data_TiSn2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   9.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSn2Mo
_chemical_formula_sum   'Ti1 Sn2 Mo1'
_cell_volume   85.71
_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
  Ti  Ti3  1  0.0  0.0  0.66  1.0
  Sn  Sn1  1  0.0  0.0  0.45  1.0
  Sn  Sn2  1  0.73  0.0  0.12  1.0
  Mo  Mo0  1  0.73  0.0  0.74  1.0

data_TiSn2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   9.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSn2Mo
_chemical_formula_sum   'Ti1 Sn2 Mo1'
_cell_volume   85.71
_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
  Ti  Ti0  1  0.0  0.0  0.66  1.0
  Sn  Sn1  1  0.0  0.0  0.45  1.0
  Sn  Sn2  1  0.73  0.0  0.12  1.0
  Mo  Mo3  1  0.73  0.0  0.74  1.0

Ti Sn Sn Mo
Ti Sn Sn Mo 0 3 - o o 0 1 o o o 1 2 - o o 2 2 + + o 2 2 o + o 2 2 + o o 