data_TiIr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   133.71
_cell_angle_beta   132.73
_cell_angle_gamma   68.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIr2Au
_chemical_formula_sum   'Ti1 Ir2 Au1'
_cell_volume   61.72
_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  0.03  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.93  0.0  0.08  1.0
  Au  Au0  1  0.0  0.97  0.01  1.0

data_TiIr2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   3.94
_cell_length_c   4.91
_cell_angle_alpha   113.63
_cell_angle_beta   113.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIr2Au
_chemical_formula_sum   'Ti1 Ir2 Au1'
_cell_volume   61.72
_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  0.03  0.03  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.08  0.15  1.0
  Au  Au3  1  0.03  0.04  0.04  1.0

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