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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/1/1000432.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_1000432
_chemical_name_systematic          'Lithium iron(III) tin(IV) oxide'
_chemical_name_mineral             '(Ramsdellite group)'
_chemical_formula_structural       'Li Fe Sn O4'
_chemical_formula_sum              'Fe Li O4 Sn'
_publ_section_title
;
Neutron diffraction study of Li1+x (Li2x/3 Fe1-x Sn1+x/3) O4, a
nonstoichiometric ramsdellite and its transition to a double hexagonal
close packed structure for x = 0
;
loop_
_publ_author_name
  'Lacorre, P'
  'Hervieu, M'
  'Pannetier, J'
  'Choisnet, J'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    50
_journal_year                      1983
_journal_page_first                196
_journal_page_last                 203
_cell_length_a                     3.066(1)
_cell_length_b                     5.066(1)
_cell_length_c                     9.874(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       153.4
_cell_formula_units_Z              2
_exptl_crystal_density_meas        5.32
_symmetry_space_group_name_H-M     'P m c n'
_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'
  '1/2+x,-y,-z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,y,z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  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
  Li1   Li1+   4 c 0.25 0.935(6) 0.466(3) 0.38  0 d
  Li2   Li1+   4 c 0.25 0.972(25) 0.605(4) 0.12  0 d
  Fe1   Fe3+   4 c 0.25 0.9861(7) 0.1419(2) 0.5  0 d
  Sn1   Sn4+   4 c 0.25 0.9861(7) 0.1419(2) 0.5  0 d
  O1    O2-    4 c 0.25 0.7076(5) 0.2828(3) 1.  0 d
  O2    O2-    4 c 0.25 0.2039(6) -0.0394(4) 1.  0 d
_refine_ls_R_factor_all            0.015