data_LiSnMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   120.85
_cell_angle_beta   119.97
_cell_angle_gamma   89.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSnMo2
_chemical_formula_sum   'Li1 Sn1 Mo2'
_cell_volume   64.98
_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  0.84  1.0
  Sn  Sn3  1  0.0  0.26  0.0  1.0
  Mo  Mo1  1  0.23  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.59  1.0

data_LiSnMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.46
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   60.03
_cell_angle_beta   60.43
_cell_angle_gamma   60.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSnMo2
_chemical_formula_sum   'Li1 Sn1 Mo2'
_cell_volume   64.98
_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  0.84  -0.0  0.16  1.0
  Sn  Sn1  1  0.0  0.0  0.26  1.0
  Mo  Mo2  1  0.59  -0.0  0.41  1.0
  Mo  Mo3  1  0.77  0.23  1.0  1.0

Li Sn Mo Mo
Li Sn Mo Mo 0 1 o o + 0 3 o o o 0 2 o o + 