#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000476.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_1000476
_chemical_name_systematic          'Iron trifluoride'
_chemical_formula_structural       'Fe F3'
_chemical_formula_sum              'F3 Fe'
_publ_section_title
;
Single crystal refinement of the structure of rhombohedral Fe F3
;
loop_
_publ_author_name
  'Leblanc, M'
  'Pannetier, J'
  'Ferey, G'
  'de=Pape, R'
_journal_name_full                 'Revue de Chimie Minerale'
_journal_coden_ASTM                RVCMA8
_journal_volume                    22
_journal_year                      1985
_journal_page_first                107
_journal_page_last                 114
_cell_length_a                     5.362(1)
_cell_length_b                     5.362(1)
_cell_length_c                     5.362(1)
_cell_angle_alpha                  57.94(2)
_cell_angle_beta                   57.94(2)
_cell_angle_gamma                  57.94(2)
_cell_volume                       103.9
_cell_formula_units_Z              2
_exptl_crystal_density_meas        3.6(5)
_symmetry_space_group_name_H-M     'R -3 c R'
_symmetry_Int_Tables_number        167
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  '-x,-y,-z'
  '-y,-z,-x'
  '-z,-x,-y'
  '1/2+y,1/2+x,1/2+z'
  '1/2+z,1/2+y,1/2+x'
  '1/2+x,1/2+z,1/2+y'
  '1/2-y,1/2-x,1/2-z'
  '1/2-z,1/2-y,1/2-x'
  '1/2-x,1/2-z,1/2-y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe3+   3.000
  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+   2 b 0. 0. 0. 1.  0 d
  F1    F1-    6 e -0.1607(1) 0.6607(1) 0.25 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Fe1   0.0056(1) -0.0020(1) -0.002 0.0056 -0.002 0.0056
  F1    0.0112(2) -0.0079(1) -0.0029(1) 0.0112 -0.0029 0.0112
_refine_ls_R_factor_all            0.015