data_Li3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   4.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   122.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mo
_chemical_formula_sum   'Li6 Mo2'
_cell_volume   131.98
_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  0.83  0.42  0.12  1.0
  Li  Li1  1  0.83  0.58  0.35  1.0
  Li  Li2  1  0.22  0.06  0.12  1.0
  Li  Li3  1  0.44  0.94  0.35  1.0
  Li  Li4  1  0.44  0.06  0.12  1.0
  Li  Li5  1  0.22  0.94  0.35  1.0
  Mo  Mo6  1  0.83  0.59  0.35  1.0
  Mo  Mo7  1  0.83  0.41  0.12  1.0

data_Li3Mo
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.46
_cell_length_b   5.67
_cell_length_c   5.94
_cell_angle_alpha   118.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Li3Mo
_chemical_formula_sum   'Li6 Mo2'
_cell_volume   131.98
_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  0.12  0.06  0.17  1.0
  Li  Li1  2  0.12  0.06  0.95  1.0
  Li  Li2  2  0.12  0.42  0.92  1.0
  Mo  Mo3  2  0.12  0.41  0.91  1.0

Li Li Li Li Li Li Mo Mo