data_LiNbAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbAl2
_chemical_formula_sum   'Li1 Nb1 Al2'
_cell_volume   67.7
_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  0.49  1.0
  Nb  Nb3  1  0.9  0.0  0.03  1.0
  Al  Al0  1  0.0  0.0  0.79  1.0
  Al  Al1  1  0.9  0.0  0.67  1.0

data_LiNbAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbAl2
_chemical_formula_sum   'Li1 Nb1 Al2'
_cell_volume   67.7
_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  0.49  1.0
  Nb  Nb1  1  0.9  0.0  0.03  1.0
  Al  Al2  1  0.0  0.0  0.79  1.0
  Al  Al3  1  0.9  0.0  0.67  1.0

Li Nb Al Al
Li Nb Al Al 0 3 - o o 1 2 + o - 2 3 - o o 