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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/1/1000434.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_1000434
_chemical_name_systematic          'Lithium iron(III) tin(IV) oxide - DH'
_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                     6.012(1)
_cell_length_b                     6.012(1)
_cell_length_c                     9.776(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       306.0
_cell_formula_units_Z              4
_exptl_crystal_density_meas        5.29
_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
  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+   2 b 0.3333 0.6667 -0.095(4) 0.56  0 d
  Fe1   Fe3+   2 b 0.3333 0.6667 -0.095(4) 0.44  0 d
  Li2   Li1+   2 a 0. 0. 0.502(4) 1.  0 d
  Sn1   Sn4+   2 b 0.3333 0.6667 0.4862(15) 1.  0 d
  Li3   Li1+   6 c 0.1675(15) -0.1675(15) 0.214(9) 0.1467  0 d
  Fe2   Fe3+   6 c 0.1675(15) -0.1675(15) 0.214(9) 0.52  0 d
  Sn2   Sn4+   6 c 0.1675(15) -0.1675(15) 0.214(9) 0.3333  0 d
  O1    O2-    2 a 0. 0. 0.3145(17) 1.  0 d
  O2    O2-    2 b 0.3333 0.6667 0.1076(9) 1.  0 d
  O3    O2-    6 c 0.4808(7) -0.4808(7) 0.3464(15) 1.  0 d
  O4    O2-    6 c 0.1737(16) -0.1737(16) 0.6036(10) 1.  0 d
_refine_ls_R_factor_all            0.019