#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001288.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_1001288
_chemical_name_systematic          'LITHIUM ZINC TIN OXIDE (1.6/1.6/2.8/8)'
_chemical_formula_structural       'LI1.6 ZN1.6 SN2.8 O8'
_chemical_formula_sum              'Li1.6 O8 Sn2.8 Zn1.6'
_publ_section_title
;
Une nouvelle structure hexagonale compacte ordonne: les oxydes (sn -
x3)~octa~ (M - Li)~tetra~ O~8~ avec X = Sn(Ti)+ M + Li et M = Zn, Mg
;
loop_
_publ_author_name
  'Choisnet, J'
  'Raveau, B'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    14
_journal_year                      1979
_journal_page_first                1381
_journal_page_last                 1389
_cell_length_a                     6.067(4)
_cell_length_b                     6.067(4)
_cell_length_c                     9.880(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       314.9
_cell_formula_units_Z              2
_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
  Sn4+   4.000
  Zn2+   2.000
  Li1+   1.000
  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
  Sn1   Sn4+   2 b 0.3333 0.6667 0.497(2) 1.  0 d
  Sn2   Sn4+   6 c 0.169(1) -0.169(1) 0.221(1) 0.6  0 d
  Zn1   Zn2+   6 c 0.169(1) -0.169(1) 0.221(1) 0.2  0 d
  Li1   Li1+   6 c 0.169(1) -0.169(1) 0.221(1) 0.2  0 d
  Zn2   Zn2+   2 b 0.3333 0.6667 -0.083(4) 1.  0 d
  Li2   Li1+   2 a 0. 0. 0.541(20) 1.  0 d
  O1    O2-    2 a 0. 0. 0.353(8) 1.  0 d
  O2    O2-    2 b 0.3333 0.6667 0.128(7) 1.  0 d
  O3    O2-    6 c 0.478(6) -0.478(6) 0.378(8) 1.  0 d
  O4    O2-    6 c 0.161(3) -0.161(3) 0.618(5) 1.  0 d
_refine_ls_R_factor_all            0.052
_cod_database_code 1001288