data_[Th3Sn3Ge6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Sn  1.9600  1.4500  0.8300
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7314]
_cell_length_b [4.7314]
_cell_length_c [22.5826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ThSnGe2]
_chemical_formula_sum '[Th3 Sn3 Ge6]'
_cell_volume [437.8068]
_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  3  -0.0000  -0.0000  0.5000  1
  Sn  Sn1  3  0.0000  0.0000  0.0000  1
  Ge  Ge2  6  0.0000  0.0000  0.1113  1
]