#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1000392.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_1000392
_chemical_name_systematic          'Tetracalcium dithallium carbonate hexaoxide'
_chemical_formula_structural       'Ca4 Tl2 (C O3) O6'
_chemical_formula_sum              'Ca4 O9 Tl2'
_publ_section_title
;
New thallium oxycarbonates built up from rock salt layers: A4 Tl2 C O3
O6 (A=Ca,Sr,Ba)
;
loop_
_publ_author_name
  'Caignaert, V'
  'Hervieu, M'
  'Goutenoire, F'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    116
_journal_year                      1995
_journal_page_first                321
_journal_page_last                 328
_cell_length_a                     4.77944(4)
_cell_length_b                     4.77944(4)
_cell_length_c                     18.21109(20)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       416.0
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I 4/m m m'
_symmetry_Int_Tables_number        139
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,z'
  'x,-y,z'
  '-y,x,z'
  'y,-x,z'
  'y,x,z'
  '-y,-x,z'
  '-x,-y,-z'
  'x,y,-z'
  'x,-y,-z'
  '-x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '-y,-x,-z'
  'y,x,-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,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,1/2+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,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
  '1/2-y,1/2-x,1/2-z'
  '1/2+y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Tl3+   3.000
  Ca2+   2.000
  O2-   -2.000
  C4+    4.000
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+   4 e 0. 0. 0.25268(7) 1.  0 d
  Ca1   Ca2+   8 g 0. 0.5 0.1082(1) 1.  0 d
  O1    O2-    4 d 0. 0.5 0.25 1.  0 d
  O2    O2-    4 e 0. 0. 0.1367(9) 1.  0 d
  O3    O2-    4 e 0. 0. 0.6309(9) 1.  0 d
  C1    C4+    2 a 0. 0. 0. 1.  0 d
  O4    O2-   16 l 0.163(6) 0.236(8) 0. 0.25  0 d
  O5    O2-    8 i 0. 0.24(1) 0. 0.25  0 d
_refine_ls_R_factor_all            0.042