data_[Th12Ge4P6Se2]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3720]
_cell_length_b [4.2068]
_cell_length_c [8.4294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4817]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th6Ge2P3Se]
_chemical_formula_sum '[Th12 Ge4 P6 Se2]'
_cell_volume [633.5304]
_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  0.0023  0.0000  0.7363  1
  Th  Th1  4  0.1656  0.5000  0.5882  1
  Th  Th2  4  0.1715  0.5000  0.0799  1
  Ge  Ge3  4  0.1648  0.0000  0.3304  1
  P  P4  4  0.1658  0.0000  0.8340  1
  P  P5  2  0.0000  0.5000  0.5000  1
  Se  Se6  2  0.0000  0.5000  0.0000  1
]