data_Ti2InRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   7.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2InRu
_chemical_formula_sum   'Ti2 In1 Ru1'
_cell_volume   68.42
_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  Ti2  1  0.52  0.52  0.55  1.0
  Ti  Ti3  1  0.52  0.52  0.85  1.0
  In  In0  1  0.0  0.0  0.7  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0

data_Ti2InRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   7.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2InRu
_chemical_formula_sum   'Ti4 In2 Ru2'
_cell_volume   136.83
_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  0.02  0.5  0.55  1.0
  Ti  Ti1  2  0.02  0.5  0.85  1.0
  In  In2  2  0.0  0.0  0.7  1.0
  Ru  Ru3  2  0.0  0.0  0.0  1.0

Ti Ti In Ru
Ti Ti In Ru 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o o 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 3 o o + 1 3 o + + 1 3 + o + 1 3 + + + 2 3 o o + 