data_[Th12As2Pt6S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  As  2.1800  1.1500  0.6600
  Pt  2.2800  1.3500  0.8050
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.5581]
_cell_length_b [4.1199]
_cell_length_c [8.5668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6AsPt3S2]
_chemical_formula_sum '[Th12 As2 Pt6 S4]'
_cell_volume [627.0513]
_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  0.0019  0.0000  0.7435  1
  Th  Th1  4  0.1672  0.5000  0.5799  1
  Th  Th2  4  0.1696  0.5000  0.0778  1
  As  As3  2  0.0000  0.5000  0.0000  1
  Pt  Pt4  4  0.1666  0.0000  0.8274  1
  Pt  Pt5  2  0.0000  0.5000  0.5000  1
  S  S6  4  0.1655  0.0000  0.3278  1
]