data_Ti2AuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   133.47
_cell_angle_beta   120.07
_cell_angle_gamma   79.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AuSe
_chemical_formula_sum   'Ti2 Au1 Se1'
_cell_volume   69.29
_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  Ti2  1  0.0  0.42  0.03  1.0
  Ti  Ti3  1  0.91  0.0  0.71  1.0
  Au  Au0  1  0.0  0.0  0.74  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Ti2AuSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   4.84
_cell_length_c   4.85
_cell_angle_alpha   119.96
_cell_angle_beta   113.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AuSe
_chemical_formula_sum   'Ti2 Au1 Se1'
_cell_volume   69.29
_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  0.2  0.29  0.2  1.0
  Ti  Ti1  1  0.97  0.4  0.4  1.0
  Au  Au2  1  0.26  0.26  0.26  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Ti Ti Au Se