LMucko/crystallography-open-database huggingface dataset:
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_1566086
_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            'Ba1.796 Cu3 O6.71 Pr1.204'
_chemical_formula_weight         714.28
_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                   3.879217
_cell_length_b                   3.924227
_cell_length_c                   11.742106
_cell_volume                     178.749
_exptl_crystal_density_diffrn    6.6355
_cod_data_source_file            PrBa2Cu3O7-d_Q_Orthorhombic.cif
_cod_data_source_block           Pr123orthoQ
_cod_database_code               1566086
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_1566087
_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            'Ba2 Cu3 O7.89 Pr'
_chemical_formula_weight         732.44
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_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                   3.9046(4)
_cell_length_b                   3.9046(4)
_cell_length_c                   11.66447(8)
_cell_volume                     177.84(3)
_exptl_crystal_density_diffrn    6.8390
_cod_data_source_file            PrBa2Cu3O8-d_1C_Tetragonal.cif
_cod_data_source_block           Pr123tetra1C
_cod_original_cell_volume        177.839
_cod_database_code               1566087
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_1566088
_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            'Ba2 Cu3 O7.871 Pr'
_chemical_formula_weight         732.13
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_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                   3.906076
_cell_length_b                   3.906076
_cell_length_c                   11.666979
_cell_volume                     178.008
_exptl_crystal_density_diffrn    6.8296
_cod_data_source_file            PrBa2Cu3O8-d_5C_Tetragonal.cif
_cod_data_source_block           Pr123tetra5C
_cod_database_code               1566088
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_1566089
_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            'Ba2 Cu3 O7.577 Pr'
_chemical_formula_weight         727.43
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_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                   3.902195
_cell_length_b                   3.902195
_cell_length_c                   11.750499
_cell_volume                     178.926
_exptl_crystal_density_diffrn    6.7510
_cod_data_source_file            PrBa2Cu3O8-d_Q_Tetragonal.cif
_cod_data_source_block           Pr123tetraQ
_cod_database_code               1566089
A study on Ti-doped Fe3O4 anode for Li ion battery using machine learning, electrochemical and distribution function of relaxation times (DFRTs) analyses
Paul, Tanmoy; Scientific Reports  (2022) 4851–; doi:

data_3000327
_publ_section_title
;
 A study on Ti-doped Fe3O4 anode for Li ion battery using machine
 learning, electrochemical and distribution function of relaxation times
 (DFRTs) analyses
;
_journal_name_full               'Scientific Reports'
_journal_page_first              4851
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' Fe3 O4'
_chemical_formula_sum            'Fe3 O4'
_chemical_formula_weight         231.53
_chemical_name_systematic
; 
iron oxide
;
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   8.39912
_cell_length_b                   8.39912
_cell_length_c                   8.39912
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     592.518
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type
; 
Unknown 
;
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'cu K\a'
_refine_ls_number_parameters     8
_refine_ls_number_reflns         32
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            11.0044
_cod_data_source_file            Cubic-Fe3O4-Ti2O3.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;Extending hold period by 12 months (from 2022-03-22 to 2023-03-22)

 Releasing structure 3000327 into public domain as published material.
;
_cod_original_cell_volume        592.519
_cod_original_sg_symbol_H-M      '-F 4vw 2vw 3'
_cod_database_code               3000327
A study on Ti-doped Fe3O4 anode for Li ion battery using machine learning, electrochemical and distrib analyses
Paul, Tanmoy; Scientific Reports  (2022) 4851–; doi:

data_3000328
_publ_section_title
;
 A study on Ti-doped Fe3O4 anode for Li ion battery using machine
 learning, electrochemical and distrib analyses
;
_journal_name_full               'Scientific Reports'
_journal_page_first              4851
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' Fe3 O4'
_chemical_formula_sum            'Fe3 O4'
_chemical_formula_weight         231.53
_chemical_name_systematic
; 
iron oxide
;
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   2.8202
_cell_length_b                   9.4378
_cell_length_c                   9.3820
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     249.716
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type
; 
Unknown 
;
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'cu K\a'
_refine_ls_number_parameters     8
_refine_ls_number_reflns         32
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            11.0044
_cod_data_source_file            Ortho-Fe3O4_-Ti2O3.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;Extending hold period by 12 months (from 2022-03-22 to 2023-03-22)

 Releasing structure 3000328 into public domain as published material.
;
_cod_original_cell_volume        249.715856
_cod_original_sg_symbol_H-M      'P b c m'
_cod_database_code               3000328
Structure modeling and quantitative X-ray diffraction of C-(A)-S-H
Mesecke, Karsten; Warr, Laurence N.; Malorny, Winfried; Journal of Applied Crystallography 55 (2022) –; doi:10.1107/S1600576721012668

data_2300690
_publ_section_title
;
 Structure modeling and quantitative X-ray diffraction of C-(A)-S-H
;
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S1600576721012668
_journal_volume                  55
_journal_year                    2022
_chemical_formula_sum            'Ca2.86 H7.67 O10.92 Si2.2'
_chemical_formula_weight         358.78
_chemical_name_common            'nanocrystalline calcium silicate hydrate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   200
_cell_length_b                   3.675
_cell_length_c                   100
_cell_measurement_temperature    295
_cell_volume                     73500.000
_computing_data_collection       'Diffrac Comander (Bruker AXS)'
_computing_structure_refinement  'TOPAS (Bruker AXS)'
_diffrn_ambient_temperature      295
_diffrn_detector_type            'Linear position sensitive detector'
_diffrn_measurement_device_type  LynxEye
_diffrn_radiation_monochromator  none
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_method    'not measured'
_pd_block_diffractogram_id       C-S-H_20_corundum
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        70
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        4594
_pd_meas_scan_method             cont
_pd_prep_pressure                1000
_pd_prep_temperature             458
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        61
_pd_proc_2theta_range_min        14
_pd_proc_ls_background_function  'Chebyshev polynomial 4th order'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     'fundamental parameter approach'
_pd_spec_mounting                ' packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              25
_pd_spec_size_equat              25
_pd_spec_size_thick              1
_cod_data_source_file            vb5025sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        73500
_cod_database_code               2300690
Cynarine monohydrate from synchrotron powder X-ray diffraction data
Kaduk, James A.; Boaz, Nicholas C.; Markun, Emma L.; Gindhart, Amy M.; Blanton, Thomas N.; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S2053229622000687

data_2022528
_publ_section_title
;
 Cynarine monohydrate from synchrotron powder X-ray diffraction data
;
_journal_coeditor_code           CU3179
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622000687
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          C25H26O13
_chemical_formula_sum            'C25 H26 O13'
_chemical_formula_weight         534.47
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'created in GSAS-II'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.98
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.88110
_cell_length_b                   15.36080
_cell_length_c                   5.59340
_cell_volume                     1188.149
_cod_data_source_file            cu3179sup1.cif
_cod_data_source_block           cynarine_5_VASP.cif
_cod_original_cell_volume        1188.15
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2022528
Ag2Mo2O7: an oxide solid-state Ag+ electrolyte
Yan, Weixin; Zhu, Dongmei; Wang, Zhaofeng; Xia, Yunhao; Gui, Dong-Yun; Luo, Fa; Wang, Chun-Hai; RSC Advances 12 (2022) 3494–3499; doi:10.1039/D1RA07097E

data_7244306
_publ_section_title
;
 Ag2Mo2O7: an oxide solid-state Ag+ electrolyte
;
_journal_issue                   6
_journal_name_full               'RSC Advances'
_journal_page_first              3494
_journal_page_last               3499
_journal_paper_doi               10.1039/D1RA07097E
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'Ag2 Mo2 O7'
_chemical_formula_weight         519.62
_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_H-M   'P -1'
_cell_angle_alpha                110.4285(13)
_cell_angle_beta                 93.1670(13)
_cell_angle_gamma                113.5086(14)
_cell_formula_units_Z            2
_cell_length_a                   6.09721(10)
_cell_length_b                   7.50731(16)
_cell_length_c                   7.6779(2)
_cell_volume                     294.172(12)
_cod_data_source_file            d1ra07097e1.cif
_cod_data_source_block           Ag2Mo2O7
_cod_original_cell_volume        294.171(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7244306
Polymorphism and optical, magnetic and thermal properties of the either phyllo- or inosilicate-analogous borosulfate Cu[B<sub>2</sub>(SO<sub>4</sub>)<sub>4</sub>].
Hämmer, Matthias; Pielnhofer, Florian; Janka, Oliver; Takahashi, Hirotaka; Gross, Peter; Pöttgen, Rainer; Höppe, Henning A; Dalton transactions (Cambridge, England : 2003) 51 (2022) 3104–3115; doi:10.1039/d1dt04090a

data_7709384
_publ_section_title
;
 Polymorphism and optical, magnetic and thermal properties of the either
 phyllo- or inosilicate-analogous borosulfate
 Cu[B<sub>2</sub>(SO<sub>4</sub>)<sub>4</sub>].
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3104
_journal_page_last               3115
_journal_paper_doi               10.1039/d1dt04090a
_journal_volume                  51
_journal_year                    2022
_chemical_formula_sum            'B2 Cu O16 S4'
_chemical_formula_weight         469.422
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2021-04-08
_audit_creation_method           SHELXL-2014/7
_audit_update_record             2021-04-08
_cell_angle_alpha                90.000
_cell_angle_beta                 125.056(12)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   17.662(8)
_cell_length_b                   5.3362(30)
_cell_length_c                   14.541(10)
_cell_volume                     1121.8(11)
_refine_ls_R_factor_all          0.029
_cod_data_source_file            d1dt04090a10.cif
_cod_data_source_block           mo_PN259_0m
_cod_depositor_comments
'Adding full bibliography for 7709384--7709391.cif.'
_cod_original_sg_symbol_Hall     -C_2yc
_cod_original_formula_sum        'Cu S4 O16 B2'
_cod_database_code               7709384
Polymorphism and optical, magnetic and thermal properties of the either phyllo- or inosilicate-analogous borosulfate Cu[B<sub>2</sub>(SO<sub>4</sub>)<sub>4</sub>].
Hämmer, Matthias; Pielnhofer, Florian; Janka, Oliver; Takahashi, Hirotaka; Gross, Peter; Pöttgen, Rainer; Höppe, Henning A; Dalton transactions (Cambridge, England : 2003) 51 (2022) 3104–3115; doi:10.1039/d1dt04090a

data_7709385
_publ_section_title
;
 Polymorphism and optical, magnetic and thermal properties of the either
 phyllo- or inosilicate-analogous borosulfate
 Cu[B<sub>2</sub>(SO<sub>4</sub>)<sub>4</sub>].
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3104
_journal_page_last               3115
_journal_paper_doi               10.1039/d1dt04090a
_journal_volume                  51
_journal_year                    2022
_chemical_formula_sum            'B2 Cu O16 S4'
_chemical_formula_weight         469.400
_chemical_name_common
;
Cupperborosulfate

;
_chemical_name_systematic
;
CuB2S4O16

;
_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_creation_date             2021-04-08
_audit_creation_method           'Olex2 1.2'
_audit_update_record             2021-04-08
_cell_angle_alpha                73.478(3)
_cell_angle_beta                 71.050(2)
_cell_angle_gamma                86.133(2)
_cell_formula_units_Z            1
_cell_length_a                   5.2917(3)
_cell_length_b                   7.3594(3)
_cell_length_c                   8.0350(5)
_cell_volume                     283.63(3)
_refine_ls_R_factor_all          0.043
_cod_data_source_file            d1dt04090a1.cif
_cod_data_source_block           CuB2S4O16
_cod_depositor_comments
'Adding full bibliography for 7709384--7709391.cif.'
_cod_original_cell_volume        283.6(0)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7709385
Ag, Cu, Hg, Pt, Sb and Te substitutions in the synthetic analogue of palladseite, Pd17Se15: an experimental mineralogical study
Frantisek Laufek; Anna Vymazalova; Marek Tuhy; Journal of GeoSciences 66 (2021) 205–213; doi:10.3190/jgeosci.333

data_1566208
_publ_section_title
;
 Ag, Cu, Hg, Pt, Sb and Te substitutions in the synthetic analogue of
 palladseite, Pd17Se15: an experimental mineralogical study
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              205
_journal_page_last               213
_journal_paper_doi               10.3190/jgeosci.333
_journal_volume                  66
_journal_year                    2021
_chemical_formula_sum            'Ag3 Pd33.515 Se30'
_chemical_formula_weight         6259.055
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_Int_Tables_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                   10.6773(1)
_cell_length_b                   10.6773(1)
_cell_length_c                   10.6773(1)
_cell_volume                     1217.26(2)
_cod_data_source_file            jgeosci.333_ESM_palladseite.cif
_cod_data_source_block           Structure-1
_cod_original_cell_volume        1217.3(0)
_cod_original_sg_symbol_Hall     -P_4_2_3
_cod_database_code               1566208
Ag, Cu, Hg, Pt, Sb and Te substitutions in the synthetic analogue of palladseite, Pd17Se15: an experimental mineralogical study
Frantisek Laufek; Anna Vymazalova; Marek Tuhy; Journal of GeoSciences 66 (2021) 205–213; doi:10.3190/jgeosci.333

data_1566209
_publ_section_title
;
 Ag, Cu, Hg, Pt, Sb and Te substitutions in the synthetic analogue of
 palladseite, Pd17Se15: an experimental mineralogical study
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              205
_journal_page_last               213
_journal_paper_doi               10.3190/jgeosci.333
_journal_volume                  66
_journal_year                    2021
_chemical_formula_sum            'Cu2.803 Pd33.456 Se30'
_chemical_formula_weight         6107.276
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.6317(1)
_cell_length_b                   10.6317(1)
_cell_length_c                   10.6317(1)
_cell_volume                     1201.73(2)
_cod_data_source_file            jgeosci.333_ESM_palladseite.cif
_cod_data_source_block           Structure-2
_cod_original_cell_volume        1201.7(0)
_cod_original_sg_symbol_Hall     -P_4_2_3
_cod_database_code               1566209