data_LiAlMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   149.61
_cell_angle_beta   137.94
_cell_angle_gamma   52.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAlMo
_chemical_formula_sum   'Li1 Al1 Mo1'
_cell_volume   43.82
_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  Li1  1  0.0  0.0  0.95  1.0
  Al  Al0  1  0.0  0.0  0.07  1.0
  Mo  Mo2  1  0.0  0.0  0.05  1.0

data_LiAlMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   3.64
_cell_length_c   5.07
_cell_angle_alpha   111.03
_cell_angle_beta   105.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAlMo
_chemical_formula_sum   'Li1 Al1 Mo1'
_cell_volume   43.82
_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  Li0  1  0.05  0.05  0.05  1.0
  Al  Al1  1  0.93  0.93  0.93  1.0
  Mo  Mo2  1  0.95  0.95  0.95  1.0

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