#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001382.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_1001382
_chemical_name_systematic
;
Calcium iron(III) tin(IV) oxide (.75/1.5/.5/4)
;
_chemical_formula_structural       'Ca0.75 Fe1.5 Sn0.5 O4'
_chemical_formula_sum            'Ca0.75 Fe1.5 O4 Sn0.5'
_[local]_cod_chemical_formula_sum_orig 'Ca.75 Fe1.5 O4 Sn.5'
_publ_section_title
;
Non-stoichiometric compounds with a defect Ca Fe~2~ O~4~ structure: The
mixed ferrites Ca~1-x/2~ Fe~2-x~ Sn~x~ O~4~ and Ca~1-(x+y)4$~//~2~
Li~y~ Fe~2-x~ Sn~x~ O~4~
;
loop_
_publ_author_name
  'Archaimbault, F'
  'Odier, P'
  'Choisnet, J'
_journal_name_full                 'Solid State Ionics'
_journal_coden_ASTM                SSIOD3
_journal_volume                    28
_journal_year                      1988
_journal_page_first                1357
_journal_page_last                 1363
_cell_length_a                     9.265
_cell_length_b                     10.945
_cell_length_c                     3.01
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       305.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n a m'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,y,1/2-z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  Fe3+   3.000
  Sn4+   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
  Ca1   Ca2+   4 c 0.751(4) 0.650(3) 0.25 0.75  0 d
  Fe1   Fe3+   4 c 0.443(1) 0.610(1) 0.25 0.75  0 d
  Sn1   Sn4+   4 c 0.443(1) 0.610(1) 0.25 0.25  0 d
  Fe2   Fe3+   4 c 0.414(2) 0.102(1) 0.25 0.75  0 d
  Sn2   Sn4+   4 c 0.414(2) 0.102(1) 0.25 0.25  0 d
  O1    O2-    4 c 0.208(4) 0.166(4) 0.25 1.  0 d
  O2    O2-    4 c 0.127(4) 0.481(4) 0.25 1.  0 d
  O3    O2-    4 c 0.528(5) 0.784(3) 0.25 1.  0 d
  O4    O2-    4 c 0.419(3) 0.424(3) 0.25 1.  0 d
_refine_ls_R_factor_all            0.079