data_TiSn2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSn2Ru
_chemical_formula_sum   'Ti1 Sn2 Ru1'
_cell_volume   72.78
_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  0.0  1.0
  Sn  Sn1  1  0.0  0.38  0.61  1.0
  Sn  Sn2  1  0.38  0.0  0.61  1.0
  Ru  Ru0  1  0.38  0.38  0.0  1.0

data_TiSn2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiSn2Ru
_chemical_formula_sum   'Ti2 Sn4 Ru2'
_cell_volume   145.55
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Sn  Sn1  4  0.19  0.19  0.61  1.0
  Ru  Ru2  2  0.38  0.0  0.0  1.0

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