data_LiAl2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   2.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl2Ni
_chemical_formula_sum   'Li1 Al2 Ni1'
_cell_volume   50.82
_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
  Li  Li2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.45  0.51  0.47  1.0
  Al  Al1  1  0.45  0.49  0.47  1.0
  Ni  Ni3  1  0.9  0.0  0.0  1.0

data_LiAl2Ni
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.95
_cell_length_b   4.15
_cell_length_c   4.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiAl2Ni
_chemical_formula_sum   'Li1 Al2 Ni1'
_cell_volume   50.84
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Al  Al1  2  0.47  0.49  0.45  1.0
  Ni  Ni2  1  0.0  0.0  0.9  1.0

Li Al Al Ni
Li Al Al Ni 0 3 - o o 1 2 o o o 