data_TiIn2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   4.91
_cell_angle_alpha   102.4
_cell_angle_beta   102.4
_cell_angle_gamma   37.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIn2Ru
_chemical_formula_sum   'Ti1 In2 Ru1'
_cell_volume   73.83
_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
  In  In0  1  0.93  0.0  0.25  1.0
  In  In1  1  0.47  0.0  0.54  1.0
  Ru  Ru2  1  0.2  0.0  0.39  1.0

data_TiIn2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.91
_cell_length_c   5.02
_cell_angle_alpha   102.4
_cell_angle_beta   108.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIn2Ru
_chemical_formula_sum   'Ti1 In2 Ru1'
_cell_volume   73.83
_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  0.0  1.0
  In  In1  1  0.0  0.25  0.93  1.0
  In  In2  1  0.0  0.54  0.47  1.0
  Ru  Ru3  1  0.0  0.39  0.2  1.0

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