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#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/14/1001437.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_1001437
_chemical_name_systematic
;
Hemicalcium hemilithium hemiiron(III) hemitin(IV) oxide
;
_chemical_formula_structural       '(Ca.5 Li.5) (Fe1.5 Sn.5) O4'
_chemical_formula_sum            'Ca0.5 Fe1.5 Li0.5 O4 Sn0.5'
_[local]_cod_chemical_formula_sum_orig 'Ca.5 Fe1.5 Li.5 O4 Sn.5'
_publ_section_title
;
De Nouveaux Ferrites de Calcium Substitues, Isotypes De Ca Fe~2~ O~4~:
Les Oxydes Ca~1-x~ Li~x~ (Fe~2-x~ Sn~ ~x) O~4~ (0 < x <=0.60)
;
loop_
_publ_author_name
  'Archaimbault, F'
  'Choisnet, J'
  'Hervieu, M'
  'Raveau, B'
_journal_name_full                 'Annales de Chimie (Paris) (Vol=Year)'
_journal_coden_ASTM                ANCPAC
_journal_volume                    12
_journal_year                      1987
_journal_page_first                23
_journal_page_last                 32
_cell_length_a                     9.285(3)
_cell_length_b                     10.869(5)
_cell_length_c                     3.020(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       304.8
_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
  Li1+   1.000
  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 0.774(2) 0.667(2) 0.25 0.5  0 d
  Li1   Li1+   4 c 0.774(2) 0.667(2) 0.25 0.5  0 d
  Fe1   Fe3+   4 c 0.4363(7) 0.6085(6) 0.25 0.75  0 d
  Sn1   Sn4+   4 c 0.4363(7) 0.6085(6) 0.25 0.25  0 d
  Fe2   Fe3+   4 c 0.4105(8) 0.1051(6) 0.25 0.75  0 d
  Sn2   Sn4+   4 c 0.4105(8) 0.1051(6) 0.25 0.25  0 d
  O1    O2-    4 c 0.214(2) 0.167(2) 0.25 1.  0 d
  O2    O2-    4 c 0.129(2) 0.458(2) 0.25 1.  0 d
  O3    O2-    4 c 0.514(3) 0.785(2) 0.25 1.  0 d
  O4    O2-    4 c 0.419(2) 0.425(2) 0.25 1.  0 d
_refine_ls_R_factor_all            0.074
_cod_database_code 1001437