data_TiIr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   2.8
_cell_angle_alpha   104.64
_cell_angle_beta   104.64
_cell_angle_gamma   118.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIr2Au
_chemical_formula_sum   'Ti1 Ir2 Au1'
_cell_volume   62.99
_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  Ir1  1  0.7  0.67  0.22  1.0
  Ir  Ir2  1  0.7  0.33  0.22  1.0
  Au  Au0  1  0.78  0.0  0.0  1.0

data_TiIr2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.84
_cell_length_c   5.42
_cell_angle_alpha   116.33
_cell_angle_beta   104.64
_cell_angle_gamma   90.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIr2Au
_chemical_formula_sum   'Ti1 Ir2 Au1'
_cell_volume   62.99
_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
  Ir  Ir1  1  0.54  0.33  0.03  1.0
  Ir  Ir2  1  0.89  0.67  0.38  1.0
  Au  Au3  1  0.0  0.0  0.78  1.0

Ti Ir Ir Au