data_Al2NiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   3.04
_cell_angle_alpha   103.57
_cell_angle_beta   103.57
_cell_angle_gamma   125.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2NiSn
_chemical_formula_sum   'Al2 Ni1 Sn1'
_cell_volume   69.42
_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
  Al  Al0  1  0.3  0.44  0.0  1.0
  Al  Al1  1  0.3  0.56  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.61  0.0  0.0  1.0

data_Al2NiSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.48
_cell_length_c   5.74
_cell_angle_alpha   111.7
_cell_angle_beta   103.57
_cell_angle_gamma   94.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2NiSn
_chemical_formula_sum   'Al2 Ni1 Sn1'
_cell_volume   69.42
_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
  Al  Al0  1  0.44  0.44  0.75  1.0
  Al  Al1  1  0.56  0.56  0.86  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.0  0.0  0.61  1.0

Al Al Ni Sn
Al Al Ni Sn 0 1 o o o 0 2 o o o 1 3 o + o 2 3 - o o 