data_LiNb2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   4.8
_cell_angle_alpha   101.41
_cell_angle_beta   101.41
_cell_angle_gamma   31.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb2Al
_chemical_formula_sum   'Li1 Nb2 Al1'
_cell_volume   68.31
_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  Li1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.42  0.0  0.2  1.0
  Nb  Nb3  1  0.7  0.0  0.5  1.0
  Al  Al0  1  0.56  0.0  0.35  1.0

data_LiNb2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.8
_cell_length_c   5.25
_cell_angle_alpha   101.41
_cell_angle_beta   105.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb2Al
_chemical_formula_sum   'Li1 Nb2 Al1'
_cell_volume   68.31
_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
  Nb  Nb1  1  0.0  0.2  0.42  1.0
  Nb  Nb2  1  0.0  0.5  0.7  1.0
  Al  Al3  1  0.0  0.35  0.56  1.0

Li Nb Nb Al