#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004058.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_1004058
_chemical_name_systematic
;
Dithallium thallium(III) hydroxide bis(sulfate)
;
_chemical_formula_structural       'Tl2 Tl O H (S O4)2'
_chemical_formula_sum              'H O9 S2 Tl3'
_publ_section_title
;
On Basic Thallium Sulfates: Structure of Tl~2~ Tl OH(SO~4~)~2~
;
loop_
_publ_author_name
  'Abraham, F'
  'Nowogrocki, G'
  'Jolibois, B'
  'Laplace, G'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    47
_journal_year                      1983
_journal_page_first                1
_journal_page_last                 5
_cell_length_a                     7.758(3)
_cell_length_b                     17.587(9)
_cell_length_c                     7.356(3)
_cell_angle_alpha                  90
_cell_angle_beta                   119.91(3)
_cell_angle_gamma                  90
_cell_volume                       870.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 c 1'
_symmetry_Int_Tables_number        9
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Tl1+   1.000
  Tl3+   3.000
  S6+    6.000
  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   Tl1+   4 a -0.0445(2) 0.1131(1) 0.2167(2) 1.  0 d
  Tl2   Tl1+   4 a -0.0330(2) 0.5206(1) 0.1911(2) 1.  0 d
  Tl3   Tl3+   4 a 0.25 0.2467(1) 0. 1.  0 d
  S1    S6+    4 a -0.0266(7) 0.3222(2) 0.2417(8) 1.  0 d
  S2    S6+    4 a 0.4920(8) 0.4128(3) 0.2502(9) 1.  0 d
  O1    O2-    4 a -0.1281(22) 0.3638(9) 0.0401(25) 1.  0 d
  O2    O2-    4 a 0.4115(25) 0.3569(10) 0.0688(28) 1.  0 d
  O3    O2-    4 a 0.6285(25) 0.4643(10) 0.2290(28) 1.  0 d
  O4    O2-    4 a -0.1667(24) 0.2697(9) 0.2595(26) 1.  0 d
  O5    O2-    4 a 0.1311(24) 0.2742(9) 0.2499(27) 1.  0 d
  O6    O2-    4 a 0.3299(25) 0.4537(10) 0.2501(27) 1.  0 d
  O7    O2-    4 a 0.0515(22) 0.3739(9) 0.4205(24) 1.  0 d
  O8    O2-    4 a 0.6051(26) 0.3688(10) 0.4529(28) 1.  0 d
  O9    O2-    4 a 0.4853(20) 0.1959(7) 0.2821(21) 1.  0 d
  H1    H1+    4 ? -1. -1. -1. 1.  0 dum
_refine_ls_R_factor_all            0.033
_cod_database_code 1004058