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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000178.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_1000178
_chemical_name_systematic          'Lithium iron iron(III) hexafluoride'
_chemical_formula_structural       'Li Fe2 F6'
_chemical_formula_sum              'F6 Fe2 Li'
_publ_section_title
;
Etude cristallographique et magnetique d'un fluorure inedit de type
trirutile
;
loop_
_publ_author_name
  'Portier, J'
  'Tressaud, A'
  'de=Pape, R'
  'Hagenmueller, P'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_coden_ASTM                CHDCAQ
_journal_volume                    267
_journal_year                      1968
_journal_page_first                1711
_journal_page_last                 1713
_cell_length_a                     4.673(5)
_cell_length_b                     4.673(5)
_cell_length_c                     9.29(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       202.9
_cell_formula_units_Z              2
_exptl_crystal_density_meas        3.75(5)
_symmetry_space_group_name_H-M     'P 42/m n m'
_symmetry_Int_Tables_number        136
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2-z'
  'y,x,z'
  '-y,-x,z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '-y,-x,-z'
  'y,x,-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Li1+   1.000
  Fe2+   2.000
  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
  Li1   Li1+   2 a 0. 0. 0. 1.  0 d
  Fe1   Fe2+   4 e 0. 0. 0.3333 0.5  0 d
  Fe2   Fe3+   4 e 0. 0. 0.3333 0.5  0 d
  F1    F1-    4 f 0.305 0.305 0. 1.  0 d
  F2    F1-    8 j 0.305 0.305 0.333 1.  0 d
_refine_ls_R_factor_all            0.11