data_Ti2AuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   6.38
_cell_angle_alpha   98.82
_cell_angle_beta   98.82
_cell_angle_gamma   44.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AuCl
_chemical_formula_sum   'Ti2 Au1 Cl1'
_cell_volume   69.3
_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  0.0  0.92  1.0
  Ti  Ti3  1  0.26  0.0  0.38  1.0
  Au  Au0  1  0.13  0.0  0.15  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Ti2AuCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   3.96
_cell_length_c   6.38
_cell_angle_alpha   98.82
_cell_angle_beta   90.0
_cell_angle_gamma   112.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AuCl
_chemical_formula_sum   'Ti2 Au1 Cl1'
_cell_volume   69.3
_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  0.74  0.62  1.0
  Ti  Ti1  1  0.0  1.0  0.08  1.0
  Au  Au2  1  0.0  0.87  0.85  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ti Ti Au Cl