data_[Th12Ge6Te3]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2064]
_cell_length_b [4.2064]
_cell_length_c [42.2823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Th4Ge2Te]
_chemical_formula_sum '[Th12 Ge6 Te3]'
_cell_volume [647.9159]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.1316  1
  Th  Th1  6  0.0000  0.0000  0.2825  1
  Ge  Ge2  6  0.0000  0.0000  0.4241  1
  Te  Te3  3  0.0000  0.0000  0.0000  1
]