#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008186.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
loop_
_publ_author_name
'Beck, H P'
'Strobel, C'
_publ_section_title
;
Th I₃, ein Janus unter den Verbindungen mit Metall-Metall-
Wechselwirkungen
;
_journal_coden_ASTM              ANCEAD
_journal_name_full               'Angewandte Chemie (German Edition)'
_journal_page_first              558
_journal_page_last               559
_journal_volume                  94
_journal_year                    1982
_chemical_formula_structural     'TH I3'
_chemical_formula_sum            'I3 Th'
_chemical_name_systematic        'THORIUM(III) IODIDE - $-beta'
_space_group_IT_number           66
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      66
_symmetry_space_group_name_Hall  '-C 2 2c'
_symmetry_space_group_name_H-M   'C c c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   8.735(2)
_cell_length_b                   20.297(6)
_cell_length_c                   14.661(3)
_cell_volume                     2599.3
_cod_database_code               1008186
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th3+ 3.000
I1- -1.000
