data_[Th12Co4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Co  1.8800  1.3500  0.7683
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1689]
_cell_length_b [5.7210]
_cell_length_c [12.1103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Th3CoS2]
_chemical_formula_sum '[Th12 Co4 S8]'
_cell_volume [565.9621]
_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  4  0.1077  0.2500  0.0738  1
  Th  Th1  4  0.1272  0.2500  0.4168  1
  Th  Th2  4  0.1441  0.2500  0.7410  1
  Co  Co3  4  0.1231  0.7500  0.0915  1
  S  S4  4  0.1208  0.7500  0.4176  1
  S  S5  4  0.1317  0.7500  0.7464  1
]