LMucko/crystallography-open-database huggingface dataset:
Incommensurate modulated disorder in Ba0.85 Ca2.15 In6 O12
Baldinozzi, G; Goutenoire, F; Hervieu, M; Suard, E; Grebille, D; Acta Crystallographica B (39,1983-) 52 (1996) 780–789; doi:

data_1000429
_publ_section_title
;
Incommensurate modulated disorder in Ba0.85 Ca2.15 In6 O12
;
_journal_coden_ASTM              ASBSDK
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              780
_journal_page_last               789
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'Ba0.85 Ca2.15 In6 O12'
_chemical_formula_structural     'Ba0.83 Ca2.10 In6 O12'
_chemical_formula_sum            'Ba0.83 Ca2.1 In6 O12'
_chemical_name_systematic
;
Barium calcium indium oxide (0.83/2.10/6/12)
;
_space_group_IT_number           143
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      143
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.8880(1)
_cell_length_b                   9.8880(1)
_cell_length_c                   3.2170(1)
_cell_volume                     272.4
_refine_ls_R_factor_all          0.02
_cod_original_formula_sum        'Ba.83 Ca2.1 In6 O12'
_cod_database_code               1000429
A new fluorophosphate with a laueite-type structural unit: synthesis, TEM study and crystal structure of Sr Fe P O4 F2
Le Meins, J-M; Hemon-Ribaud, A; Laligant, Y; Courbion, G; European Journal of Solid State Inorganic Chemistry 34 (1997) 391–404; doi:

data_1000430
_publ_section_title
;
A new fluorophosphate with a laueite-type structural unit: synthesis,
TEM study and crystal structure of Sr Fe P O4 F2
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              391
_journal_page_last               404
_journal_volume                  34
_journal_year                    1997
_chemical_formula_structural     'Sr (Fe (P O4) F2)'
_chemical_formula_sum            'F2 Fe O4 P Sr'
_chemical_name_systematic        'Strontium phosphatodifluoroferrate(III)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 103.00(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.207(1)
_cell_length_b                   12.216(1)
_cell_length_c                   7.037(1)
_cell_volume                     436.1
_refine_ls_R_factor_all          0.039
_cod_database_code               1000430
Crystal structure of the tetrapolyvanadate Fe2 V4 O13
Permer, L; Laligant, Y; European Journal of Solid State Inorganic Chemistry 34 (1997) 41–52; doi:

data_1000431
_publ_section_title
;
Crystal structure of the tetrapolyvanadate Fe2 V4 O13
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              41
_journal_page_last               52
_journal_volume                  34
_journal_year                    1997
_chemical_formula_structural     'Fe2 (V4 O13)'
_chemical_formula_sum            'Fe2 O13 V4'
_chemical_name_systematic        'Diiron(III) tetravanadate(V)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.231(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3125(3)
_cell_length_b                   9.4055(4)
_cell_length_c                   14.5768(6)
_cell_volume                     1113.8
_refine_ls_R_factor_all          0.039
_cod_database_code               1000431
Neutron diffraction study of Li1+x (Li2x/3 Fe1-x Sn1+x/3) O4, a nonstoichiometric ramsdellite and its transition to a double hexagonal close packed structure for x = 0
Lacorre, P; Hervieu, M; Pannetier, J; Choisnet, J; Raveau, B; Journal of Solid State Chemistry 50 (1983) 196–203; doi:10.1016/0022-4596(83)90188-3

data_1000432
_publ_section_title
;
Neutron diffraction study of Li1+x (Li2x/3 Fe1-x Sn1+x/3) O4, a
nonstoichiometric ramsdellite and its transition to a double hexagonal
close packed structure for x = 0
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              196
_journal_page_last               203
_journal_paper_doi               10.1016/0022-4596(83)90188-3
_journal_volume                  50
_journal_year                    1983
_chemical_formula_structural     'Li Fe Sn O4'
_chemical_formula_sum            'Fe Li O4 Sn'
_chemical_name_common            '(Ramsdellite group)'
_chemical_name_systematic        'Lithium iron(III) tin(IV) oxide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.066(1)
_cell_length_b                   5.066(1)
_cell_length_c                   9.874(2)
_cell_volume                     153.4
_exptl_crystal_density_meas      5.32
_refine_ls_R_factor_all          0.015
_cod_database_code               1000432
Neutron diffraction study of Li1+x (Li2x/3 Fe1-x Sn1+x/3) O4, a nonstoichiometric ramsdellite and its transition to a double hexagonal close packed structure for x = 0
Lacorre, P; Hervieu, M; Pannetier, J; Choisnet, J; Raveau, B; Journal of Solid State Chemistry 50 (1983) 196–203; doi:10.1016/0022-4596(83)90188-3

data_1000433
_publ_section_title
;
Neutron diffraction study of Li1+x (Li2x/3 Fe1-x Sn1+x/3) O4, a
nonstoichiometric ramsdellite and its transition to a double hexagonal
close packed structure for x = 0
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              196
_journal_page_last               203
_journal_paper_doi               10.1016/0022-4596(83)90188-3
_journal_volume                  50
_journal_year                    1983
_chemical_formula_structural     'Li1.417 Fe.75 Sn1.083 O4'
_chemical_formula_sum            'Fe0.75 Li1.417 O4 Sn1.083'
_chemical_name_common            '(Ramsdellite group)'
_chemical_name_systematic        'Lithium iron tin oxide (1.417/.75/1.083/4)'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.074(1)
_cell_length_b                   5.116(5)
_cell_length_c                   9.881(3)
_cell_volume                     155.4
_refine_ls_R_factor_all          0.043
_cod_original_formula_sum        'Fe.75 Li1.417 O4 Sn1.083'
_cod_database_code               1000433
Neutron diffraction study of Li1+x (Li2x/3 Fe1-x Sn1+x/3) O4, a nonstoichiometric ramsdellite and its transition to a double hexagonal close packed structure for x = 0
Lacorre, P; Hervieu, M; Pannetier, J; Choisnet, J; Raveau, B; Journal of Solid State Chemistry 50 (1983) 196–203; doi:10.1016/0022-4596(83)90188-3

data_1000434
_publ_section_title
;
Neutron diffraction study of Li1+x (Li2x/3 Fe1-x Sn1+x/3) O4, a
nonstoichiometric ramsdellite and its transition to a double hexagonal
close packed structure for x = 0
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              196
_journal_page_last               203
_journal_paper_doi               10.1016/0022-4596(83)90188-3
_journal_volume                  50
_journal_year                    1983
_chemical_formula_structural     'Li Fe Sn O4'
_chemical_formula_sum            'Fe Li O4 Sn'
_chemical_name_systematic        'Lithium iron(III) tin(IV) oxide - DH'
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   6.012(1)
_cell_length_b                   6.012(1)
_cell_length_c                   9.776(2)
_cell_volume                     306.0
_exptl_crystal_density_meas      5.29
_refine_ls_R_factor_all          0.019
_cod_database_code               1000434
Synthetic spheniscidite
Cavellec, M; Riou, D; Ferey, G; Acta Crystallographica C (39,1983-) 50 (1994) 1379–1381; doi:

data_1000435
_publ_section_title              'Synthetic spheniscidite'
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              1379
_journal_page_last               1381
_journal_volume                  50
_journal_year                    1994
_chemical_compound_source        synthetic
_chemical_formula_structural     'Fe2 (N H4) (O H) (P O4)2 (H2 O)2'
_chemical_formula_sum            'Fe2 H9 N O11 P2'
_chemical_name_mineral           Spheniscidite
_chemical_name_systematic
;
Diiron(III) ammonium hydroxide bis(phosphate(V)) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 102.803(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8232(6)
_cell_length_b                   9.7376(8)
_cell_length_c                   9.8716(8)
_cell_volume                     920.8
_refine_ls_R_factor_all          0.026
_cod_original_formula_sum        'H9 Fe2 N O11 P2'
_cod_database_code               1000435
Structural and microstructural studies of the series La2/3-x Li3x ( )1/3-2x Ti O3
Fourquet, J L; Duroy, H; Crosnier-Lopez, M P; Journal of Solid State Chemistry 127 (1996) 283–294; doi:10.1006/jssc.1996.0385

data_1000436
_publ_section_title
;
Structural and microstructural studies of the series La2/3-x Li3x (
)1/3-2x Ti O3
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              283
_journal_page_last               294
_journal_paper_doi               10.1006/jssc.1996.0385
_journal_volume                  127
_journal_year                    1996
_chemical_formula_structural     'La0.597 Li0.21 Ti O3'
_chemical_formula_sum            'La0.597 Li0.21 O3 Ti'
_chemical_name_systematic
;
Lanthanum lithium titanium oxide (0.6/0.2/1/3)
;
_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            2
_cell_length_a                   3.8714(1)
_cell_length_b                   3.8714(1)
_cell_length_c                   7.7789(3)
_cell_volume                     116.6
_refine_ls_R_factor_all          0.113
_cod_original_formula_sum        'La.597 Li.21 O3 Ti'
_cod_database_code               1000436
Structural and microstructural studies of the series La2/3-x Li3x ( )1/3-2x Ti O3
Fourquet, J L; Duroy, H; Crosnier-Lopez, M P; Journal of Solid State Chemistry 127 (1996) 283–294; doi:10.1006/jssc.1996.0385

data_1000437
_publ_section_title
;
Structural and microstructural studies of the series La2/3-x Li3x (
)1/3-2x Ti O3
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              283
_journal_page_last               294
_journal_paper_doi               10.1006/jssc.1996.0385
_journal_volume                  127
_journal_year                    1996
_chemical_formula_structural     'La0.557 Li0.33 Ti O3'
_chemical_formula_sum            'La0.557 Li0.33 O3 Ti'
_chemical_name_systematic
;
Lanthanum lithium titanium oxide (0.6/0.3/1/3)
;
_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            2
_cell_length_a                   3.8741(1)
_cell_length_b                   3.8741(1)
_cell_length_c                   7.7459(5)
_cell_volume                     116.3
_refine_ls_R_factor_all          0.074
_cod_original_formula_sum        'La.557 Li.33 O3 Ti'
_cod_database_code               1000437
Structural and microstructural studies of the series La2/3-x Li3x ( )1/3-2x Ti O3
Fourquet, J L; Duroy, H; Crosnier-Lopez, M P; Journal of Solid State Chemistry 127 (1996) 283–294; doi:10.1006/jssc.1996.0385

data_1000438
_publ_section_title
;
Structural and microstructural studies of the series La2/3-x Li3x (
)1/3-2x Ti O3
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              283
_journal_page_last               294
_journal_paper_doi               10.1006/jssc.1996.0385
_journal_volume                  127
_journal_year                    1996
_chemical_formula_structural     'La0.587 Li0.24 Ti O3'
_chemical_formula_sum            'La0.587 Li0.24 O3 Ti'
_chemical_name_systematic
;
Lanthanum lithium titanium oxide (0.6/0.2/1/3)
;
_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            2
_cell_length_a                   3.87
_cell_length_b                   3.87
_cell_length_c                   7.78
_cell_volume                     116.5
_cod_original_formula_sum        'La.587 Li.24 O3 Ti'
_cod_database_code               1000438
Structural phase transitions in Rb Fe F4: I.Powder and single crystal X- ray diffraction study of the room temperature phase
Moron, M C; Bulou, A; Pique, C; Fourquet, J L; Journal of Physics: Condensed Matter 2 (1990) 8269–8275; doi:10.1088/0953-8984/2/42/005

data_1000439
_publ_section_title
;
Structural phase transitions in Rb Fe F4: I.Powder and single crystal X-
ray diffraction study of the room temperature phase
;
_journal_coden_ASTM              JCOMEL
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              8269
_journal_page_last               8275
_journal_paper_doi               10.1088/0953-8984/2/42/005
_journal_volume                  2
_journal_year                    1990
_chemical_formula_structural     'Rb (Fe F4)'
_chemical_formula_sum            'F4 Fe Rb'
_chemical_name_systematic        'Rubidium tetrafluoroferrate(III)'
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      57
_symmetry_space_group_name_Hall  '-P 2b 2a'
_symmetry_space_group_name_H-M   'P m a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6651(13)
_cell_length_b                   7.6316(15)
_cell_length_c                   6.2789(6)
_cell_volume                     367.3
_refine_ls_R_factor_all          0.065
_cod_database_code               1000439
Ab-initio powder structure determination of CaBa~2~(HPO~4~)~2~(H~2~PO~4~)~2~: a new phosphate with a M(TΦ~4~)~4~ chain structure
Toumi, M.; Chabchoub, S.; Smiri-Dogguy, L.; Laligant, Y.; European Journal of Solid State and Inorganic Chemistry 34 (1997) 1249–1257; doi:

data_1000440
_publ_section_title
;
 Ab-initio powder structure determination of CaBa~2~(HPO~4~)~2~(H~2~PO~4~)~2~:
 a new phosphate with a M(T\F~4~)~4~ chain structure
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              1249
_journal_page_last               1257
_journal_volume                  34
_journal_year                    1997
_chemical_formula_structural     'Ca Ba2 (H P O4)2 (H2 P O4)2'
_chemical_formula_sum            'Ba2 Ca H6 O16 P4'
_chemical_name_systematic
;
Calcium dibarium bis(hydrogenphosphate(V)) bis(dihydrogenphosphate(V))
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.767(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3872(2)
_cell_length_b                   10.2046(1)
_cell_length_c                   5.4946(1)
_cell_volume                     682.3
_database_code_amcsd             0012618
_refine_ls_R_factor_all          0.04
_cod_original_formula_sum        'H6 Ba2 Ca O16 P4'
_cod_database_code               1000440
Sr2 Fe2 F10 . (H2 O), the first hydrated strontium iron(III) fluoride
Le Meins, J-M; Hemon-Ribaud, A; Courbion, G; Acta Crystallographica C (39,1983-) 53 (1997) 1165–1166; doi:

data_1000441
_publ_section_title
;
Sr2 Fe2 F10 . (H2 O), the first hydrated strontium iron(III) fluoride
;
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              1165
_journal_page_last               1166
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     'Sr2 (Fe F5) (Fe (H2 O) F5)'
_chemical_formula_sum            'F10 Fe2 H2 O Sr2'
_chemical_name_systematic
;
Distrontium pentfluoroferrate(III) aquapentafluoroferrate(III)
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.848(2)
_cell_length_b                   19.86699(400)
_cell_length_c                   10.773(3)
_cell_volume                     1679.7
_refine_ls_R_factor_all          0.0772
_cod_original_formula_sum        'H2 F10 Fe2 O Sr2'
_cod_database_code               1000441
Crystal structure of κ-alumina: an X-ray powder diffraction, TEM and NMR study
Ollivier, Benoist; Retoux, Richard; Lacorre, Philippe; Massiot, Dominique; Férey, Gérard; Journal of Materials Chemistry 7 (1997) 1049–1056; doi:10.1039/a700054e

data_1000442
_publ_section_title
;
 Crystal structure of \k-alumina: an X-ray powder diffraction, TEM
 and NMR study
;
_journal_coden_ASTM              JMACEP
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1049
_journal_page_last               1056
_journal_paper_doi               10.1039/a700054e
_journal_volume                  7
_journal_year                    1997
_chemical_formula_structural     'Al2 O3'
_chemical_formula_sum            'Al2 O3'
_chemical_name_systematic        'Aluminium oxide - \k'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   4.8437(2)
_cell_length_b                   8.3300(3)
_cell_length_c                   8.9547(4)
_cell_volume                     361.3
_refine_ls_R_factor_all          0.033
_cod_database_code               1000442
"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_1000443
_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     '(H3 O) (Yb3 F10) (H2 O)'
_chemical_formula_sum            'F10 H5 O2 Yb3'
_chemical_name_systematic        'Oxonium triytterbium decafluoride hydrate'
_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                   15.326(1)
_cell_length_b                   15.326(1)
_cell_length_c                   15.326(1)
_cell_volume                     3599.9
_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

;
_cod_original_sg_symbol_H-M      'F d -3 m Z'
_cod_original_formula_sum        'H5 F10 O2 Yb3'
_cod_database_code               1000443