data_NbAlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   129.24
_cell_angle_beta   129.24
_cell_angle_gamma   74.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlNi2
_chemical_formula_sum   'Nb1 Al1 Ni2'
_cell_volume   54.02
_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
  Nb  Nb1  1  0.94  0.0  0.8  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.6  1.0
  Ni  Ni3  1  0.0  0.94  0.8  1.0

data_NbAlNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   4.52
_cell_angle_alpha   115.38
_cell_angle_beta   115.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlNi2
_chemical_formula_sum   'Nb1 Al1 Ni2'
_cell_volume   54.02
_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
  Nb  Nb0  1  0.8  0.86  0.86  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.6  0.6  0.6  1.0
  Ni  Ni3  1  0.86  0.8  0.86  1.0

Nb Al Ni Ni