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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001689.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_1001689
_chemical_name_systematic
;
Copper titanium iron(III) antimony oxide (3/0.96/0.98/1/9.12)
;
_chemical_formula_structural       'Cu3 Ti0.96 Fe0.98 Sb O9.12'
_chemical_formula_sum              'Cu3 Fe.98 O9.12 Sb Ti.96'
_publ_section_title
;
A new ordered solid solution with a bixbyite structure: The compounds
Cu2+x Ti2-x Fe2-x Sbx O9 (0< x < 1.4)
;
loop_
_publ_author_name
  'Mouron, P'
  'Choisnet, J'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    22
_journal_year                      1987
_journal_page_first                1355
_journal_page_last                 1362
_cell_length_a                     9.5219(3)
_cell_length_b                     9.5219(3)
_cell_length_c                     9.5219(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       863.3
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'I a -3'
_symmetry_Int_Tables_number        206
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,1/2-z'
  '1/2-x,y,-z'
  '-x,1/2-y,z'
  'y,z,x'
  '-y,1/2-z,x'
  'y,-z,1/2-x'
  '1/2-y,z,-x'
  'z,x,y'
  '1/2-z,x,-y'
  '-z,1/2-x,y'
  'z,-x,1/2-y'
  '-x,-y,-z'
  '-x,y,1/2+z'
  '1/2+x,-y,z'
  'x,1/2+y,-z'
  '-y,-z,-x'
  'y,1/2+z,-x'
  '-y,z,1/2+x'
  '1/2+y,-z,x'
  '-z,-x,-y'
  '1/2+z,-x,y'
  'z,1/2+x,-y'
  '-z,x,1/2+y'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  '1/2+y,1/2+z,1/2+x'
  '1/2-y,-z,1/2+x'
  '1/2+y,1/2-z,-x'
  '-y,1/2+z,1/2-x'
  '1/2+z,1/2+x,1/2+y'
  '-z,1/2+x,1/2-y'
  '1/2-z,-x,1/2+y'
  '1/2+z,1/2-x,-y'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
  '1/2-y,1/2-z,1/2-x'
  '1/2+y,z,1/2-x'
  '1/2-y,1/2+z,x'
  'y,1/2-z,1/2+x'
  '1/2-z,1/2-x,1/2-y'
  'z,1/2-x,1/2+y'
  '1/2+z,x,1/2-y'
  '1/2-z,1/2+x,y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sb5+   5.000
  Fe3+   3.000
  Cu2+   2.153
  Ti4+   4.000
  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
  Sb1   Sb5+   8 b 0.25 0.25 0.25 0.125  0 d
  Fe1   Fe3+   8 b 0.25 0.25 0.25 0.0625  0 d
  Cu1   Cu2+  24 d -0.0339(5) 0. 0.25 0.125  0 d
  Ti1   Ti4+  24 d -0.0339(5) 0. 0.25 0.04  0 d
  Fe2   Fe3+  24 d -0.0339(5) 0. 0.25 0.02  0 d
  O1    O2-   48 e 0.377(1) 0.174(1) 0.396(1) 0.19  0 d