data_NbAl2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.1
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   31.55
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2Ni
_chemical_formula_sum   'Nb1 Al2 Ni1'
_cell_volume   60.07
_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  0.05  0.0  0.73  1.0
  Al  Al0  1  0.05  0.0  0.23  1.0
  Al  Al1  1  0.0  0.0  0.34  1.0
  Ni  Ni3  1  0.0  0.0  0.98  1.0

data_NbAl2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.1
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   105.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2Ni
_chemical_formula_sum   'Nb1 Al2 Ni1'
_cell_volume   60.07
_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  0.27  0.05  0.27  1.0
  Al  Al1  1  0.66  0.0  0.66  1.0
  Al  Al2  1  0.77  0.05  0.77  1.0
  Ni  Ni3  1  0.02  0.0  0.02  1.0

Nb Al Al Ni