data_LiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   4.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMo
_chemical_formula_sum   'Li2 Mo2'
_cell_volume   67.2
_cell_formula_units_Z   2
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  0.03  0.17  0.55  1.0
  Li  Li1  1  0.0  0.34  0.18  1.0
  Mo  Mo2  1  0.03  0.17  0.18  1.0
  Mo  Mo3  1  0.0  0.34  0.55  1.0

data_LiMo
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   4.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiMo
_chemical_formula_sum   'Li2 Mo2'
_cell_volume   67.2
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.01  0.92  0.18  1.0
  Mo  Mo1  2  0.01  0.92  0.82  1.0

Li Li Mo Mo