#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1000388.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_1000388
_chemical_name_systematic          'Tricalcium dithallate'
_chemical_formula_structural       '(Ca2.8 Tl0.2) (Tl2 O6)'
_chemical_formula_sum              'Ca2.8 O6 Tl2.2'
_publ_section_title
;
The calcium thallate Ca3 Tl2 O6, third member of the 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                    115
_journal_year                      1995
_journal_page_first                508
_journal_page_last                 513
_cell_length_a                     11.248(2)
_cell_length_b                     16.51299(200)
_cell_length_c                     3.3329(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       619.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b a m'
_symmetry_Int_Tables_number        55
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Tl3+   3.000
  Ca2+   2.000
  O2-   -2.033
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 g 0.1346(2) 0.04572(3) 0. 1.  0 d
  Tl2   Tl3+   4 g 0.0852(2) 0.6491(1) 0. 1.  0 d
  Ca1   Ca2+   4 h 0.1703(5) 0.2264(3) 0.5 0.90(5)  0 d
  Tl3   Tl3+   4 h 0.1703(5) 0.2264(3) 0.5 0.10(5)  0 d
  Ca2   Ca2+   4 h 0.1349(5) 0.4592(4) 0.5 0.90(5)  0 d
  Tl4   Tl3+   4 h 0.1349(5) 0.4592(4) 0.5 0.10(5)  0 d
  Ca3   Ca2+   4 h 0.3936(6) 0.3548(5) 0.5 1.  0 d
  O1    O2-    4 g 0.053(2) 0.157(2) 0. 1.  0 d
  O2    O2-    2 c 0.5 0. 0. 1.  0 d
  O3    O2-    4 g 0.275(2) 0.429(1) 0. 1.  0 d
  O4    O2-    2 b 0. 0. 0.5 1.  0 d
  O5    O2-    4 h 0.289(2) 0.091(2) 0.5 1.  0 d
  O6    O2-    4 h 0.046(2) 0.332(1) 0.5 1.  0 d
  O7    O2-    4 g 0.305(2) 0.263(2) 0. 1.  0 d
_refine_ls_R_factor_all            0.048