#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1008186.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_1008186
_chemical_name_systematic          'THORIUM(III) IODIDE - $-beta'
_chemical_formula_structural       'TH I3'
_chemical_formula_sum              'I3 Th'
_publ_section_title
;
Th I~3~, ein Janus unter den Verbindungen mit Metall-Metall-
Wechselwirkungen
;
loop_
_publ_author_name
  'Beck, H P'
  'Strobel, C'
_journal_name_full                 'Angewandte Chemie (German Edition)'
_journal_coden_ASTM                ANCEAD
_journal_volume                    94
_journal_year                      1982
_journal_page_first                558
_journal_page_last                 559
_cell_length_a                     8.735(2)
_cell_length_b                     20.297(6)
_cell_length_c                     14.661(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2599.3
_cell_formula_units_Z              16
_symmetry_space_group_name_H-M     'C c c m'
_symmetry_Int_Tables_number        66
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,1/2-z'
  'x,-y,1/2-z'
  '-x,-y,-z'
  'x,y,-z'
  'x,-y,1/2+z'
  '-x,y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2-y,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,-z'
  '1/2+x,1/2+y,-z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Th3+   3.000
  I1-   -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
  Th1   Th3+   4 d 0. 0.5 0. 1.  0 d
  Th2   Th3+   4 b 0. 0.5 0.25 1.  0 d
  Th3   Th3+   8 l 0.3270(3) 0.1716(1) 0. 1.  0 d
  I1    I1-    8 k 0.25 0.25 0.1826(3) 1.  0 d
  I2    I1-   16 m 0.2894(4) 0.4510(2) 0.1302(2) 1.  0 d
  I3    I1-   16 m 0.1133(4) 0.3773(2) 0.3708(2) 1.  0 d
  I4    I1-    8 l -0.0318(6) 0.1994(2) 0. 1.  0 d