LMucko/crystallography-open-database huggingface dataset:
Structure Refinements of the Layered Intergrowth Phases Sb^III^Sb^V <i>x^</i><i>A</i>~1{-~<i>x</i>}TiO~6~ (<i>x</i>≃0, <i>A</i> = Ta, Nb) Using Synchrotron X-ray Powder Diffraction Data
Ling, Christopher; Thompson, John G.; Schmid, Siegbert; Cookson, David; Withers, Ray L.; Acta Crystallographica Section B 53 (1997) 861–869; doi:10.1107/S0108768197007787

data_2101928
_publ_section_title
;
 Structure Refinements of the Layered Intergrowth Phases Sb^III^Sb^V
 <i>x^</i><i>A</i>~1{-~<i>x</i>}TiO~6~ (<i>x</i>\\simeq 0, <i>A</i> =
 Ta, Nb) Using Synchrotron X-ray Powder Diffraction Data
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              861
_journal_page_last               869
_journal_paper_doi               10.1107/S0108768197007787
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'Nb O6 Sb Ti'
_chemical_formula_weight         358.56
_chemical_name_systematic
;
antimony niobium titanium oxide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.1159(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6009(2)
_cell_length_b                   4.82702(6)
_cell_length_c                   5.49330(6)
_cell_measurement_temperature    293
_cell_volume                     440.110(9)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'image plates'
_diffrn_measurement_method       'Debye-Scherrer camera'
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.2618
_exptl_absorpt_coefficient_mu    46.74
_exptl_absorpt_correction_type   'empirical (GSAS)'
_refine_ls_goodness_of_fit_all   19.51
_refine_ls_number_parameters     47
_cod_data_source_file            ab0373.cif
_cod_data_source_block           A=Nb
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Sb Nb Ti O6'
_cod_database_code               2101928
Neutron Diffraction Study of the Ambient-Pressure, Rutile-Type and the High-Pressure, CaCl~2~-Type Phases of Ruthenium Dioxide
Haines, J.; Léger, J. M.; Schulte, O.; Hull, S.; Acta Crystallographica Section B 53 (1997) 880–884; doi:10.1107/S0108768197008094

data_2101930
_publ_section_title
;
 Neutron Diffraction Study of the Ambient-Pressure, Rutile-Type and the
 High-Pressure, CaCl~2~-Type Phases of Ruthenium Dioxide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              880
_journal_page_last               884
_journal_paper_doi               10.1107/S0108768197008094
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'O2 Ru'
_chemical_formula_weight         133.07
_chemical_name_systematic
;
ruthenium dioxide
;
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.49307(7)
_cell_length_b                   4.49307(7)
_cell_length_c                   3.10639(7)
_cell_measurement_temperature    298
_cell_volume                     62.711(2)
_computing_structure_refinement  'TF12LS (David et al, 1988)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Polaris medium resolution diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         ISIS_spallation_source
_diffrn_radiation_type           neutron
_refine_ls_number_constraints    0
_refine_ls_number_parameters     18
_refine_ls_number_restraints     0
_refine_ls_shift/esd_max         0.040
_refine_ls_shift/esd_mean        0.008
_cod_data_source_file            br0060.cif
_cod_data_source_block           0.1MPa
_cod_original_cell_volume        62.711(3)
_cod_original_formula_sum        'Ru O2'
_cod_database_code               2101930
Neutron Diffraction Study of the Ambient-Pressure, Rutile-Type and the High-Pressure, CaCl~2~-Type Phases of Ruthenium Dioxide
Haines, J.; Léger, J. M.; Schulte, O.; Hull, S.; Acta Crystallographica Section B 53 (1997) 880–884; doi:10.1107/S0108768197008094

data_2101931
_publ_section_title
;
 Neutron Diffraction Study of the Ambient-Pressure, Rutile-Type and the
 High-Pressure, CaCl~2~-Type Phases of Ruthenium Dioxide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              880
_journal_page_last               884
_journal_paper_doi               10.1107/S0108768197008094
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'O2 Ru'
_chemical_formula_weight         133.07
_chemical_name_systematic
;
ruthenium dioxide
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.4865(5)
_cell_length_b                   4.4347(5)
_cell_length_c                   3.0934(3)
_cell_measurement_temperature    298
_cell_volume                     61.547(11)
_computing_structure_refinement  'MULTI- see TF12LS (David et al, 1988)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Polaris medium resolution diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         ISIS_spallation_source
_diffrn_radiation_type           neutron
_refine_ls_number_constraints    0
_refine_ls_number_parameters     22
_refine_ls_number_restraints     0
_refine_ls_shift/esd_max         0.164
_refine_ls_shift/esd_mean        0.048
_cod_data_source_file            br0060.cif
_cod_data_source_block           5.3GPa
_cod_original_cell_volume        61.55(2)
_cod_original_formula_sum        'Ru O2'
_cod_database_code               2101931
Rigid-Body Disorder Models for the High-Temperature Phase of Ferrocene
Brock, C. P.; Fu, Y.; Acta Crystallographica Section B 53 (1997) 928–938; doi:10.1107/S0108768197005132

data_2101932
_publ_section_title
;
 Rigid-Body Disorder Models for the High-Temperature Phase of Ferrocene
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              928
_journal_page_last               938
_journal_paper_doi               10.1107/S0108768197005132
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C10 H10 Fe'
_chemical_formula_weight         186.04
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 120.95(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.443(5)
_cell_length_b                   7.572(4)
_cell_length_c                   5.824(4)
_cell_volume                     395.0(5)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.0399
_cod_data_source_file            cr0517.cif
_cod_original_formula_sum        'C10 H10 Fe1'
_cod_database_code               2101932
Rigid-Body Disorder Models for the High-Temperature Phase of Ferrocene
Brock, C. P.; Fu, Y.; Acta Crystallographica Section B 53 (1997) 928–938; doi:10.1107/S0108768197005132

data_2101933
_publ_section_title
;
 Rigid-Body Disorder Models for the High-Temperature Phase of Ferrocene
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              928
_journal_page_last               938
_journal_paper_doi               10.1107/S0108768197005132
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C10 H10 Fe'
_chemical_formula_weight         186.04
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 121.05(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.530(8)
_cell_length_b                   7.604(5)
_cell_length_c                   5.921(4)
_cell_volume                     406.2(7)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.0399
_cod_data_source_file            cr0517.cif
_cod_original_formula_sum        'C10 H10 Fe1'
_cod_database_code               2101933
Rigid-Body Disorder Models for the High-Temperature Phase of Ferrocene
Brock, C. P.; Fu, Y.; Acta Crystallographica Section B 53 (1997) 928–938; doi:10.1107/S0108768197005132

data_2101934
_publ_section_title
;
 Rigid-Body Disorder Models for the High-Temperature Phase of Ferrocene
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              928
_journal_page_last               938
_journal_paper_doi               10.1107/S0108768197005132
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C10 H10 Fe'
_chemical_formula_weight         186.04
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 120.95(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.443(5)
_cell_length_b                   7.572(4)
_cell_length_c                   5.824(4)
_cell_volume                     395.0(5)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.0399
_cod_data_source_file            cr0517.cif
_cod_original_formula_sum        'C10 H10 Fe1'
_cod_database_code               2101934
Rigid-Body Disorder Models for the High-Temperature Phase of Ferrocene
Brock, C. P.; Fu, Y.; Acta Crystallographica Section B 53 (1997) 928–938; doi:10.1107/S0108768197005132

data_2101935
_publ_section_title
;
 Rigid-Body Disorder Models for the High-Temperature Phase of Ferrocene
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              928
_journal_page_last               938
_journal_paper_doi               10.1107/S0108768197005132
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C10 H10 Fe'
_chemical_formula_weight         186.04
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 121.05(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.530(8)
_cell_length_b                   7.604(5)
_cell_length_c                   5.921(4)
_cell_volume                     406.2(7)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.0399
_cod_data_source_file            cr0517.cif
_cod_original_formula_sum        'C10 H10 Fe1'
_cod_database_code               2101935
Rigid-Body Disorder Models for the High-Temperature Phase of Ferrocene
Brock, C. P.; Fu, Y.; Acta Crystallographica Section B 53 (1997) 928–938; doi:10.1107/S0108768197005132

data_2101936
_publ_section_title
;
 Rigid-Body Disorder Models for the High-Temperature Phase of Ferrocene
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              928
_journal_page_last               938
_journal_paper_doi               10.1107/S0108768197005132
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C10 H10 Fe'
_chemical_formula_weight         186.04
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 120.95(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.443(5)
_cell_length_b                   7.572(4)
_cell_length_c                   5.824(4)
_cell_volume                     395.0(5)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.0399
_cod_data_source_file            cr0517.cif
_cod_original_formula_sum        'C10 H10 Fe1'
_cod_database_code               2101936
Rigid-Body Disorder Models for the High-Temperature Phase of Ferrocene
Brock, C. P.; Fu, Y.; Acta Crystallographica Section B 53 (1997) 928–938; doi:10.1107/S0108768197005132

data_2101937
_publ_section_title
;
 Rigid-Body Disorder Models for the High-Temperature Phase of Ferrocene
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              928
_journal_page_last               938
_journal_paper_doi               10.1107/S0108768197005132
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C10 H10 Fe'
_chemical_formula_weight         186.04
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 121.05(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.530(8)
_cell_length_b                   7.604(5)
_cell_length_c                   5.921(4)
_cell_volume                     406.2(7)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.0399
_cod_data_source_file            cr0517.cif
_cod_original_formula_sum        'C10 H10 Fe1'
_cod_database_code               2101937
Phase Transitions in Tris(3,5-dimethylpyrazol-1-yl)methane. The Structure of the High-Temperature Phase from X-ray Powder Diffraction
Ochando, L. E.; Rius, J.; Louër, D.; Claramunt, R. M.; Lopez, C.; Elguero, J.; Amigó, J. M.; Acta Crystallographica Section B 53 (1997) 939–944; doi:10.1107/S0108768197007830

data_2101950
_publ_section_title
;
 Phase Transitions in Tris(3,5-dimethylpyrazol-1-yl)methane. The
 Structure of the High-Temperature Phase from X-ray Powder Diffraction
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              939
_journal_page_last               944
_journal_paper_doi               10.1107/S0108768197007830
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C16 H22 N6'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   16.1520(10)
_cell_length_b                   16.1520(10)
_cell_length_c                   5.3530(10)
_cell_volume                     1209.4(2)
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.5405981
_cod_data_source_file            na0079.cif
_cod_database_code               2101950
Neutron powder diffraction study of orthorhombic and monoclinic defective silicalite
Artioli, G.; Lamberti, C.; Marra, G.L.; Acta Crystallographica Section B 56 (2000) 2–10; doi:10.1107/S0108768199008927

data_2101987
_publ_section_title
;
 Neutron powder diffraction study of orthorhombic and monoclinic
 defective silicalite
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              2
_journal_page_last               10
_journal_paper_doi               10.1107/S0108768199008927
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'H3.6 O24 Si11.04'
_chemical_formula_sum            'H3.6 O24 Si11.04'
_chemical_formula_weight         721.01
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.05110(10)
_cell_length_b                   19.87570(10)
_cell_length_c                   13.36823(9)
_cell_volume                     5327.64(5)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.22
_exptl_crystal_density_diffrn    1.798
_cod_data_source_file            na0094.cif
_cod_data_source_block           I
_cod_original_cell_volume        5327.62(5)
_cod_database_code               2101987
Neutron powder diffraction study of orthorhombic and monoclinic defective silicalite
Artioli, G.; Lamberti, C.; Marra, G.L.; Acta Crystallographica Section B 56 (2000) 2–10; doi:10.1107/S0108768199008927

data_2101988
_publ_section_title
;
 Neutron powder diffraction study of orthorhombic and monoclinic
 defective silicalite
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              2
_journal_page_last               10
_journal_paper_doi               10.1107/S0108768199008927
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'H3.6 O24 Si11.04'
_chemical_formula_sum            'H3.6 O24 Si11.04'
_chemical_formula_weight         1442.02
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.8920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8352(2)
_cell_length_b                   20.0903(2)
_cell_length_c                   13.35880(10)
_cell_volume                     5322.77(9)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.22
_exptl_crystal_density_diffrn    1.799
_cod_data_source_file            na0094.cif
_cod_data_source_block           II
_cod_original_cell_volume        5322.78(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2101988
Octahedral deformations and cationic displacements in the ferroelectric PbHf~0.8~Ti~0.2~O~3~: a neutron powder diffraction study from 10 to 770K
Christophe Muller; Jean-Louis Baudour; Cédric Bedoya; Françoise Bouree; Jean-Louis Soubeyroux; Marc Roubin; Acta Crystallographica Section B 56 (2000) 27–38; doi:10.1107/S0108768199011453

data_2101999
_publ_section_title
;
 Octahedral deformations and cationic displacements in the
 ferroelectric PbHf~0.8~Ti~0.2~O~3~: a neutron powder diffraction study
 from 10 to 770K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              27
_journal_page_last               38
_journal_paper_doi               10.1107/S0108768199011453
_journal_volume                  56
_journal_year                    2000
_chemical_formula_analytical     PbHf~0.8~Ti~0.2~O~3~
_chemical_formula_structural     PbHf~0.8~Ti~0.2~O~3~
_chemical_formula_sum            'Hf0.8 O3 Pb Ti0.2'
_chemical_formula_weight         407.52
_chemical_name_systematic        'lead hafnate titanate'
_space_group_IT_number           161
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.78270(10)
_cell_length_b                   5.78270(10)
_cell_length_c                   14.2702(4)
_cell_measurement_temperature    10
_cell_volume                     413.259(15)
_computing_cell_refinement       Fullprof
_computing_molecular_graphics    'CaRIne, version 3.0'
_computing_structure_refinement  Fullprof
_diffrn_measurement_device_type  'Diffractometer in Debye-Scherrer geometry'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.2251
_refine_ls_goodness_of_fit_all   2.02
_refine_ls_number_parameters     39
_refine_ls_number_reflns         158
_refine_ls_weighting_details     'w = 1/(\s^2^), \s^2^ = y'
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sh0134.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

Luca 25/2/2014
Corrected the occupancy of O
;
_cod_original_cell_volume        413.26(2)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Hf0.8 O3 Pb1 Ti0.2'
_cod_database_code               2101999