data_[Th12Ge4Te2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ge  2.0100  1.2500  0.7700
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.2387]
_cell_length_b [4.2279]
_cell_length_c [8.3961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8987]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6Ge2TeS3]
_chemical_formula_sum '[Th12 Ge4 Te2 S6]'
_cell_volume [633.5218]
_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  0.0012  0.0000  0.7219  1
  Th  Th1  4  0.1652  0.5000  0.5868  1
  Th  Th2  4  0.1775  0.5000  0.0829  1
  Ge  Ge3  4  0.1661  0.0000  0.3301  1
  Te  Te4  2  0.0000  0.5000  0.0000  1
  S  S5  4  0.1634  0.0000  0.8321  1
  S  S6  2  0.0000  0.5000  0.5000  1
]