#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007067.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_1007067
_chemical_name_systematic          'Trimanganese(IV) dilithium zinc oxide'
_chemical_formula_structural       'Mn3 Li2 Zn O8'
_chemical_formula_sum              'Li2 Mn3 O8 Zn'
_publ_section_title
;
Etude de deux types d'ordre dans le spinelle Mn~3~ Li~2~ Zn O~8~
;
loop_
_publ_author_name
  'Joubert, J C'
  'Durif, A'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_coden_ASTM                COREAF
_journal_volume                    258
_journal_year                      1964
_journal_page_first                4482
_journal_page_last                 4485
_cell_length_a                     8.192(3)
_cell_length_b                     8.192(3)
_cell_length_c                     8.192(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       549.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 21 3'
_symmetry_Int_Tables_number        198
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  '1/2+x,1/2-y,-z'
  '1/2+y,1/2-z,-x'
  '1/2+z,1/2-x,-y'
  '-x,1/2+y,1/2-z'
  '-y,1/2+z,1/2-x'
  '-z,1/2+x,1/2-y'
  '1/2-x,-y,1/2+z'
  '1/2-y,-z,1/2+x'
  '1/2-z,-x,1/2+y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mn4+   4.000
  Li1+   1.000
  Zn2+   2.000
  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
  Mn1   Mn4+  12 b 0.125 0.375 0.875 1.  0 d
  Li1   Li1+   4 a 0.625 0.625 0.625 1.  0 d
  Li2   Li1+   4 a 0.25 0.25 0.25 1.  0 d
  Zn1   Zn2+   4 a 0. 0. 0. 1.  0 d
  O1    O2-   12 b 0.125 0.125 0.375 1.  0 d
  O2    O2-   12 b 0.125 0.875 0.125 1.  0 d
  O3    O2-    4 a 0.375 0.375 0.375 1.  0 d
  O4    O2-    4 a 0.875 0.875 0.875 1.  0 d