data_[Th2Sc6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.6584]
_cell_length_b [3.7920]
_cell_length_c [10.8921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0212]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Th(ScS2)3]
_chemical_formula_sum '[Th2 Sc6 S12]'
_cell_volume [416.1838]
_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  2  0.0529  0.2500  0.7021  1
  Sc  Sc1  2  0.1610  0.2500  0.0863  1
  Sc  Sc2  2  0.3244  0.7500  0.5008  1
  Sc  Sc3  2  0.4428  0.2500  0.8377  1
  S  S4  2  0.0821  0.7500  0.9126  1
  S  S5  2  0.1237  0.2500  0.4668  1
  S  S6  2  0.1994  0.7500  0.2516  1
  S  S7  2  0.2717  0.7500  0.7323  1
  S  S8  2  0.3900  0.2500  0.0565  1
  S  S9  2  0.4783  0.2500  0.6143  1
]