data_[Th12C6S4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7075]
_cell_length_b [3.8428]
_cell_length_c [8.1868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7627]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6C3S2Br]
_chemical_formula_sum '[Th12 C6 S4 Br2]'
_cell_volume [527.4801]
_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  4  0.0110  0.0000  0.7161  1
  Th  Th1  4  0.1595  0.5000  0.6026  1
  Th  Th2  4  0.1797  0.5000  0.0618  1
  C  C3  4  0.1676  0.0000  0.8308  1
  C  C4  2  0.0000  0.5000  0.5000  1
  S  S5  4  0.1645  0.0000  0.3281  1
  Br  Br6  2  0.0000  0.5000  0.0000  1
]