LMucko/crystallography-open-database huggingface dataset:
X-ray powder diffraction structural characterization of Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic
Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.; Acta Crystallographica Section B 63 (2007) 713–718; doi:10.1107/S0108768107022197

data_2102951
_publ_section_title
;
 X-ray powder diffraction structural characterization of
 Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic
;
_journal_coeditor_code           KD5005
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              713
_journal_page_last               718
_journal_paper_doi               10.1107/S0108768107022197
_journal_volume                  63
_journal_year                    2007
_chemical_formula_analytical     '(Pb0.684 Ba0.294) (Zr0.65 Ti0.35) O3'
_chemical_formula_moiety         'Pb0.7 Ba0.3 Zi0.65 Ti0.35 O3'
_chemical_formula_structural     '(Pb0.7 Ba0.3) (Zr0.65 Ti0.35) O3'
_chemical_formula_sum            'Ba0.3 O3 Pb0.7 Ti0.35 Zr0.65'
_chemical_name_common            'Lead Barium Zirconium Titanium Oxide'
_chemical_name_systematic        ' Lead Barium Zirconium Titanium Oxide'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_length_a                   4.11241(6)
_cell_length_b                   4.11241(6)
_cell_length_c                   4.11241(6)
_cell_measurement_temperature    300
_cell_volume                     69.5487(18)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_method       'theta/2theta step scans'
_diffrn_radiation_monochromator  Si
_diffrn_radiation_type           X-ray
_refine_ls_number_parameters     13
_refine_ls_number_reflns         28
_refine_ls_number_restraints     0
_cod_data_source_file            kd5005.cif
_cod_data_source_block           PBZT_30_300K_cubic
_cod_original_cell_volume        69.5486(18)
_cod_original_sg_symbol_H-M      'P m -3m'
_cod_database_code               2102951
X-ray powder diffraction structural characterization of Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic
Mir, M.; Mascarenhas, Y.P.; Mastelaro, V.R.; Neves, P.P.; Doriguetto, A.C.; Garcia, D.; Lente, M.H.; Eiras, J.A.; Acta Crystallographica Section B 63 (2007) 713–718; doi:10.1107/S0108768107022197

data_2102952
_publ_section_title
;
 X-ray powder diffraction structural characterization of
 Pb~1{-~<i>x</i>}Ba~<i>x~</i>Zr~0.65~Ti~0.35~O~3~ ceramic
;
_journal_coeditor_code           KD5005
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              713
_journal_page_last               718
_journal_paper_doi               10.1107/S0108768107022197
_journal_volume                  63
_journal_year                    2007
_chemical_formula_analytical     '(Pb0.583 Ba0.389) (Zr0.65 Ti0.35) O3'
_chemical_formula_moiety         'Pb0.6 Ba0.4 Zi0.65 Ti0.35 O3'
_chemical_formula_structural     '(Pb0.6 Ba0.4) (Zr0.65 Ti0.35) O3'
_chemical_formula_sum            'Ba0.4 O3 Pb0.6 Ti0.35 Zr0.65'
_chemical_name_common            'Lead Barium Zirconium Titanium Oxide'
_chemical_name_systematic        ' Lead Barium Zirconium Titanium Oxide'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_length_a                   4.11604(2)
_cell_length_b                   4.11604(2)
_cell_length_c                   4.11604(2)
_cell_measurement_temperature    300
_cell_volume                     69.7331(6)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_method       'theta/2theta step scans'
_diffrn_radiation_monochromator  Si
_diffrn_radiation_type           X-ray
_refine_ls_number_parameters     8
_refine_ls_number_reflns         30
_refine_ls_number_restraints     0
_cod_data_source_file            kd5005.cif
_cod_data_source_block           PBZT_40_300K_cubic
_cod_original_cell_volume        69.7328(6)
_cod_original_sg_symbol_H-M      'P m -3m'
_cod_database_code               2102952
Structure and oxygen mobility in mayenite (Ca~12~Al~14~O~33~): a high-temperature neutron powder diffraction study
Boysen, H.; Lerch, M.; Stys, A.; Senyshyn, A.; Acta Crystallographica Section B 63 (2007) 675–682; doi:10.1107/S0108768107030005

data_2102957
_publ_contact_author_address
;Department f\"ur Geo- und Umweltwissenschaften,
Sektion Kristallographie, LMU M\"unchen,
 Am Coulombwall 1, 85748 Garching, Germany
;
_publ_contact_author_email       boysen@lmu.de
_publ_contact_author_fax         498928914015
_publ_contact_author_name        'Hans Boysen'
_publ_contact_author_phone       498928914040
_publ_section_title
;
 Structure and oxygen mobility in mayenite (Ca~12~Al~14~O~33~): a
 high-temperature neutron powder diffraction study
;
_journal_coeditor_code           WS5057
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              675
_journal_page_last               682
_journal_paper_doi               10.1107/S0108768107030005
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'Al14  Ca12  O33'
_chemical_formula_sum            'Al14 Ca12 O33'
_chemical_formula_weight         1386.7
_chemical_name_mineral           mayenite
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0449
_cell_length_b                   12.0449
_cell_length_c                   12.0449
_cell_measurement_temperature    1223
_cell_volume                     1747.469
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      1173
_diffrn_measurement_device_type  'Debye Scherrer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.548
_exptl_absorpt_coefficient_mu    0.001
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    2.6345
_exptl_crystal_F_000             1367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.59
_refine_ls_number_parameters     42
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.0413
_refine_ls_shift/su_mean         0.0103
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0172
_refine_ls_wR_factor_ref         0.0173
_cod_data_source_file            ws5057.cif
_cod_data_source_block           III
_cod_depositor_comments
;
 Renaming the _chemical_name_common data item to _chemical_name_mineral
 and removing the '?' prefix from the data value.

 Antanas Vaitkus,
 2018-08-28
;
_cod_original_cell_volume        1747.462
_cod_original_sg_symbol_Hall     'I -4bd;2ab;3'
_cod_database_code               2102957
Rietveld refinement of a wrong crystal structure
Buchsbaum, Christian; Schmidt, Martin U.; Acta Crystallographica Section B 63 (2007) 926–932; doi:10.1107/S0108768107050823

data_2102963
_publ_contact_author_address
;Prof. Dr. Martin U. Schmidt
Institut f\"ur Anorganische und Analytische Chemie
Johann Wolfgang Goethe-Universit\"at Frankfurt
Max-von-Laue-Str. 7
D-60438 Frankfurt am Main
;
_publ_contact_author_email       m.schmidt@chemie.uni-frankfurt.de
_publ_contact_author_fax         '+49 (69) 798 29235'
_publ_contact_author_name        'Martin U. Schmidt'
_publ_contact_author_phone       '+49 (69) 798 29171'
_publ_section_title
;
 Rietveld refinement of a wrong crystal structure
;
_journal_coeditor_code           AV5092
_journal_date_accepted           2007-10-16
_journal_date_recd_electronic    2007-07-04
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              926
_journal_page_last               932
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768107050823
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'C20 H12 N2 O2'
_chemical_formula_weight         314.34
_chemical_name_common            Quinacridone
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.58(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   6.6661(10)
_cell_length_b                   3.8680(5)
_cell_length_c                   27.386(5)
_cell_volume                     694.13(19)
_computing_structure_refinement  GSAS
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_refine_ls_goodness_of_fit_all   9.94
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_restraints     83
_refine_ls_shift/su_max          3.68
_refine_ls_shift/su_mean         0.38
_reflns_number_observed          0
_cod_data_source_file            av5092.cif
_cod_data_source_block           BETA_MIT_GAMMA_publ
_cod_original_cell_volume        694.14(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2102963
Crystal chemistry of mimetite, Pb~10~(AsO~4~)~6~Cl~1.48~O~0.26~, and finnemanite, Pb~10~(AsO~3~)~6~Cl~2~
Baikie, T; Ferraris, C; Klooster, W.T; Madhavi, S; Pramana, S.S; Pring, A; Schmidt, G; White, T.J; Acta Crystallographica Section B 64 (2008) 34–41; doi:10.1107/S0108768107066402

data_2103090
_publ_section_title
;
 Crystal chemistry of mimetite, Pb~10~(AsO~4~)~6~Cl~1.48~O~0.26~, and
 finnemanite, Pb~10~(AsO~3~)~6~Cl~2~
;
_journal_coeditor_code           LM5013
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              34
_journal_page_last               41
_journal_paper_doi               10.1107/S0108768107066402
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'As6 Cl2 O18 Pb10'
_chemical_formula_weight         2880.43
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   10.2972(6)
_cell_length_b                   10.2972(6)
_cell_length_c                   7.0690(6)
_cell_measurement_reflns_used    255
_cell_measurement_temperature    298
_cell_volume                     649.12(8)
_computing_cell_refinement       'TOPAS (Bruker, 2005)'
_computing_data_collection       local
_computing_data_reduction        'TOPAS (Bruker, 2005)'
_computing_molecular_graphics
;ATOMS (Shape, 2004),
GFOURIER (Gonzales-Platas, J. & Rodriguez-Carvajal, J. (2006)
;
_computing_structure_refinement  'TOPAS (Bruker, 2005)'
_computing_structure_solution    'TOPAS (Bruker, 2005)'
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  local
_diffrn_radiation_monochromator  'Ge 115'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.8834
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_exptl_absorpt_coefficient_mu    0.0099
_exptl_crystal_density_diffrn    7.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             288.5
_refine_ls_goodness_of_fit_all   0.86
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     20
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            lm5013.cif
_cod_data_source_block           As6Cl2O18Pb10
_cod_original_formula_sum        As6Cl2O18Pb10
_cod_database_code               2103090
Crystal chemistry of mimetite, Pb~10~(AsO~4~)~6~Cl~1.48~O~0.26~, and finnemanite, Pb~10~(AsO~3~)~6~Cl~2~
Baikie, T; Ferraris, C; Klooster, W.T; Madhavi, S; Pramana, S.S; Pring, A; Schmidt, G; White, T.J; Acta Crystallographica Section B 64 (2008) 34–41; doi:10.1107/S0108768107066402

data_2103091
_publ_section_title
;
 Crystal chemistry of mimetite, Pb~10~(AsO~4~)~6~Cl~1.48~O~0.26~, and
 finnemanite, Pb~10~(AsO~3~)~6~Cl~2~
;
_journal_coeditor_code           LM5013
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              34
_journal_page_last               41
_journal_paper_doi               10.1107/S0108768107066402
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'As6 Cl1.48 O24.26 Pb10'
_chemical_formula_weight         2962.160
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   10.2055(2)
_cell_length_b                   10.2055(2)
_cell_length_c                   7.4483(2)
_cell_measurement_reflns_used    255
_cell_measurement_temperature    298
_cell_volume                     671.83(3)
_computing_cell_refinement       'TOPAS (Bruker, 2005)'
_computing_data_collection       'Shimadzu XRD 6000'
_computing_data_reduction        'TOPAS (Bruker, 2005)'
_computing_molecular_graphics
;ATOMS (Shape, 2004),
GFOURIER (Gonzales-Platas, J. & Rodriguez-Carvajal, J. (2006)
;
_computing_structure_refinement  'TOPAS (Bruker, 2005)'
_computing_structure_solution    'TOPAS (Bruker, 2005)'
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  local
_diffrn_radiation_monochromator  'Ge 115'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.8834
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_exptl_absorpt_coefficient_mu    0.0099
_exptl_crystal_density_diffrn    7.3215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             288.5
_refine_ls_goodness_of_fit_all   0.65
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     45
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            lm5013.cif
_cod_data_source_block           As6Cl1.48O24.26Pb10_298K
_cod_original_formula_sum        As6Cl1.48O24.26Pb10
_cod_database_code               2103091
Crystal chemistry of mimetite, Pb~10~(AsO~4~)~6~Cl~1.48~O~0.26~, and finnemanite, Pb~10~(AsO~3~)~6~Cl~2~
Baikie, T; Ferraris, C; Klooster, W.T; Madhavi, S; Pramana, S.S; Pring, A; Schmidt, G; White, T.J; Acta Crystallographica Section B 64 (2008) 34–41; doi:10.1107/S0108768107066402

data_2103092
_publ_section_title
;
 Crystal chemistry of mimetite, Pb~10~(AsO~4~)~6~Cl~1.48~O~0.26~, and
 finnemanite, Pb~10~(AsO~3~)~6~Cl~2~
;
_journal_coeditor_code           LM5013
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              34
_journal_page_last               41
_journal_paper_doi               10.1107/S0108768107066402
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'As6 Cl1.48 O24.26 Pb10'
_chemical_formula_weight         2962.160
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   10.2224(3)
_cell_length_b                   10.2224(3)
_cell_length_c                   7.4494(2)
_cell_measurement_reflns_used    255
_cell_measurement_temperature    373
_cell_volume                     674.15(3)
_computing_cell_refinement       'TOPAS (Bruker, 2005)'
_computing_data_collection       'Shimadzu XRD 6000'
_computing_data_reduction        'TOPAS (Bruker, 2005)'
_computing_molecular_graphics
;ATOMS (Shape, 2004),
GFOURIER (Gonzales-Platas, J. & Rodriguez-Carvajal, J. (2006)
;
_computing_structure_refinement  'TOPAS (Bruker, 2005)'
_computing_structure_solution    'TOPAS (Bruker, 2005)'
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  local
_diffrn_radiation_monochromator  'Ge 115'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.8834
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_exptl_absorpt_coefficient_mu    0.0099
_exptl_crystal_density_diffrn    7.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             288.5
_refine_ls_goodness_of_fit_all   0.63
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     48
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            lm5013.cif
_cod_data_source_block           As6Cl1.48O24.26Pb10_373K
_cod_original_formula_sum        As6Cl1.48O24.26Pb10
_cod_database_code               2103092
Crystal chemistry of mimetite, Pb~10~(AsO~4~)~6~Cl~1.48~O~0.26~, and finnemanite, Pb~10~(AsO~3~)~6~Cl~2~
Baikie, T; Ferraris, C; Klooster, W.T; Madhavi, S; Pramana, S.S; Pring, A; Schmidt, G; White, T.J; Acta Crystallographica Section B 64 (2008) 34–41; doi:10.1107/S0108768107066402

data_2103093
_publ_section_title
;
 Crystal chemistry of mimetite, Pb~10~(AsO~4~)~6~Cl~1.48~O~0.26~, and
 finnemanite, Pb~10~(AsO~3~)~6~Cl~2~
;
_journal_coeditor_code           LM5013
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              34
_journal_page_last               41
_journal_paper_doi               10.1107/S0108768107066402
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'As6 Cl1.48 O24.26 Pb10'
_chemical_formula_weight         2962.160
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   10.2323(3)
_cell_length_b                   10.2323(3)
_cell_length_c                   7.4533(2)
_cell_measurement_reflns_used    255
_cell_measurement_temperature    423
_cell_volume                     675.81(3)
_computing_cell_refinement       'TOPAS (Bruker, 2005)'
_computing_data_collection       'Shimadzu XRD 6000'
_computing_data_reduction        'TOPAS (Bruker, 2005)'
_computing_molecular_graphics
;ATOMS (Shape, 2004),
GFOURIER (Gonzales-Platas, J. & Rodriguez-Carvajal, J. (2006)
;
_computing_structure_refinement  'TOPAS (Bruker, 2005)'
_computing_structure_solution    'TOPAS (Bruker, 2005)'
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  local
_diffrn_radiation_monochromator  'Ge 115'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.8834
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_exptl_absorpt_coefficient_mu    0.0099
_exptl_crystal_density_diffrn    7.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             288.5
_refine_ls_goodness_of_fit_all   0.65
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     48
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            lm5013.cif
_cod_data_source_block           As6Cl1.48O24.26Pb10_423K
_cod_original_cell_volume        675.82(3)
_cod_original_formula_sum        As6Cl1.48O24.26Pb10
_cod_database_code               2103093