LMucko/crystallography-open-database huggingface dataset:
"Chimie douce" synthesis and ab initio structure determination of (H3 O) Yb3 F10 . (H2 O) : a diamond type stacking of U O A8
Maguer, J-J; Crosnier-Lopez, M P; Courbion, G; Journal of Solid State Chemistry 128 (1997) 42–51; doi:10.1006/jssc.1996.7145

data_1000444
_publ_section_title
;
"Chimie douce" synthesis and ab initio structure determination of (H3
O) Yb3 F10 . (H2 O) : a diamond type stacking of U O A8
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              42
_journal_page_last               51
_journal_paper_doi               10.1006/jssc.1996.7145
_journal_volume                  128
_journal_year                    1997
_chemical_formula_structural     'K (Yb3 F10) (H2 O)'
_chemical_formula_sum            'F10 H2 K O Yb3'
_chemical_name_systematic
;
Potassium triytterbium decafluoride hydrate - $-delta
;
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   15.339(1)
_cell_length_b                   15.339(1)
_cell_length_c                   15.339(1)
_cell_volume                     3609.0(4)
_refine_ls_R_factor_all          0.061
_cod_depositor_comments
;

  1. Commenting out the "funny" dummy hydrogen sites;

  2. Setting attached hydrogen couts at the O2 site (water) to 2,
     since this is the only obvious place for the two missing
     hydrogens per molecular unit;

  3. Incresing the number of decimal places in the 1/3 occupancy of
     the O2 site so that computed summary formulae match the declare
     formulae ad least when computing in double precision floats.

  Saulius Gra\<zulis
  2014-10-05

  Correcting cell constants and recalculating the cell volume after
  the abstract of the original paper
  (http://www.sciencedirect.com/science/article/pii/S0022459696971455)

  Saulius Gra\<zulis
  2014-10-05

;
_cod_original_sg_symbol_H-M      'F d -3 m Z'
_cod_original_formula_sum        'H2 F10 K O Yb3'
_cod_database_code               1000444
Structural and spectroscopic evidence for hydrogen bonding induced (N H4)(+) cation ordering in $-beta-(N H4)2 Fe F5 at low temperature
Croguennec, L; Deniard, P; Brec, R; Couzi, M; Sourisseau, C; Fourquet, J L; Calage, Y; Journal of Solid State Chemistry 131 (1997) 189–197; doi:10.1006/jssc.1997.7269

data_1000445
_publ_section_title
;
Structural and spectroscopic evidence for hydrogen bonding induced (N
H4)(+) cation ordering in $-beta-(N H4)2 Fe F5 at low temperature
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              189
_journal_page_last               197
_journal_paper_doi               10.1006/jssc.1997.7269
_journal_volume                  131
_journal_year                    1997
_chemical_formula_structural     '(N H4)2 (Fe F5)'
_chemical_formula_sum            'F5 Fe H8 N2'
_chemical_name_systematic
;
Diammonium catena-pentafluoroferrate(III) - $-beta
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_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            4
_cell_length_a                   6.3385(3)
_cell_length_b                   7.6191(2)
_cell_length_c                   11.0298(4)
_cell_volume                     532.7
_cod_original_formula_sum        'H8 F5 Fe N2'
_cod_database_code               1000445
Structural and spectroscopic evidence for hydrogen bonding induced (N H4)(+) cation ordering in $-beta-(N H4)2 Fe F5 at low temperature
Croguennec, L; Deniard, P; Brec, R; Couzi, M; Sourisseau, C; Fourquet, J L; Calage, Y; Journal of Solid State Chemistry 131 (1997) 189–197; doi:10.1006/jssc.1997.7269

data_1000446
_publ_section_title
;
Structural and spectroscopic evidence for hydrogen bonding induced (N
H4)(+) cation ordering in $-beta-(N H4)2 Fe F5 at low temperature
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              189
_journal_page_last               197
_journal_paper_doi               10.1006/jssc.1997.7269
_journal_volume                  131
_journal_year                    1997
_chemical_formula_structural     '(N H4)2 (Fe F5)'
_chemical_formula_sum            'F5 Fe H8 N2'
_chemical_name_systematic
;
Diammonium catena-pentafluoroferrate(III) - $-beta
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_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            4
_cell_length_a                   6.3269(5)
_cell_length_b                   7.6076(2)
_cell_length_c                   10.9802(9)
_cell_volume                     528.5
_refine_ls_R_factor_all          0.013
_cod_original_formula_sum        'H8 F5 Fe N2'
_cod_database_code               1000446
Magnetic properties and neutron diffraction study of the chlorofluoride series Ba2 M M' F7 Cl (M, M' = Mn, Fe, Co, Ni, Zn)
Fompeyrine, J; Darriet, J; Maguer, J-J; Greneche, J M; Courbion, G; Roisnel, T; Rodriguez-Carvajal, J; Journal of Solid State Chemistry 131 (1997) 198–214; doi:10.1006/jssc.1997.7352

data_1000447
_publ_section_title
;
Magnetic properties and neutron diffraction study of the chlorofluoride
series Ba2 M M' F7 Cl (M, M' = Mn, Fe, Co, Ni, Zn)
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              198
_journal_page_last               214
_journal_paper_doi               10.1006/jssc.1997.7352
_journal_volume                  131
_journal_year                    1997
_chemical_formula_structural     'Ba2 Ni2 F7 Cl'
_chemical_formula_sum            'Ba2 Cl F7 Ni2'
_chemical_name_systematic        'Dibarium dinickel heptafluoride chloride'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.72(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.602(1)
_cell_length_b                   5.766(1)
_cell_length_c                   8.788(1)
_cell_volume                     368.9
_refine_ls_R_factor_all          0.094
_cod_database_code               1000447
Magnetic properties and neutron diffraction study of the chlorofluoride series Ba2 M M' F7 Cl (M, M' = Mn, Fe, Co, Ni, Zn)
Fompeyrine, J; Darriet, J; Maguer, J-J; Greneche, J M; Courbion, G; Roisnel, T; Rodriguez-Carvajal, J; Journal of Solid State Chemistry 131 (1997) 198–214; doi:10.1006/jssc.1997.7352

data_1000448
_publ_section_title
;
Magnetic properties and neutron diffraction study of the chlorofluoride
series Ba2 M M' F7 Cl (M, M' = Mn, Fe, Co, Ni, Zn)
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              198
_journal_page_last               214
_journal_paper_doi               10.1006/jssc.1997.7352
_journal_volume                  131
_journal_year                    1997
_chemical_formula_structural     'Ba2 Mn Ni F7 Cl'
_chemical_formula_sum            'Ba2 Cl F7 Mn Ni'
_chemical_name_systematic
;
Dibarium manganese nickel heptafluoride chloride
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.63(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.746(1)
_cell_length_b                   5.820(1)
_cell_length_c                   8.898(1)
_cell_volume                     384.4
_refine_ls_R_factor_all          0.061
_cod_database_code               1000448
Magnetic properties and neutron diffraction study of the chlorofluoride series Ba2 M M' F7 Cl (M, M' = Mn, Fe, Co, Ni, Zn)
Fompeyrine, J; Darriet, J; Maguer, J-J; Greneche, J M; Courbion, G; Roisnel, T; Rodriguez-Carvajal, J; Journal of Solid State Chemistry 131 (1997) 198–214; doi:10.1006/jssc.1997.7352

data_1000449
_publ_section_title
;
Magnetic properties and neutron diffraction study of the chlorofluoride
series Ba2 M M' F7 Cl (M, M' = Mn, Fe, Co, Ni, Zn)
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              198
_journal_page_last               214
_journal_paper_doi               10.1006/jssc.1997.7352
_journal_volume                  131
_journal_year                    1997
_chemical_formula_structural     'Ba2 Fe Co F7 Cl'
_chemical_formula_sum            'Ba2 Cl Co F7 Fe'
_chemical_name_systematic        'Dibarium iron cobalt heptafluoride chloride'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.80(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.749(1)
_cell_length_b                   5.771(1)
_cell_length_c                   8.950(1)
_cell_volume                     383.2
_refine_ls_R_factor_all          0.069
_cod_database_code               1000449
Structural and optical investigations of sodium europium carbonate Na3 Eu (C O3)3
Mercier, N; Leblanc, M; Antic-Fidancev, E; Lemaitre-Blaise, M; Journal of Solid State Chemistry 132 (1997) 33–40; doi:10.1006/jssc.1997.7400

data_1000450
_publ_section_title
;
Structural and optical investigations of sodium europium carbonate Na3
Eu (C O3)3
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              33
_journal_page_last               40
_journal_paper_doi               10.1006/jssc.1997.7400
_journal_volume                  132
_journal_year                    1997
_chemical_formula_structural     'Na3 Eu (C O3)3'
_chemical_formula_sum            'C3 Eu Na3 O9'
_chemical_name_systematic        'Trisodium europium tricarbonate'
_space_group_IT_number           40
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      40
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.942(2)
_cell_length_b                   11.024(3)
_cell_length_c                   7.147(2)
_cell_volume                     783.3
_refine_ls_R_factor_all          0.019
_cod_original_formula_sum        'Eu Na3 O9'
_cod_database_code               1000450
Synthesis and crystal structure of Ba4 Mo2 O5 F7 (H F2)3.H2 O
Fourquet, J L; Duroy, H; Crosnier-Lopez, M P; Zeitschrift fuer Anorganische und Allgemeine Chemie 623 (1997) 439–443; doi:10.1002/zaac.19976230170

data_1000451
_publ_section_title
;
Synthesis and crystal structure of Ba4 Mo2 O5 F7 (H F2)3.H2 O
;
_journal_coden_ASTM              ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              439
_journal_page_last               443
_journal_paper_doi               10.1002/zaac.19976230170
_journal_volume                  623
_journal_year                    1997
_chemical_formula_structural     'Ba4 (Mo2 O5 F7) (H F2)3 (H2 O)'
_chemical_formula_sum            'Ba4 F13 H5 Mo2 O6'
_chemical_name_systematic
;
Tetrabarium heptafluoropentaoxodimolybdate tris(hydrogendifluoride)
hydrate
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.49699(100)
_cell_length_b                   8.6939(5)
_cell_length_c                   11.5174(6)
_cell_volume                     1651.9
_refine_ls_R_factor_all          0.0295
_cod_original_formula_sum        'H5 Ba4 F13 Mo2 O6'
_cod_database_code               1000451
Crystal structure of the inverse weberite Zn Fe F5 (H2 O)2, magnetic and moessbauer study of the antiferromagnet Zn Fe F5 (H2 O)2 and ferrimagnet Mn Fe F5 (H2 O)2
Laligant, Y; Calage, Y; Torres Tapia, E; Greneche, J M; Varret, F; Ferey, G; Journal of Magnetism and Magnetic Materials 61 (1986) 283–290; doi:10.1016/0304-8853(86)90040-5

data_1000452
_publ_section_title
;
Crystal structure of the inverse weberite Zn Fe F5 (H2 O)2, magnetic
and moessbauer study of the antiferromagnet Zn Fe F5 (H2 O)2 and
ferrimagnet Mn Fe F5 (H2 O)2
;
_journal_coden_ASTM              JMMMDC
_journal_name_full               'Journal of Magnetism and Magnetic Materials'
_journal_page_first              283
_journal_page_last               290
_journal_paper_doi               10.1016/0304-8853(86)90040-5
_journal_volume                  61
_journal_year                    1986
_chemical_compound_source        synthetic
_chemical_formula_structural     'Zn Fe F5 (H2 O)2'
_chemical_formula_sum            'F5 Fe H4 O2 Zn'
_chemical_name_common            'Weberite (Zn,Fe) inverse'
_chemical_name_systematic        'Zinc iron pentafluoride dihydrate'
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.475(1)
_cell_length_b                   10.766(1)
_cell_length_c                   6.594(1)
_cell_volume                     530.7
_refine_ls_R_factor_all          0.037
_cod_original_formula_sum        'H4 F5 Fe O2 Zn'
_cod_database_code               1000452
_cod_duplicate_entry 1000247
Structural phase transitions in ferroelastic Rb al F4: I. DSC, x-ray powder diffraction investigations and neutron powder profile refinement of the structures
Bulou, A; Nouet, J; Journal of Physics C 15 (1982) 183–196; doi:10.1088/0022-3719/15/2/004

data_1000453
_publ_section_title
;
Structural phase transitions in ferroelastic Rb al F4: I. DSC, x-ray
powder diffraction investigations and neutron powder profile refinement
of the structures
;
_journal_coden_ASTM              JPSOAW
_journal_name_full               'Journal of Physics C'
_journal_page_first              183
_journal_page_last               196
_journal_paper_doi               10.1088/0022-3719/15/2/004
_journal_volume                  15
_journal_year                    1982
_chemical_formula_structural     'Rb (Al F4)'
_chemical_formula_sum            'Al F4 Rb'
_chemical_name_systematic        'Rubidium tetrafluoroaluminate'
_space_group_IT_number           123
_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                   3.6586(1)
_cell_length_b                   3.6586(1)
_cell_length_c                   6.3061(1)
_cell_volume                     84.4
_refine_ls_R_factor_all          0.0166
_cod_database_code               1000453
Structural phase transitions in ferroelastic Rb al F4: I. DSC, x-ray powder diffraction investigations and neutron powder profile refinement of the structures
Bulou, A; Nouet, J; Journal of Physics C 15 (1982) 183–196; doi:10.1088/0022-3719/15/2/004

data_1000454
_publ_section_title
;
Structural phase transitions in ferroelastic Rb al F4: I. DSC, x-ray
powder diffraction investigations and neutron powder profile refinement
of the structures
;
_journal_coden_ASTM              JPSOAW
_journal_name_full               'Journal of Physics C'
_journal_page_first              183
_journal_page_last               196
_journal_paper_doi               10.1088/0022-3719/15/2/004
_journal_volume                  15
_journal_year                    1982
_chemical_formula_structural     'Rb (Al F4)'
_chemical_formula_sum            'Al F4 Rb'
_chemical_name_systematic        'Rubidium tetrafluoroaluminate'
_space_group_IT_number           127
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      127
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.1375(1)
_cell_length_b                   5.1375(1)
_cell_length_c                   6.2912(1)
_cell_volume                     166.0
_refine_ls_R_factor_all          0.0304
_cod_database_code               1000454
Structural phase transitions in ferroelastic Rb al F4: I. DSC, x-ray powder diffraction investigations and neutron powder profile refinement of the structures
Bulou, A; Nouet, J; Journal of Physics C 15 (1982) 183–196; doi:10.1088/0022-3719/15/2/004

data_1000455
_publ_section_title
;
Structural phase transitions in ferroelastic Rb al F4: I. DSC, x-ray
powder diffraction investigations and neutron powder profile refinement
of the structures
;
_journal_coden_ASTM              JPSOAW
_journal_name_full               'Journal of Physics C'
_journal_page_first              183
_journal_page_last               196
_journal_paper_doi               10.1088/0022-3719/15/2/004
_journal_volume                  15
_journal_year                    1982
_chemical_formula_structural     'Rb (Al F4)'
_chemical_formula_sum            'Al F4 Rb'
_chemical_name_systematic        'Rubidium tetrafluoroaluminate'
_space_group_IT_number           127
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      127
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.1227(1)
_cell_length_b                   5.1227(1)
_cell_length_c                   6.2815(2)
_cell_volume                     164.8
_refine_ls_R_factor_all          0.0394
_cod_database_code               1000455
Structural phase transitions in ferroelastic Rb al F4: I. DSC, x-ray powder diffraction investigations and neutron powder profile refinement of the structures
Bulou, A; Nouet, J; Journal of Physics C 15 (1982) 183–196; doi:10.1088/0022-3719/15/2/004

data_1000456
_publ_section_title
;
Structural phase transitions in ferroelastic Rb al F4: I. DSC, x-ray
powder diffraction investigations and neutron powder profile refinement
of the structures
;
_journal_coden_ASTM              JPSOAW
_journal_name_full               'Journal of Physics C'
_journal_page_first              183
_journal_page_last               196
_journal_paper_doi               10.1088/0022-3719/15/2/004
_journal_volume                  15
_journal_year                    1982
_chemical_formula_structural     'Rb (Al F4)'
_chemical_formula_sum            'Al F4 Rb'
_chemical_name_systematic        'Rubidium tetrafluoroaluminate'
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2285(2)
_cell_length_b                   7.2252(2)
_cell_length_c                   6.2624(1)
_cell_volume                     327.1
_refine_ls_R_factor_all          0.0425
_cod_original_sg_symbol_H-M      'P m m n Z'
_cod_database_code               1000456
Structural phase transitions in ferroelastic Rb al F4: I. DSC, x-ray powder diffraction investigations and neutron powder profile refinement of the structures
Bulou, A; Nouet, J; Journal of Physics C 15 (1982) 183–196; doi:10.1088/0022-3719/15/2/004

data_1000457
_publ_section_title
;
Structural phase transitions in ferroelastic Rb al F4: I. DSC, x-ray
powder diffraction investigations and neutron powder profile refinement
of the structures
;
_journal_coden_ASTM              JPSOAW
_journal_name_full               'Journal of Physics C'
_journal_page_first              183
_journal_page_last               196
_journal_paper_doi               10.1088/0022-3719/15/2/004
_journal_volume                  15
_journal_year                    1982
_chemical_formula_structural     'Rb (Al F4)'
_chemical_formula_sum            'Al F4 Rb'
_chemical_name_systematic        'Rubidium tetrafluoroaluminate'
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2124(2)
_cell_length_b                   7.2073(2)
_cell_length_c                   6.2396(1)
_cell_volume                     324.3
_refine_ls_R_factor_all          0.0398
_cod_original_sg_symbol_H-M      'P m m n Z'
_cod_database_code               1000457