data_Al2Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.38
_cell_length_b   9.38
_cell_length_c   9.38
_cell_angle_alpha   164.06
_cell_angle_beta   164.06
_cell_angle_gamma   22.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2Ni3
_chemical_formula_sum   'Al2 Ni3'
_cell_volume   62.3
_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  0.0  0.0  0.36  1.0
  Al  Al1  1  0.0  0.0  0.04  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.68  1.0
  Ni  Ni4  1  0.0  0.0  0.72  1.0

data_Al2Ni3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   9.38
_cell_angle_alpha   90.0
_cell_angle_beta   101.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2Ni3
_chemical_formula_sum   'Al4 Ni6'
_cell_volume   124.59
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.64  1.0
  Al  Al1  2  0.0  0.0  0.96  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0
  Ni  Ni3  2  0.0  0.0  0.28  1.0
  Ni  Ni4  2  0.0  0.0  0.32  1.0

Al Al Ni Ni Ni
Al Al Ni Ni Ni 0 0 + o + 0 0 o + + 0 1 o o o 0 3 o o o 1 2 o o o 3 4 o o o 