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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/85/1008591.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008591
loop_
_publ_author_name
'Soubeyroux, J L'
'Reau, J M'
'Wahbi, M'
Senegas
'Soo, S K'
_publ_section_title
;
Neutron diffraction investigation of the Ba₁₋ₓBiₓF₂₋ₓ solid
solution
;
_journal_coden_ASTM              SSCOA4
_journal_issue                   2
_journal_name_full               'Solid State Communications'
_journal_page_first              63
_journal_page_last               70
_journal_paper_doi               10.1016/0038-1098(92)90673-W
_journal_volume                  82
_journal_year                    1992
_chemical_formula_structural     '(Ba0.8 Bi0.2) F2.2'
_chemical_formula_sum            'Ba0.8 Bi0.2 F2.2'
_chemical_name_systematic        'Barium bismuth fluoride (0.8/0.2/2.2)'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1118(1)
_cell_length_b                   6.1118(1)
_cell_length_c                   6.1118(1)
_cell_volume                     228.3
_refine_ls_R_factor_all          0.046
_cod_original_formula_sum        'Ba.8 Bi.2 F2.2'
_cod_database_code               1008591
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
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-x,-y,z
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z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
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1/2+y,1/2+x,z
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z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 a 0. 0. 0. 0.8 0 d
Bi1 Bi3+ 4 a 0. 0. 0. 0.2 0 d
F1 F1- 8 c 0.25 0.25 0.25 0.850(15) 0 d
F2 F1- 48 i 0.5 0.351(5) 0.351(5) 0.0308 0 d
F3 F1- 32 f 0.433(5) 0.433(5) 0.433(5) 0.0163 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Bi3+ 3.000
F1- -1.000
