data_[Nd3Ni36Ge18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ni  1.9100  1.3500  0.7400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.6444]
_cell_length_b [10.6444]
_cell_length_c [8.0423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd(Ni2Ge)6]
_chemical_formula_sum '[Nd3 Ni36 Ge18]'
_cell_volume [789.1348]
_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
[
  Nd  Nd0  3  0.0000  0.0000  0.0000  1
  Ni  Ni1  18  0.0000  0.3808  0.5000  1
  Ni  Ni2  18  0.0861  0.1721  0.3326  1
  Ge  Ge3  18  0.0366  0.5183  0.2614  1
]