data_ThCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19
_cell_length_b   7.19
_cell_length_c   7.19
_cell_angle_alpha   106.89
_cell_angle_beta   106.89
_cell_angle_gamma   114.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThCl4
_chemical_formula_sum   'Th2 Cl8'
_cell_volume   283.75
_cell_formula_units_Z   2
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  Th8  1  0.0  0.0  0.0  1.0
  Th  Th9  1  0.0  0.28  0.94  1.0
  Cl  Cl0  1  0.28  0.4  0.34  1.0
  Cl  Cl1  1  0.28  0.6  0.34  1.0
  Cl  Cl2  1  0.0  0.6  0.47  1.0
  Cl  Cl3  1  0.28  0.68  0.6  1.0
  Cl  Cl4  1  0.88  0.0  0.53  1.0
  Cl  Cl5  1  0.68  0.0  0.53  1.0
  Cl  Cl6  1  0.68  0.28  0.4  1.0
  Cl  Cl7  1  0.6  0.0  0.28  1.0

data_ThCl4
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.19
_cell_length_b   7.19
_cell_length_c   7.19
_cell_angle_alpha   106.89
_cell_angle_beta   106.89
_cell_angle_gamma   114.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThCl4
_chemical_formula_sum   'Th2 Cl8'
_cell_volume   283.75
_cell_formula_units_Z   2
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  0.0  0.0  1.0
  Th  Th1  1  0.94  0.66  0.94  1.0
  Cl  Cl2  1  0.06  0.94  0.34  1.0
  Cl  Cl3  1  0.06  0.74  0.34  1.0
  Cl  Cl4  1  0.32  0.91  0.6  1.0
  Cl  Cl5  1  0.47  0.87  0.47  1.0
  Cl  Cl6  1  0.66  0.53  0.53  1.0
  Cl  Cl7  1  0.68  0.28  0.28  1.0
  Cl  Cl8  1  0.72  0.12  0.4  1.0
  Cl  Cl9  1  0.85  0.53  0.53  1.0

Th Th Cl Cl Cl Cl Cl Cl Cl Cl
Th Th Cl Cl Cl Cl Cl Cl Cl Cl 0 1 o o - 0 2 o o o 1 7 - o o 1 6 - o o 1 3 o o + 1 2 o o + 2 3 o o o 3 5 o o o 4 5 o o o 6 7 o o o 7 9 o o o 8 9 o o o 