data_[Th16Ge4Ru8]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1922]
_cell_length_b [13.4187]
_cell_length_c [13.5269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Th4GeRu2]
_chemical_formula_sum '[Th16 Ge4 Ru8]'
_cell_volume [760.9300]
_cell_formula_units_Z [4]
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  0.0000  0.2702  0.1176  1
  Th  Th1  4  0.0000  0.0000  0.0000  1
  Th  Th2  4  0.0000  0.4422  0.7500  1
  Ge  Ge3  4  0.0000  0.1078  0.7500  1
  Ru  Ru4  8  0.0000  0.3728  0.5595  1
]