data_[Th1S2Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.7224]
_cell_length_b [8.6681]
_cell_length_c [8.7970]
_cell_angle_alpha [90.6356]
_cell_angle_beta [90.2170]
_cell_angle_gamma [102.2855]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Th(SBr2)2]
_chemical_formula_sum '[Th1 S2 Br4]'
_cell_volume [277.3233]
_cell_formula_units_Z [1]
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  0.0000  0.0000  0.0000  1
  S  S1  2  0.1910  0.4389  0.4837  1
  Br  Br2  2  0.3629  0.7260  0.9425  1
  Br  Br3  2  0.4749  0.9435  0.2633  1
]