data_TlAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   5.98
_cell_angle_alpha   104.3
_cell_angle_beta   104.3
_cell_angle_gamma   45.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAu
_chemical_formula_sum   'Tl2 Au2'
_cell_volume   102.01
_cell_formula_units_Z   2
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
  Tl  Tl2  1  0.28  0.0  0.75  1.0
  Tl  Tl3  1  0.27  0.0  0.0  1.0
  Au  Au0  1  0.99  0.0  0.36  1.0
  Au  Au1  1  0.56  0.0  0.4  1.0

data_TlAu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.87
_cell_length_b   4.97
_cell_length_c   5.98
_cell_angle_alpha   104.3
_cell_angle_beta   90.0
_cell_angle_gamma   112.94
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlAu
_chemical_formula_sum   'Tl2 Au2'
_cell_volume   102.01
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Tl  Tl0  2  0.0  0.49  0.13  1.0
  Au  Au1  2  0.0  0.22  0.48  1.0

Tl Tl Au Au