data_ThI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.11
_cell_length_b   14.39
_cell_length_c   23.67
_cell_angle_alpha   102.8
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThI4
_chemical_formula_sum   'Th4 I16'
_cell_volume   2694.78
_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  0.52  0.78  0.1  1.0
  Th  Th1  1  0.02  0.92  0.1  1.0
  Th  Th2  1  0.48  0.42  0.1  1.0
  Th  Th3  1  0.98  0.28  0.1  1.0
  I  I4  1  0.87  0.7  0.05  1.0
  I  I5  1  0.37  1.0  0.14  1.0
  I  I6  1  0.59  0.62  0.18  1.0
  I  I7  1  0.41  0.57  0.02  1.0
  I  I8  1  0.25  0.81  1.0  1.0
  I  I9  1  0.75  0.88  0.2  1.0
  I  I10  1  0.69  0.93  0.03  1.0
  I  I11  1  0.19  0.77  0.17  1.0
  I  I12  1  0.09  0.07  0.02  1.0
  I  I13  1  0.91  0.12  0.18  1.0
  I  I14  1  0.13  0.5  0.14  1.0
  I  I15  1  0.63  0.2  0.05  1.0
  I  I16  1  0.75  0.38  0.2  1.0
  I  I17  1  0.25  0.31  1.0  1.0
  I  I18  1  0.31  0.27  0.17  1.0
  I  I19  1  0.81  0.43  0.03  1.0

Th Th Th Th I I I I I I I I I I I I I I I I 0 7 o o o 0 11 o o o 0 8 o o - 0 5 o o o 0 4 o o o 0 6 o o o 0 10 o o o 0 9 o o o 1 4 - o o 1 9 - o o 1 10 - o o 1 13 - + o 1 8 o o - 1 11 o o o 1 12 o + o 1 5 o o o 2 17 o o - 2 18 o o o 2 7 o o o 2 14 o o o 2 15 o o o 2 16 o o o 2 19 o o o 2 6 o o o 3 15 o o o 3 13 o o o 3 19 o o o 3 16 o o o 3 12 + o o 3 18 + o o 3 17 + o - 3 14 + o o 4 7 o o o 4 19 o o o 4 6 o o o 4 10 o o o 4 9 o o o 4 8 + o - 4 11 + o o 5 8 o o - 5 11 o o o 5 18 o + o 5 12 o + o 5 13 - + o 5 10 o o o 5 9 o o o 6 14 o o o 6 7 o o o 6 11 o o o 6 16 o o o 6 9 o o o 7 14 o o o 7 17 o o - 7 8 o o - 7 19 o o o 8 12 o + + 8 10 o o + 9 11 + o o 9 13 o + o 10 15 o + o 10 12 + + o 11 14 o o o 12 15 - o o 12 13 - o o 12 17 o o - 13 16 o o o 13 15 o o o 13 18 + o o 14 19 - o o 14 16 - o o 14 17 o o - 14 18 o o o 15 17 o o - 15 18 o o o 15 19 o o o 15 16 o o o 16 18 o o o 17 19 - o + 
data_ThI4
_symmetry_space_group_name_H-M   P2_1/c
_cell_length_a   23.67
_cell_length_b   8.11
_cell_length_c   14.39
_cell_angle_alpha   90.0
_cell_angle_beta   102.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   14
_chemical_formula_structural   ThI4
_chemical_formula_sum   'Th4 I16'
_cell_volume   2694.78
_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+1/2, -z+1/2'
  4  'x, -y+1/2, z+1/2'
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  0.02  0.82  1.0
  I  I1  4  0.05  0.13  0.4  1.0
  I  I2  4  0.07  0.19  0.67  1.0
  I  I3  4  0.08  0.59  0.52  1.0
  I  I4  4  0.1  0.75  0.28  1.0

Th Th Th Th I I I I I I I I I I I I I I I I