data_NbAl2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.69
_cell_angle_alpha   105.28
_cell_angle_beta   105.28
_cell_angle_gamma   33.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2Ni
_chemical_formula_sum   'Nb1 Al2 Ni1'
_cell_volume   59.59
_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  Nb2  1  0.93  0.0  0.2  1.0
  Al  Al0  1  0.12  0.0  0.0  1.0
  Al  Al1  1  0.37  0.0  0.48  1.0
  Ni  Ni3  1  0.6  0.0  0.08  1.0

data_NbAl2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.69
_cell_length_c   4.87
_cell_angle_alpha   105.28
_cell_angle_beta   106.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2Ni
_chemical_formula_sum   'Nb1 Al2 Ni1'
_cell_volume   59.59
_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  0.0  0.2  0.93  1.0
  Al  Al1  1  0.0  0.0  0.12  1.0
  Al  Al2  1  0.0  0.48  0.37  1.0
  Ni  Ni3  1  0.0  0.08  0.6  1.0

Nb Al Al Ni
Nb Al Al Ni 0 3 o o o 0 1 + o o 0 2 + o o 1 2 o o o 2 3 o o o 2 3 o o + 