data_[Th12P6C4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  P  2.1900  1.0000  0.5500
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5175]
_cell_length_b [3.9816]
_cell_length_c [8.1173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6555]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6P3C2S]
_chemical_formula_sum '[Th12 P6 C4 S2]'
_cell_volume [550.1621]
_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  0.0114  0.0000  0.2576  1
  Th  Th1  4  0.1703  0.5000  0.1106  1
  Th  Th2  4  0.1744  0.5000  0.5677  1
  P  P3  4  0.1620  0.0000  0.8332  1
  P  P4  2  0.0000  0.5000  0.5000  1
  C  C5  4  0.1683  0.0000  0.3326  1
  S  S6  2  0.0000  0.5000  0.0000  1
]