data_[Nd4Nb4Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Nb  1.6000  1.4500  0.8200
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [10.7761]
_cell_length_b [4.7342]
_cell_length_c [4.7890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [NdNbNi]
_chemical_formula_sum '[Nd4 Nb4 Ni4]'
_cell_volume [244.3172]
_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  0.3336  0.0000  0.3010  1
  Nb  Nb1  4  0.1196  0.0000  0.8023  1
  Ni  Ni2  2  0.0000  0.0000  0.3283  1
  Ni  Ni3  2  0.5000  0.0000  0.7986  1
]