data_[Th12Ni12Ge8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ni  1.9100  1.3500  0.7400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1862]
_cell_length_b [10.7671]
_cell_length_c [14.3016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Th3Ni3Ge2]
_chemical_formula_sum '[Th12 Ni12 Ge8]'
_cell_volume [644.6210]
_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  0.0876  0.6055  1
  Th  Th1  4  0.0000  0.3801  0.7500  1
  Ni  Ni2  8  0.0000  0.3873  0.5394  1
  Ni  Ni3  4  0.0000  0.3385  0.2500  1
  Ge  Ge4  8  0.0000  0.2026  0.1006  1
]