data_TlPbAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   128.36
_cell_angle_beta   120.58
_cell_angle_gamma   82.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPbAu2
_chemical_formula_sum   'Tl1 Pb1 Au2'
_cell_volume   97.22
_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
  Tl  Tl3  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.0  0.0  0.99  1.0
  Au  Au0  1  0.0  0.63  0.03  1.0
  Au  Au1  1  0.31  0.0  0.96  1.0

data_TlPbAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.63
_cell_length_b   5.26
_cell_length_c   5.31
_cell_angle_alpha   119.71
_cell_angle_beta   115.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPbAu2
_chemical_formula_sum   'Tl1 Pb1 Au2'
_cell_volume   97.22
_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
  Tl  Tl0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.99  0.99  1.0
  Au  Au2  1  0.0  0.96  0.65  1.0
  Au  Au3  1  0.37  0.39  0.39  1.0

Tl Pb Au Au
Tl Pb Au Au 0 1 o o - 0 2 o - o 0 3 o o - 1 2 o - + 1 3 o o o 