data_LiAl2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl2Mo
_chemical_formula_sum   'Li1 Al2 Mo1'
_cell_volume   63.98
_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  0.38  1.0
  Al  Al0  1  0.0  0.0  0.06  1.0
  Al  Al1  1  0.78  0.0  0.63  1.0
  Mo  Mo3  1  0.78  0.0  0.07  1.0

data_LiAl2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl2Mo
_chemical_formula_sum   'Li1 Al2 Mo1'
_cell_volume   63.98
_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  0.38  1.0
  Al  Al1  1  0.0  0.0  0.06  1.0
  Al  Al2  1  0.78  0.0  0.63  1.0
  Mo  Mo3  1  0.78  0.0  0.07  1.0

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