data_LiSiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.68
_cell_length_b   4.14
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   104.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSiMo2
_chemical_formula_sum   'Li1 Si1 Mo2'
_cell_volume   56.95
_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  0.0  1.0
  Si  Si3  1  0.7  0.0  0.57  1.0
  Mo  Mo1  1  0.67  0.07  0.28  1.0
  Mo  Mo2  1  0.72  0.07  0.86  1.0

data_LiSiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   4.14
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   104.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSiMo2
_chemical_formula_sum   'Li1 Si1 Mo2'
_cell_volume   56.95
_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  0.0  1.0
  Si  Si1  1  0.7  0.0  0.57  1.0
  Mo  Mo2  1  0.67  0.07  0.28  1.0
  Mo  Mo3  1  0.72  0.07  0.86  1.0

Li Si Mo Mo
Li Si Mo Mo 0 3 - o - 1 2 o o o 1 3 o o o 