#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008562.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_1008562
_chemical_name_systematic          'Iron zirconium fluoride (0.8/0.2/3.2)'
_chemical_formula_structural       '(Fe0.8 Zr0.2) F3.2'
_chemical_formula_sum              'F3.2 Fe.8 Zr.2'
_publ_section_title
;
A neutron diffraction study of the anion-excess cubic ReO~3~-type
derived phase Fe~0.80~Zr~0.20~F~3.20~
;
loop_
_publ_author_name
  'Ruchaud, N'
  'Grannec, J'
  'Hagenmuller, P'
  'Soubeyroux, J L'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    183
_journal_year                      1992
_journal_page_first                263
_journal_page_last                 270
_cell_length_a                     3.8413(4)
_cell_length_b                     3.8413(4)
_cell_length_c                     3.8413(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       56.7
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P m -3 m'
_symmetry_Int_Tables_number        221
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  'x,z,y'
  'y,x,z'
  'z,y,x'
  'x,-y,-z'
  'y,-z,-x'
  'z,-x,-y'
  'x,-z,-y'
  'y,-x,-z'
  'z,-y,-x'
  '-x,y,-z'
  '-y,z,-x'
  '-z,x,-y'
  '-x,z,-y'
  '-y,x,-z'
  '-z,y,-x'
  '-x,-y,z'
  '-y,-z,x'
  '-z,-x,y'
  '-x,-z,y'
  '-y,-x,z'
  '-z,-y,x'
  '-x,-y,-z'
  '-y,-z,-x'
  '-z,-x,-y'
  '-x,-z,-y'
  '-y,-x,-z'
  '-z,-y,-x'
  '-x,y,z'
  '-y,z,x'
  '-z,x,y'
  '-x,z,y'
  '-y,x,z'
  '-z,y,x'
  'x,-y,z'
  'y,-z,x'
  'z,-x,y'
  'x,-z,y'
  'y,-x,z'
  'z,-y,x'
  'x,y,-z'
  'y,z,-x'
  'z,x,-y'
  'x,z,-y'
  'y,x,-z'
  'z,y,-x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe3+   3.000
  Zr4+   4.000
  F1-   -1.000
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+   6 e 0. 0. 0.024(5) 0.1333  0 d
  Zr1   Zr4+   6 e 0. 0. 0.024(5) 0.0333  0 d
  F1    F1-   12 j 0.5 0.045(1) 0.045(1) 0.2358(42)  0 d
  F2    F1-   24 l 0.5 0.28(2) 0.15(2) 0.0154(21)  0 d
_refine_ls_R_factor_all            0.017