data_[Th12Ge2Se4S6]
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
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1792]
_cell_length_b [12.4147]
_cell_length_c [7.1913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3846]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6GeSe2S3]
_chemical_formula_sum '[Th12 Ge2 Se4 S6]'
_cell_volume [604.6077]
_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  0.2465  0.3351  0.7344  1
  Th  Th1  4  0.2414  0.0000  0.7350  1
  Ge  Ge2  2  0.0000  0.0000  0.0000  1
  Se  Se3  4  0.0000  0.3331  0.0000  1
  S  S4  4  0.0000  0.1655  0.5000  1
  S  S5  2  0.0000  0.5000  0.5000  1
]