#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/05/1010518.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_1010518
_chemical_name_systematic          'Rubidium hexabromothallate 1.143-hydrate'
_chemical_formula_structural       'Rb3 Tl Br6 (H2 O)1.143'
_chemical_formula_sum            'Br6 H2.286 O1.143 Rb3 Tl'
_[local]_cod_chemical_formula_sum_orig 'H2.286 Br6 O1.143 Rb3 Tl'
_publ_section_title
;
The Structure of Potassium Hexachlorothalliate Dihydrate
;
loop_
_publ_author_name
  'Hoard, J L'
  'Goldstein, L'
_journal_name_full                 'Journal of Chemical Physics'
_journal_coden_ASTM                JCPSA6
_journal_volume                    3
_journal_year                      1935
_journal_page_first                645
_journal_page_last                 649
_cell_length_a                     16.95
_cell_length_b                     16.95
_cell_length_c                     19.45
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       5588.0
_cell_formula_units_Z              14
_exptl_crystal_density_meas        4.07
_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
  Br1-  -1.000
  Rb1+   1.000
  O2-   -2.000
  H1+    1.000
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+   2 a 0. 0. 0. 1.  0 d
  Tl2   Tl3+   4 c 0. 0.5 0. 1.  0 d
  Tl3   Tl3+   8 f 0.25 0.25 0.25 1.  0 d
  Br1   Br1-   4 e 0. 0. 0.139 1.  0 d
  Br2   Br1-   8 i 0.159 0. 0. 1.  0 d
  Br3   Br1-   8 g 0. 0.5 0.139 1.  0 d
  Br4   Br1-  16 l 0.387 0.113 0. 1.  0 d
  Br5   Br1-  16 m 0.181 -0.181 0.36 1.  0 d
  Br6   Br1-  16 m 0.161 -0.161 0.165 1.  0 d
  Br7   Br1-  16 k 0.363 0.863 0.25 1.  0 d
  Rb1   Rb1+   2 b 0. 0. 0.5 1.  0 d
  Rb2   Rb1+   8 h 0.214 0.214 0. 1.  0 d
  Rb3   Rb1+  16 n 0. 0.295 0.132 1.  0 d
  Rb4   Rb1+  16 n 0. 0.293 0.366 1.  0 d
  O1    O2-   16 n 0. 0.122 0.4 1.  0 d
  H1    H1+    4 e -1. -1. -1. 8.  0 dum
_cod_database_code 1010518