data_BaAl2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.26
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   109.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2Ni
_chemical_formula_sum   'Ba1 Al2 Ni1'
_cell_volume   102.33
_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
  Ba  Ba2  1  0.37  0.0  0.63  1.0
  Al  Al0  1  0.28  0.13  0.59  1.0
  Al  Al1  1  0.46  0.13  0.66  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_BaAl2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   4.57
_cell_length_c   5.56
_cell_angle_alpha   109.2
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2Ni
_chemical_formula_sum   'Ba1 Al2 Ni1'
_cell_volume   102.33
_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
  Ba  Ba0  1  0.0  0.63  0.37  1.0
  Al  Al1  1  0.87  0.54  0.34  1.0
  Al  Al2  1  0.87  0.72  0.41  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

Ba Al Al Ni