data_Th(TeI)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.73
_cell_length_b   14.33
_cell_length_c   26.43
_cell_angle_alpha   90.0
_cell_angle_beta   109.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th(TeI)2
_chemical_formula_sum   'Th4 Te8 I8'
_cell_volume   2762.71
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Th  Th0  1  0.0  0.14  0.5  1.0
  Th  Th1  1  0.0  0.86  0.5  1.0
  Th  Th2  1  0.5  0.36  0.5  1.0
  Th  Th3  1  0.5  0.64  0.5  1.0
  Te  Te4  1  0.87  0.0  0.4  1.0
  Te  Te5  1  0.13  0.0  0.6  1.0
  Te  Te6  1  0.34  0.0  0.53  1.0
  Te  Te7  1  0.66  0.0  0.47  1.0
  Te  Te8  1  0.37  0.5  0.4  1.0
  Te  Te9  1  0.63  0.5  0.6  1.0
  Te  Te10  1  0.84  0.5  0.53  1.0
  Te  Te11  1  0.16  0.5  0.47  1.0
  I  I12  1  0.77  0.21  0.58  1.0
  I  I13  1  0.23  0.21  0.42  1.0
  I  I14  1  0.73  0.29  0.42  1.0
  I  I15  1  0.27  0.29  0.58  1.0
  I  I16  1  0.27  0.71  0.58  1.0
  I  I17  1  0.73  0.71  0.42  1.0
  I  I18  1  0.23  0.79  0.42  1.0
  I  I19  1  0.77  0.79  0.58  1.0

I I I I Te Te Te Te Th Th 0 7 - + o 0 9 o o o 0 3 o o o 0 3 - o o 0 8 - o o 0 5 - o o 1 4 o + o 1 8 o o o 1 2 o o o 1 2 - o o 1 6 o o o 1 9 o o o 2 9 + o o 2 4 + o o 2 8 o o o 2 6 + - o 3 8 o o o 3 7 o o o 3 9 o o o 3 5 o - o 4 7 o o o 4 9 o o o 4 8 o - o 5 9 o + o 5 8 o o o 5 6 o o o 6 9 o + o 6 8 o o o 6 7 - + o 7 9 o o o 7 8 o - o 
data_Th(TeI)2
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   7.73
_cell_length_b   14.33
_cell_length_c   24.96
_cell_angle_alpha   90.0
_cell_angle_beta   92.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Th(TeI)2
_chemical_formula_sum   'Th4 Te8 I8'
_cell_volume   2762.71
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Th  Th0  4  0.0  0.36  0.5  1.0
  Te  Te1  4  0.03  0.5  0.6  1.0
  Te  Te2  4  0.19  0.0  0.47  1.0
  I  I3  8  0.19  0.21  0.58  1.0
