data_LiAl2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.84
_cell_angle_alpha   98.93
_cell_angle_beta   98.93
_cell_angle_gamma   36.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl2Ni
_chemical_formula_sum   'Li1 Al2 Ni1'
_cell_volume   54.9
_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  0.21  0.0  0.28  1.0
  Al  Al1  1  0.4  0.0  0.49  1.0
  Ni  Ni3  1  0.8  0.0  0.39  1.0

data_LiAl2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   4.42
_cell_length_c   4.84
_cell_angle_alpha   98.93
_cell_angle_beta   90.0
_cell_angle_gamma   108.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl2Ni
_chemical_formula_sum   'Li1 Al2 Ni1'
_cell_volume   54.9
_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  Li0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.6  0.51  1.0
  Al  Al2  1  0.0  0.79  0.72  1.0
  Ni  Ni3  1  0.0  0.2  0.61  1.0

Li Al Al Ni