LMucko/crystallography-open-database huggingface dataset:
<i>Ab initio</i> structure determination and Rietveld refinement of a high-temperature phase of zirconium hydrogen phosphate and a new polymorph of zirconium pyrophosphate from <i>in situ</i> temperature-resolved powder diffraction data
Krogh Andersen, Anne Marie; Norby, Poul; Acta Crystallographica Section B 56 (2000) 618–625; doi:10.1107/S0108768100003645

data_2102118
_publ_section_title
;
 <i>Ab initio</i> structure determination and Rietveld refinement of a
 high-temperature phase of zirconium hydrogen phosphate and a new
 polymorph of zirconium pyrophosphate from <i>in situ</i>
 temperature-resolved powder diffraction data
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              618
_journal_page_last               625
_journal_paper_doi               10.1107/S0108768100003645
_journal_volume                  56
_journal_year                    2000
_chemical_formula_structural     ZrP~2~O~7~
_chemical_formula_sum            'O7 P2 Zr'
_chemical_formula_weight         265.16
_chemical_name_common            'Zirconium Pyrophosphate'
_chemical_name_systematic        'Zirconium Pyrophosphate'
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_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                   8.3127(4)
_cell_length_b                   6.6389(4)
_cell_length_c                   5.3407(3)
_cell_measurement_temperature    778
_cell_volume                     294.74(3)
_computing_structure_refinement  GSAS
_diffrn_measurement_device_type  'NSLS beamline X7B, BNL'
_diffrn_radiation_source         'X-ray synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .9336
_diffrn_reflns_number            202
_exptl_absorpt_coefficient_mu    1.20
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.01
_refine_ls_goodness_of_fit_all   2.02
_refine_ls_number_parameters     40
_refine_ls_number_reflns         202
_refine_ls_number_restraints     0
_refine_ls_shift/esd_mean        .01
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_reflns_number_gt                202
_reflns_number_total             202
_cod_data_source_file            os0045.cif
_cod_database_code               2102118
Structures and phase transitions of <i>B</i>-Ta~2~O~5~ and <i>Z</i>-Ta~2~O~5~: two high-pressure forms of Ta~2~O~5~
Zibrov, I. P.; Filonenko, V. P.; Sundberg, M.; Werner, P.-E.; Acta Crystallographica Section B 56 (2000) 659–665; doi:10.1107/S0108768100005462

data_2102123
_publ_section_title
;
 Structures and phase transitions of <i>B</i>-Ta~2~O~5~ and
 <i>Z</i>-Ta~2~O~5~: two high-pressure forms of Ta~2~O~5~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              659
_journal_page_last               665
_journal_paper_doi               10.1107/S0108768100005462
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'Ta2 O5'
_chemical_formula_moiety         'O5 Ta2'
_chemical_formula_structural     'Ta2 O5'
_chemical_formula_sum            'O5 Ta2'
_chemical_formula_weight         441.89
_chemical_name_common            B-Ta2O5
_chemical_name_systematic
;
ditantalum penta 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                90.0
_cell_angle_beta                 104.264(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.7853(4)
_cell_length_b                   4.85370(10)
_cell_length_c                   5.5276(2)
_cell_measurement_temperature    293
_cell_volume                     332.446(18)
_computing_cell_refinement       'DBW 3.2 S Wiles et al.,1988)'
_computing_data_collection       'Stoe Stadi/P, Powdat'
_computing_data_reduction        'Stoe Stadi/P, Rawdat'
_computing_structure_refinement  'DBW 3.2 S Wiles et al.,1988)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Stoe PSD'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_density_diffrn    8.83
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.07
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           fsqd
_refine_ls_number_parameters     47
_refine_ls_shift/su_max          .2
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/Y~i~'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            os0050.cif
_cod_data_source_block           B
_cod_depositor_comments
;
Luca 25/2/2014
Corrected the occupancies

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/Y~i~' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/Y~i~'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        332.45
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2102123
Structures and phase transitions of <i>B</i>-Ta~2~O~5~ and <i>Z</i>-Ta~2~O~5~: two high-pressure forms of Ta~2~O~5~
Zibrov, I. P.; Filonenko, V. P.; Sundberg, M.; Werner, P.-E.; Acta Crystallographica Section B 56 (2000) 659–665; doi:10.1107/S0108768100005462

data_2102124
_publ_section_title
;
 Structures and phase transitions of <i>B</i>-Ta~2~O~5~ and
 <i>Z</i>-Ta~2~O~5~: two high-pressure forms of Ta~2~O~5~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              659
_journal_page_last               665
_journal_paper_doi               10.1107/S0108768100005462
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'Ta2 O5'
_chemical_formula_moiety         'O5 Ta2'
_chemical_formula_structural     'Ta2 O5'
_chemical_formula_sum            'O5 Ta2'
_chemical_formula_weight         441.89
_chemical_name_common            Z-Ta2O5
_chemical_name_systematic
;
ditantalum penta oxide
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 108.200(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.22520(10)
_cell_length_b                   4.69910(10)
_cell_length_c                   5.85340(10)
_cell_measurement_temperature    293
_cell_volume                     136.533(5)
_computing_cell_refinement       'DBW 3.2 S, Wiles et al. 1988'
_computing_data_collection       'Stoe Stadi/P, Powdat'
_computing_data_reduction        'Stoe Stadi/P, Rawdat'
_computing_structure_refinement  'DBW 3.2 S, Wiles et al. 1988'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Stoe Small PDS'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_density_diffrn    10.75
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.07
_refine_ls_matrix_type           fsqd
_refine_ls_number_parameters     47
_refine_ls_shift/su_max          .2
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/Y~i~'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            os0050.cif
_cod_data_source_block           Z
_cod_depositor_comments
;
Luca 25/2/2014
Corrected the occupancies

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/Y~i~' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/Y~i~'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        136.53
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2102124
Powder and single-crystal X-ray diffraction study of the structure of [Y(H~2~O)]~2~(C~2~O~4~)(CO~3~)~2~
Bataille, Thierry; Louër, Daniel; Acta Crystallographica Section B 56 (2000) 998–1002; doi:10.1107/S0108768100010004

data_2102161
_publ_section_title
;
 Powder and single-crystal X-ray diffraction study of the structure of
 [Y(H~2~O)]~2~(C~2~O~4~)(CO~3~)~2~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              998
_journal_page_last               1002
_journal_paper_doi               10.1107/S0108768100010004
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'Y2 (H2 O)2 (C2 O4) (C O3)2'
_chemical_formula_sum            'C4 H4 O12 Y2'
_chemical_formula_weight         421.876
_chemical_name_common            'yttrium oxalate-carbonate'
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.8177(7)
_cell_length_b                   14.943(1)
_cell_length_c                   9.4845(7)
_cell_volume                     1108.0(1)
_diffrn_measurement_device_type  'Siemens D500'
_diffrn_radiation_monochromator  germanium
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5406
_exptl_crystal_density_diffrn    2.526
_cod_data_source_file            an0567.cif
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-30

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30
;
_cod_database_code               2102161
An X-ray powder diffraction study of the spin-crossover transition and structure of bis(2,6-dipyrazol-1-ylpyrazine)iron(II) perchlorate
Money, Victoria A.; Radosavljevic Evans, Ivana; Elhaïk, Jerome; Halcrow, Malcolm A.; Howard, Judith A. K.; Acta Crystallographica Section B 60 (2004) 41–45; doi:10.1107/S0108768103027897

data_2102216
_publ_section_title
;
 An X-ray powder diffraction study of the spin-crossover transition and
 structure of bis(2,6-dipyrazol-1-ylpyrazine)iron(II) perchlorate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              41
_journal_page_last               45
_journal_paper_doi               10.1107/S0108768103027897
_journal_volume                  60
_journal_year                    2004
_chemical_formula_sum            'C20 Cl2 Fe N12 O8'
_chemical_formula_weight         663.05
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.539(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.4484(8)
_cell_length_b                   8.4322(8)
_cell_length_c                   19.404(2)
_cell_volume                     1382.3(2)
_computing_structure_refinement  GSAS
_computing_structure_solution    DASH
_refine_ls_goodness_of_fit_all   3.58
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_restraints     94
_refine_ls_shift/su_max          0.18
_refine_ls_shift/su_mean         0.04
_cod_data_source_file            bm5003.cif
_cod_data_source_block           TRIAL_F5_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (134
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (62 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (134
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (62 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1382.2738
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2102216
Structures and phase transitions of trigonal ZrMo~2~O~8~ and HfMo~2~O~8~
Simon Allen; Rebecca Ward; Matthew Hampson; Richard K B Gover; John S O Evans; Acta Crystallographica Section B 60 (2004) 32–40; doi:10.1107/S0108768103025138

data_2102217
_publ_contact_author_address
;Department of Chemistry,
Science Laboratories,
South Road,
Durham,
DH1 3LE
;
_publ_contact_author_email       john.evans@durham.ac.uk
_publ_contact_author_fax         '0191 384 4737'
_publ_contact_author_name        'John S.O. Evans'
_publ_contact_author_phone       '0191 334 2093'
_publ_section_title
;
 Structures and phase transitions of trigonal ZrMo~2~O~8~ and
 HfMo~2~O~8~
;
_journal_date_accepted           2003-10-30
_journal_date_recd_electronic    2003-10-06
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              32
_journal_page_last               40
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768103025138
_journal_volume                  60
_journal_year                    2004
_space_group_IT_number           163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.1367(3)
_cell_length_b                   10.1367(3)
_cell_length_c                   11.7050(3)
_cell_volume                     1041.59(5)
_cod_data_source_file            bm5004.cif
_cod_data_source_block           alpha_zrmo2o8
_cod_original_cell_volume        1041.58(7)
_cod_database_code               2102217
Structures and phase transitions of trigonal ZrMo~2~O~8~ and HfMo~2~O~8~
Simon Allen; Rebecca Ward; Matthew Hampson; Richard K B Gover; John S O Evans; Acta Crystallographica Section B 60 (2004) 32–40; doi:10.1107/S0108768103025138

data_2102218
_publ_contact_author_address
;Department of Chemistry,
Science Laboratories,
South Road,
Durham,
DH1 3LE
;
_publ_contact_author_email       john.evans@durham.ac.uk
_publ_contact_author_fax         '0191 384 4737'
_publ_contact_author_name        'John S.O. Evans'
_publ_contact_author_phone       '0191 334 2093'
_publ_section_title
;
 Structures and phase transitions of trigonal ZrMo~2~O~8~ and
 HfMo~2~O~8~
;
_journal_date_accepted           2003-10-30
_journal_date_recd_electronic    2003-10-06
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              32
_journal_page_last               40
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768103025138
_journal_volume                  60
_journal_year                    2004
_space_group_IT_number           163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.1043(3)
_cell_length_b                   10.1043(3)
_cell_length_c                   11.7320(3)
_cell_volume                     1037.33(5)
_cod_data_source_file            bm5004.cif
_cod_data_source_block           alpha_hfmo2o8
_cod_original_cell_volume        1037.33(6)
_cod_database_code               2102218
Structures and phase transitions of trigonal ZrMo~2~O~8~ and HfMo~2~O~8~
Simon Allen; Rebecca Ward; Matthew Hampson; Richard K B Gover; John S O Evans; Acta Crystallographica Section B 60 (2004) 32–40; doi:10.1107/S0108768103025138

data_2102219
_publ_contact_author_address
;Department of Chemistry,
Science Laboratories,
South Road,
Durham,
DH1 3LE
;
_publ_contact_author_email       john.evans@durham.ac.uk
_publ_contact_author_fax         '0191 384 4737'
_publ_contact_author_name        'John S.O. Evans'
_publ_contact_author_phone       '0191 334 2093'
_publ_section_title
;
 Structures and phase transitions of trigonal ZrMo~2~O~8~ and
 HfMo~2~O~8~
;
_journal_date_accepted           2003-10-30
_journal_date_recd_electronic    2003-10-06
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              32
_journal_page_last               40
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768103025138
_journal_volume                  60
_journal_year                    2004
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.8460(3)
_cell_length_b                   5.8460(3)
_cell_length_c                   5.9941(3)
_cell_volume                     177.408(16)
_cod_data_source_file            bm5004.cif
_cod_data_source_block           alphaprimezrmo2o8
_cod_original_cell_volume        177.409(19)
_cod_database_code               2102219
Local and long-range order in ferroelastic lead phosphate at high pressure
Angel, R. J.; Bismayer, U.; Marshall, W. G.; Acta Crystallographica Section B 60 (2004) 1–9; doi:10.1107/S0108768103026582

data_2102243
_publ_section_title
;
 Local and long-range order in ferroelastic lead phosphate at high
 pressure
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               9
_journal_paper_doi               10.1107/S0108768103026582
_journal_volume                  60
_journal_year                    2004
_chemical_formula_analytical     'Pb3 P2 O8'
_chemical_formula_structural     'Pb3 (PO4)2'
_chemical_formula_sum            'O8 P2 Pb3'
_chemical_formula_weight         811.74
_chemical_name_common            'Lead phosphate'
_chemical_name_systematic        ' ?'
_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                90.0
_cell_angle_beta                 102.497(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.7854(12)
_cell_length_b                   5.6547(6)
_cell_length_c                   9.4204(9)
_cell_measurement_pressure       288000.
_cell_measurement_temperature    298
_cell_volume                     716.94(12)
_cod_data_source_file            ws5002.cif
_cod_data_source_block           S2P6_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (189
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (189
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        716.94(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2102243
Local and long-range order in ferroelastic lead phosphate at high pressure
Angel, R. J.; Bismayer, U.; Marshall, W. G.; Acta Crystallographica Section B 60 (2004) 1–9; doi:10.1107/S0108768103026582

data_2102244
_publ_section_title
;
 Local and long-range order in ferroelastic lead phosphate at high
 pressure
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               9
_journal_paper_doi               10.1107/S0108768103026582
_journal_volume                  60
_journal_year                    2004
_chemical_formula_analytical     WC
_chemical_formula_structural     WC
_chemical_formula_sum            'C W'
_chemical_formula_weight         195.86
_chemical_name_common            WC
_chemical_name_systematic        ' ?'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
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Local and long-range order in ferroelastic lead phosphate at high pressure
Angel, R. J.; Bismayer, U.; Marshall, W. G.; Acta Crystallographica Section B 60 (2004) 1–9; doi:10.1107/S0108768103026582

data_2102245
_publ_section_title
;
 Local and long-range order in ferroelastic lead phosphate at high
 pressure
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               9
_journal_paper_doi               10.1107/S0108768103026582
_journal_volume                  60
_journal_year                    2004
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_cell_length_c                   3.562
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