#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000379.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_1000379
_chemical_name_systematic          'Calcium dithallate'
_chemical_formula_structural       'Ca (Tl2 O4)'
_chemical_formula_sum              'Ca O4 Tl2'
_publ_section_title
;
Chemical twinning of the rock salt structure: Ca Tl2 O4 and Ca2 Tl2 O5,
the first two members of the new series Can Tl2 On+3
;
loop_
_publ_author_name
  'Goutenoire, F'
  'Caignaert, V'
  'Hervieu, M'
  'Michel, C'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    114
_journal_year                      1995
_journal_page_first                428
_journal_page_last                 434
_cell_length_a                     3.3255(1)
_cell_length_b                     11.022(1)
_cell_length_c                     10.479(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       384.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C m c m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,y,1/2-z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,-y,1/2+z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Tl3+   3.000
  Ca2+   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
  Tl1   Tl3+   8 f 0. 0.3652(1) 0.0725(1) 1.  0 d
  Ca1   Ca2+   4 c 0. 0.1076(6) 0.25 1.  0 d
  O1    O2-    8 f 0. 0.287(1) 0.628(1) 1.  0 d
  O2    O2-    4 a 0. 0. 0. 1.  0 d
  O3    O2-    4 c 0. 0.461(2) 0.25 1.  0 d
_refine_ls_R_factor_all            0.09
_cod_database_code 1000379