data_[Nd12Ni12Bi16]
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
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.8861]
_cell_length_b [9.8861]
_cell_length_c [9.8861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Nd3Ni3Bi4]
_chemical_formula_sum '[Nd12 Ni12 Bi16]'
_cell_volume [966.2237]
_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  12  0.0000  0.2500  0.8750  1.0
  Ni  Ni1  12  0.0000  0.2500  0.3750  1.0
  Bi  Bi2  16  0.0765  0.4235  0.5765  1.0
]