

data_1566084
_publ_contact_author_email       giulio.cordaro@polimi.it
_publ_contact_author_name        'Giulio Cordaro'
_publ_section_title
;
 Synthesis and Characterization of Praseodymium Cuprates Compounds as
 Innovative and Efficient Oxygen Electrode for IT-SOFCs
;
_journal_name_full               'ECS Transaction'
_journal_page_first              1279
_journal_page_last               1289
_journal_volume                  41
_journal_year                    2019
_chemical_formula_sum            'Ba1.663 Cu3 O6.784 Pr1.337'
_chemical_formula_weight         715.95
_space_group_IT_number           47
_space_group_name_Hall           '-P 2 2'
_space_group_name_H-M_alt        'P m m m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      47
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.861598
_cell_length_b                   3.923924
_cell_length_c                   11.70814
_cell_volume                     177.409
_exptl_crystal_density_diffrn    6.7013
_cod_data_source_file            PrBa2Cu3O7-d_1C_Orthorhombic.cif
_cod_data_source_block           Pr123ortho1C
_cod_database_code               1566084
Synthesis and Characterization of Praseodymium Cuprates Compounds as Innovative and Efficient Oxygen Electrode for IT-SOFCs
Cordaro, Giulio; Flura, Aurelien; Donazzi, Alessandro; Pelosato, Renato; Mauvy, Fabrice; Cristiani, Cinzia; Dotelli, Giovanni; Grenier, Jean-Claude; ECS Transaction 41 (2019) 1279–1289; doi:

data_1566085
_publ_contact_author_email       giulio.cordaro@polimi.it
_publ_contact_author_name        'Giulio Cordaro'
_publ_section_title
;
 Synthesis and Characterization of Praseodymium Cuprates Compounds as
 Innovative and Efficient Oxygen Electrode for IT-SOFCs
;
_journal_name_full               'ECS Transaction'
_journal_page_first              1279
_journal_page_last               1289
_journal_volume                  41
_journal_year                    2019
_chemical_formula_sum            'Ba1.709 Cu3 O6.745 Pr1.291'
_chemical_formula_weight         715.16
_space_group_IT_number           47
_space_group_name_Hall           '-P 2 2'
_space_group_name_H-M_alt        'P m m m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      47
_symmetry_space_group_name_Hall  '-P 2 2'
_symmetry_space_group_name_H-M   'P m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.866281
_cell_length_b                   3.925154
_cell_length_c                   11.709071
_cell_volume                     177.694
_exptl_crystal_density_diffrn    6.6832
_cod_data_source_file            PrBa2Cu3O7-d_5C_Orthorhombic.cif
_cod_data_source_block           Pr123ortho5C
_cod_database_code               1566085