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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/1/00/85/1008534.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_1008534
loop_
_publ_author_name
'Ruchaud, N'
'Grannec, J'
'Hagenmuller, P'
'Soubeyroux, J L'
_publ_section_title
;
A neutron diffraction study of the anion-excess cubic ReO₃-type
derived phase Fe~.8~Zr~.2~F~3.2~
;
_journal_coden_ASTM              JALCEU
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              263
_journal_page_last               270
_journal_paper_doi               10.1016/0925-8388(92)90750-4
_journal_volume                  183
_journal_year                    1992
_chemical_formula_structural     '(Fe0.8 Zr0.2) F3.2'
_chemical_formula_sum            'F3.2 Fe0.8 Zr0.2'
_chemical_name_systematic        'Iron zirconium fluoride (0.8/0.2/3.2)'
_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            24
_cell_length_a                   7.6827(4)
_cell_length_b                   7.6827(4)
_cell_length_c                   7.6827(4)
_cell_volume                     453.5
_refine_ls_R_factor_all          0.015
_cod_original_formula_sum        'F3.2 Fe.8 Zr.2'
_cod_database_code               1008534
loop_
_symmetry_equiv_pos_as_xyz
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y,z,x
z,x,y
x,z,y
y,x,z
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1/2+z,1/2+x,y
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1/2+y,x,1/2+z
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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
Fe1 Fe3+ 24 e 0. 0. 0.0122(2) 0.4 0 d
Zr1 Zr4+ 24 e 0. 0. 0.0122(2) 0.1 0 d
Fe2 Fe3+ 24 e 0.5 0.5 0.5122(2) 0.4 0 d
Zr2 Zr4+ 24 e 0.5 0.5 0.5122(2) 0.1 0 d
F1 F1- 96 k 0.25 0.0225(1) 0.0225(1) 0.7075 0 d
F2 F1- 192 l 0.25 0.141(9) 0.073(7) 0.0463 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Zr4+ 4.000
F1- -1.000
