data_[Th12Cu2S10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0507]
_cell_length_b [12.1802]
_cell_length_c [7.0774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1809]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6CuS5]
_chemical_formula_sum '[Th12 Cu2 S10]'
_cell_volume [574.0620]
_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  8  0.2486  0.3326  0.7506  1
  Th  Th1  4  0.2482  0.5000  0.2498  1
  Cu  Cu2  2  0.0000  0.0000  0.0000  1
  S  S3  4  0.0000  0.1646  0.5000  1
  S  S4  4  0.0000  0.3330  0.0000  1
  S  S5  2  0.0000  0.5000  0.5000  1
]