#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011059.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_1011059
_chemical_name_systematic
;
Thallium tecto-20-oxotetraalumohexasilicate pentahydrate
;
_chemical_name_mineral             'Edingtonite (Tl)'
_chemical_compound_source          'artificial'
_chemical_formula_structural       'Tl4 Al4 Si6 O20 (H2 O)5'
_chemical_formula_sum            'Al4 H10 O25 Si6 Tl4'
_[local]_cod_chemical_formula_sum_orig 'H10 Al4 O25 Si6 Tl4'
_publ_section_title
;
An X-ray examination of substituted Edingtonites.
;
loop_
_publ_author_name                  'Taylor, W H'
_journal_name_full
;
Mineralogical Magazine and Journal of the Mineralogical Society (1876-
1968)
;
_journal_coden_ASTM                MIASA6
_journal_volume                    24
_journal_year                      1935
_journal_page_first                208
_journal_page_last                 240
_cell_length_a                     10.
_cell_length_b                     10.
_cell_length_c                     6.65
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       665.0
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P -4 21 m'
_symmetry_Int_Tables_number        113
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,z'
  '1/2+x,1/2-y,-z'
  '-y,x,-z'
  '1/2+y,1/2+x,z'
  'y,-x,-z'
  '1/2-y,1/2-x,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Tl1+   1.000
  Si4+   4.000
  Al3+   3.000
  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+   2 c 0.5 0. 0.486 0.6667  0 d
  Tl2   Tl1+   4 e 0.25 0.25 0.894 0.6667  0 d
  Si1   Si4+   2 a 0. 0. 0. 0.5  0 d
  Al1   Al3+   2 a 0. 0. 0. 0.5  0 d
  Si2   Si4+   8 f 0.1667 0.125 0.375 0.625  0 d
  Al2   Al3+   8 f 0.1667 0.125 0.375 0.375  0 d
  O1    O2-    4 e 0.3 0.2 0.375 1.  0 d
  O2    O2-    8 f 0.028 0.194 0.472 1.  0 d
  O3    O2-    8 f 0.111 0.061 0.139 1.  0 d
  O4    O2-    8 f -1. -1. -1. 0.625  2 dum
  H1    H1+    8 f -1. -1. -1. 1.25  0 dum
_cod_database_code 1011059