data_global
_amcsd_formula_title 'I3 Th'
loop_
_publ_author_name
'Beck H'
'Strobel C'
_journal_name_full 'Angewandte Chemie'
_journal_volume 94 
_journal_year 1982
_journal_page_first 558
_journal_page_last 559
_publ_section_title
;
 Th I3, ein Janus unter den Verbindungen mit Metall-Metall-Wechselwirkungen
 _cod_database_code 1008186
;
_database_code_amcsd 0016123
_chemical_formula_sum 'Th I3'
_cell_length_a 8.735
_cell_length_b 20.297
_cell_length_c 14.661
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2599.312
_exptl_crystal_density_diffrn      6.263
_symmetry_space_group_name_H-M 'C c c m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  'x,-y,1/2-z'
  '1/2+x,1/2-y,1/2-z'
  'x,y,-z'
  '1/2+x,1/2+y,-z'
  '-x,-y,z'
  '1/2-x,1/2-y,z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Th1   0.00000   0.50000   0.00000
Th2   0.00000   0.50000   0.25000
Th3   0.32700   0.17160   0.00000
I1   0.25000   0.25000   0.18260
I2   0.28940   0.45100   0.13020
I3   0.11330   0.37730   0.37080
I4  -0.03180   0.19940   0.00000