data_[Nd4Y4Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Y  1.2200  1.8000  1.0400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2237]
_cell_length_b [3.7610]
_cell_length_c [8.2375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3061]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NdYNi]
_chemical_formula_sum '[Nd4 Y4 Ni4]'
_cell_volume [305.1862]
_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  0.1682  0.5000  0.0796  1
  Y  Y1  4  0.0848  0.0000  0.3847  1
  Ni  Ni2  4  0.1233  0.5000  0.6707  1
]