data_[Nd4Si12Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.0001]
_cell_length_b [21.3130]
_cell_length_c [4.0632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [NdSi3Ni]
_chemical_formula_sum '[Nd4 Si12 Ni4]'
_cell_volume [346.4014]
_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  0.1680  0.0000  1.0
  Si  Si1  4  0.0000  0.0555  0.5000  1.0
  Si  Si2  4  0.0000  0.2829  0.5000  1.0
  Si  Si3  4  0.0000  0.4444  0.0000  1.0
  Ni  Ni4  4  0.0000  0.3922  0.5000  1.0
]