data_TiReAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.92
_cell_angle_alpha   103.29
_cell_angle_beta   103.29
_cell_angle_gamma   35.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiReAu2
_chemical_formula_sum   'Ti1 Re1 Au2'
_cell_volume   67.17
_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  0.83  0.0  0.26  1.0
  Re  Re2  1  0.95  0.0  0.33  1.0
  Au  Au0  1  0.06  0.0  0.02  1.0
  Au  Au1  1  0.39  0.0  0.54  1.0

data_TiReAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.91
_cell_length_c   4.92
_cell_angle_alpha   103.29
_cell_angle_beta   90.0
_cell_angle_gamma   107.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiReAu2
_chemical_formula_sum   'Ti1 Re1 Au2'
_cell_volume   67.17
_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  0.17  0.74  1.0
  Re  Re1  1  0.0  0.05  0.67  1.0
  Au  Au2  1  0.0  0.61  0.46  1.0
  Au  Au3  1  0.0  0.94  0.98  1.0

Ti Re Au Au