#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/12/1001229.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_1001229
_chemical_name_systematic
;
DILITHIUM DICHROMIUM IRON(III) ANTIMONY(V) OXIDE
;
_chemical_formula_structural       'LI2 CR2 FE SB O8'
_chemical_formula_sum              'Cr2 Fe Li2 O8 Sb'
_publ_section_title
;
Hexagonal-spinel transitions in antimonates Li~2~ Cr(~3-x~) M(III)~x~
Sb O~8~
;
loop_
_publ_author_name
  'Tarte, P'
  'Cahay, R'
  'Preudhomme, J'
  'Hervieu, M'
  'Choisnet, J'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    44
_journal_year                      1982
_journal_page_first                282
_journal_page_last                 289
_cell_length_a                     5.867(2)
_cell_length_b                     5.867(2)
_cell_length_c                     9.542(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       284.4
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Li1+   1.000
  Cr3+   3.000
  Fe3+   3.000
  Sb5+   5.000
  O2-   -2.000
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 b 0.3333 0.6667 -0.097(6) 1.  0 d
  Li2   Li1+   2 a 0. 0. 0.523(12) 1.  0 d
  Cr1   Cr3+   6 c 0.1710(4) -0.1710(4) 0.2118(6) 0.6667  0 d
  Fe1   Fe3+   6 c 0.1710(4) -0.1710(4) 0.2118(6) 0.3333  0 d
  Sb1   Sb5+   2 b 0.3333 0.6667 0.4914(2) 1.  0 d
  O1    O2-    2 a 0. 0. 0.310(3) 1.  0 d
  O2    O2-    2 b 0.3333 0.6667 0.101(4) 1.  0 d
  O3    O2-    6 c 0.475(1) -0.475(1) 0.365(4) 1.  0 d
  O4    O2-    6 c 0.171(2) -0.171(2) 0.598(5) 1.  0 d
_refine_ls_R_factor_all            0.052
_cod_database_code 1001229