data_[Nd4Ni4Ge12]
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 [Cmmm]
_cell_length_a [4.1449]
_cell_length_b [21.9101]
_cell_length_c [4.1700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [NdNiGe3]
_chemical_formula_sum '[Nd4 Ni4 Ge12]'
_cell_volume [378.6957]
_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
[
  Nd  Nd0  4  0.0000  0.3315  0.5000  1.0
  Ni  Ni1  4  0.0000  0.1093  0.0000  1.0
  Ge  Ge2  4  0.0000  0.0567  0.5000  1.0
  Ge  Ge3  4  0.0000  0.2160  0.0000  1.0
  Ge  Ge4  4  0.0000  0.4434  0.0000  1.0
]