data_NaLiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiMo2
_chemical_formula_sum   'Na1 Li1 Mo2'
_cell_volume   69.43
_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
  Na  Na3  1  0.82  0.82  0.0  1.0
  Li  Li0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.82  0.62  1.0
  Mo  Mo2  1  0.82  0.0  0.62  1.0

data_NaLiMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaLiMo2
_chemical_formula_sum   'Na2 Li2 Mo4'
_cell_volume   138.85
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Na  Na0  2  0.32  0.5  0.0  1.0
  Li  Li1  2  0.0  0.0  0.0  1.0
  Mo  Mo2  4  0.41  0.41  0.62  1.0

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