data_[Th12Ni4Ge12]
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 [C2/m]
_cell_length_a [10.9538]
_cell_length_b [4.2747]
_cell_length_c [14.7241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7663]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th3NiGe3]
_chemical_formula_sum '[Th12 Ni4 Ge12]'
_cell_volume [644.6458]
_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  4  0.0265  0.5000  0.3875  1
  Th  Th1  4  0.1012  0.5000  0.9188  1
  Th  Th2  4  0.2401  0.5000  0.2334  1
  Ni  Ni3  4  0.2363  0.0000  0.3923  1
  Ge  Ge4  4  0.0273  0.0000  0.2425  1
  Ge  Ge5  4  0.1205  0.0000  0.0753  1
  Ge  Ge6  4  0.1576  0.0000  0.5438  1
]