LMucko/crystallography-open-database huggingface dataset:
<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites
Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.; Acta Crystallographica Section B 63 (2007) 37–48; doi:10.1107/S0108768106045538

data_2102728
_publ_section_title
;
 <i>Ab initio</i> constrained crystal-chemical Rietveld refinement of
 Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              37
_journal_page_last               48
_journal_paper_doi               10.1107/S0108768106045538
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           176
_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_length_a                   9.6452(7)
_cell_length_b                   9.6452(7)
_cell_length_c                   6.9855(6)
_cell_volume                     562.80(10)
_cod_data_source_file            kd5006.cif
_cod_database_code               2102728
<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1{-~<i>x</i>}O~4~)~6~F~2~ apatites
Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.; Acta Crystallographica Section B 63 (2007) 37–48; doi:10.1107/S0108768106045538

data_2102729
_publ_section_title
;
 <i>Ab initio</i> constrained crystal-chemical Rietveld refinement of
 Ca~10~(V~<i>x~</i>P~1{-~<i>x</i>}O~4~)~6~F~2~ apatites
;
_journal_coeditor_code           KD5006
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              37
_journal_page_last               48
_journal_paper_doi               10.1107/S0108768106045538
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           176
_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_length_a                   9.68(4)
_cell_length_b                   9.680008
_cell_length_c                   6.999(12)
_cell_volume                     568(3)
_cod_data_source_file            kd5006.cif
_cod_data_source_block           Vx=0p9_C-CH
_cod_original_cell_volume        568.(4)
_cod_database_code               2102729
<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites
Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.; Acta Crystallographica Section B 63 (2007) 37–48; doi:10.1107/S0108768106045538

data_2102730
_publ_section_title
;
 <i>Ab initio</i> constrained crystal-chemical Rietveld refinement of
 Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              37
_journal_page_last               48
_journal_paper_doi               10.1107/S0108768106045538
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           176
_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_length_a                   9.6819(5)
_cell_length_b                   9.6819(5)
_cell_length_c                   7.0015(4)
_cell_volume                     568.39(6)
_cod_data_source_file            kd5006.cif
_cod_database_code               2102730
<i>Ab initio</i> constrained crystal-chemical Rietveld refinement of Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites
Mercier, Patrick H. J.; Dong, Zhili; Baikie, Thomas; Le Page, Yvon; White, T. J.; Whitfield, Pamela S.; Mitchel, Lyndon D.; Acta Crystallographica Section B 63 (2007) 37–48; doi:10.1107/S0108768106045538

data_2102731
_publ_section_title
;
 <i>Ab initio</i> constrained crystal-chemical Rietveld refinement of
 Ca~10~(V~<i>x~</i>P~1 - <i>x~</i>O~4~)~6~F~2~ apatites
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              37
_journal_page_last               48
_journal_paper_doi               10.1107/S0108768106045538
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           176
_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_length_a                   9.6817(5)
_cell_length_b                   9.6817(5)
_cell_length_c                   7.0014(4)
_cell_volume                     568.36(7)
_cod_data_source_file            kd5006.cif
_cod_database_code               2102731
Structure determination of di-μ-hydroxo-bis[(2-(2-pyridyl)phenyl-κ^2^<i>N</i>,<i>C</i>^1^)palladium(II)] by X-ray powder diffractometry
Perez Perez, Jose; Serrano, Jose Luis; Galiana Garcia, Jose Miguel; Cumbrera, Francisco Luis; Ortiz, Angel L.; Sanchez, G.; Garcia, J.; Acta Crystallographica Section B 63 (2007) 75–80; doi:10.1107/S0108768106044843

data_2102735
_publ_section_title
;Structure determination of
 di-\m-hydroxo-bis[(2-(2-pyridyl)phenyl-\k^2^<i>N</i>,<i>C</i>^1^)palladium(II)]
 by X-ray powder diffractometry
;
_journal_coeditor_code           RY5007
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              75
_journal_page_last               80
_journal_paper_doi               10.1107/S0108768106044843
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'C22 H18 N2 O2 Pd2'
_chemical_formula_weight         555.2
_chemical_name_systematic
' bis(mu2-hydroxo)-(2-pyridininphenyl)-C,N)palladium'
_space_group_IT_number           14
_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                90.00000
_cell_angle_beta                 92.115(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            6
_cell_length_a                   15.9574(10)
_cell_length_b                   16.1807(10)
_cell_length_c                   10.9808(7)
_cell_measurement_temperature    298(2)
_cell_volume                     2833.3(3)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FOX
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  Diffractometer
_diffrn_measurement_method       Bragg-Brentano
_diffrn_radiation_monochromator  'C 111'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54183
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.953
_refine_ls_goodness_of_fit_all   2.0435
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     76
_refine_ls_number_reflns         6027
_refine_ls_number_restraints     13
_cod_data_source_file            ry5007.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        2833.2(3)
_cod_original_sg_symbol_H-M      'P 1 21/N 1'
_cod_database_code               2102735
Structure of the novel ternary hydrides Li~4~<i>Tt</i>~2~D (<i>Tt</i> = Si and Ge)
Wu, Hui; Hartman, Michael R.; Udovic, Terrence J.; Rush, John J.; Zhou, Wei; Bowman Jr, Robert C.; Vajo, John J.; Acta Crystallographica Section B 63 (2007) 63–68; doi:10.1107/S0108768106046465

data_2102762
_publ_section_title
;
 Structure of the novel ternary hydrides Li~4~<i>Tt</i>~2~D (<i>Tt</i>
 = Si and Ge)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              63
_journal_page_last               68
_journal_paper_doi               10.1107/S0108768106046465
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'D0.46 Li2 Si'
_chemical_formula_weight         42.90
_chemical_name_systematic        ' ?'
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.9099(7)
_cell_length_b                   3.76253(16)
_cell_length_c                   4.1754(2)
_cell_volume                     187.105(16)
_cod_data_source_file            ws5053.cif
_cod_data_source_block           LSD_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 (87
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 (211 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 (87
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 (211 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        187.106(13)
_cod_database_code               2102762
Structure of the novel ternary hydrides Li~4~<i>Tt</i>~2~D (<i>Tt</i> = Si and Ge)
Wu, Hui; Hartman, Michael R.; Udovic, Terrence J.; Rush, John J.; Zhou, Wei; Bowman Jr, Robert C.; Vajo, John J.; Acta Crystallographica Section B 63 (2007) 63–68; doi:10.1107/S0108768106046465

data_2102763
_publ_section_title
;
 Structure of the novel ternary hydrides Li~4~<i>Tt</i>~2~D (<i>Tt</i>
 = Si and Ge)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              63
_journal_page_last               68
_journal_paper_doi               10.1107/S0108768106046465
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            Si
_chemical_formula_weight         28.09
_chemical_name_systematic        ' ?'
_space_group_IT_number           227
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   5.42712(9)
_cell_length_b                   5.42712
_cell_length_c                   5.42712
_cell_volume                     159.848(3)
_cod_data_source_file            ws5053.cif
_cod_data_source_block           LSD_phase_2
_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 (4
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 (4
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        159.849(8)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               2102763
Structure of the novel ternary hydrides Li~4~<i>Tt</i>~2~D (<i>Tt</i> = Si and Ge)
Wu, Hui; Hartman, Michael R.; Udovic, Terrence J.; Rush, John J.; Zhou, Wei; Bowman Jr, Robert C.; Vajo, John J.; Acta Crystallographica Section B 63 (2007) 63–68; doi:10.1107/S0108768106046465

data_2102764
_publ_section_title
;
 Structure of the novel ternary hydrides Li~4~<i>Tt</i>~2~D (<i>Tt</i>
 = Si and Ge)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              63
_journal_page_last               68
_journal_paper_doi               10.1107/S0108768106046465
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'D Li'
_chemical_formula_weight         8.95
_chemical_name_systematic        ' ?'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.0735(10)
_cell_length_b                   4.0735
_cell_length_c                   4.0735
_cell_volume                     67.593(17)
_cod_data_source_file            ws5053.cif
_cod_data_source_block           LSD_phase_3
_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 (24
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 (168 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 (24
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 (168 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        67.59(5)
_cod_database_code               2102764
Structure of the novel ternary hydrides Li~4~<i>Tt</i>~2~D (<i>Tt</i> = Si and Ge)
Wu, Hui; Hartman, Michael R.; Udovic, Terrence J.; Rush, John J.; Zhou, Wei; Bowman Jr, Robert C.; Vajo, John J.; Acta Crystallographica Section B 63 (2007) 63–68; doi:10.1107/S0108768106046465

data_2102765
_publ_section_title
;
 Structure of the novel ternary hydrides Li~4~<i>Tt</i>~2~D (<i>Tt</i>
 = Si and Ge)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              63
_journal_page_last               68
_journal_paper_doi               10.1107/S0108768106046465
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'Li12 Si7'
_chemical_formula_weight         279.89
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.59576(4)
_cell_length_b                   19.77464(11)
_cell_length_c                   14.31890(7)
_cell_volume                     2433.90(2)
_cod_data_source_file            ws5053.cif
_cod_data_source_block           LSD_phase_4
_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 (247
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 (793 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 (247
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 (793 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2433.90(3)
_cod_database_code               2102765
Crystal structures of dehydration products of Bischofite, MgCl2 nH2O (n = 1, 2, 4) from in situ synchrotron powder diffraction data
Sugimoto, Kunihisa; E. Dinnebier, Robert; Jonathan C. Hanson; Acta Crystallographica, Section B 63 (2007) 235–242; doi:10.1107/S0108768107002558

data_2102790
_publ_contact_author_address
;
Max-Planck-Institute for Solid State Research,
Heisenbergstrasse 1, D-70569 Stuttgart, Germany
;
_publ_contact_author_email       'r.dinnebier@fkf.mpg.de '
_publ_contact_author_fax         '+49 (0)711 689 1502'
_publ_contact_author_name        'Robert E. Dinnebier'
_publ_contact_author_phone       '+49 (0)711 689 1503'
_publ_section_title
;
Crystal structures of dehydration products of Bischofite,
MgCl2 nH2O (n = 1, 2, 4) from in situ synchrotron powder diffraction data
;
_journal_coeditor_code           KD5011
_journal_date_accepted           2007-01-17
_journal_date_recd_electronic    2006-11-02
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              235
_journal_page_last               242
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768107002558
_journal_volume                  63
_journal_year                    2007
_chemical_formula_structural     '(Mg Cl2) (H2 O)2'
_chemical_formula_sum            'Cl2 H4 Mg O2'
_chemical_formula_weight         131.24
_chemical_name_common            'Magnesium chloride hydrate'
_chemical_name_systematic        'Magnesium chloride dihydrate'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.580(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.4279(4)
_cell_length_b                   8.5736(4)
_cell_length_c                   3.65065(16)
_cell_volume                     229.89(2)
_database_code_amcsd             0009950
_diffrn_ambient_temperature      396.0
_diffrn_measurement_device_type  'NSLS X7B diffractometer system'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.92187
_exptl_crystal_density_diffrn    1.896
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     10
_cod_data_source_file            kd5011.cif
_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 (21
time).

'_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 (20 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Cl2 H4 Mg1 O2 '
_cod_database_code               2102790
_amcsd_formula_title             MgCl2*2H2O