data_[Nd1Al1Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [5.1407]
_cell_length_b [5.1407]
_cell_length_c [3.8777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [NdAlNi4]
_chemical_formula_sum '[Nd1 Al1 Ni4]'
_cell_volume [88.7455]
_cell_formula_units_Z [1]
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  1  0.6667  0.3333  0.0000  1.0
  Al  Al1  1  0.0000  0.0000  0.0000  1.0
  Ni  Ni2  3  0.1690  0.3379  0.5000  1.0
  Ni  Ni3  1  0.3333  0.6667  0.0000  1.0
]