data_TiIr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   132.01
_cell_angle_beta   132.01
_cell_angle_gamma   70.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIr2Ru
_chemical_formula_sum   'Ti1 Ir2 Ru1'
_cell_volume   58.33
_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
  Ir  Ir0  1  0.0  0.94  0.95  1.0
  Ir  Ir1  1  0.94  0.0  0.95  1.0
  Ru  Ru2  1  0.0  0.0  0.89  1.0

data_TiIr2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   4.76
_cell_angle_alpha   90.0
_cell_angle_beta   125.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiIr2Ru
_chemical_formula_sum   'Ti2 Ir4 Ru2'
_cell_volume   116.67
_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
  Ir  Ir1  4  0.02  0.03  0.99  1.0
  Ru  Ru2  2  0.11  0.0  0.11  1.0

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