data_[Th12Ge6P4S2]
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
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3266]
_cell_length_b [4.2293]
_cell_length_c [8.3941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6131]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6Ge3P2S]
_chemical_formula_sum '[Th12 Ge6 P4 S2]'
_cell_volume [634.9101]
_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  0.0022  0.0000  0.2497  1
  Th  Th1  4  0.1667  0.5000  0.0887  1
  Th  Th2  4  0.1687  0.5000  0.5793  1
  Ge  Ge3  4  0.1654  0.0000  0.8339  1
  Ge  Ge4  2  0.0000  0.5000  0.5000  1
  P  P5  4  0.1663  0.0000  0.3323  1
  S  S6  2  0.0000  0.5000  0.0000  1
]