data_TlSnAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   4.39
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   108.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSnAu2
_chemical_formula_sum   'Tl1 Sn1 Au2'
_cell_volume   93.66
_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  0.78  0.2  0.58  1.0
  Sn  Sn2  1  0.75  0.0  0.25  1.0
  Au  Au0  1  0.81  0.0  0.2  1.0
  Au  Au1  1  0.87  0.2  0.67  1.0

data_TlSnAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   4.39
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   108.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSnAu2
_chemical_formula_sum   'Tl1 Sn1 Au2'
_cell_volume   93.66
_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  0.78  0.2  0.58  1.0
  Sn  Sn1  1  0.75  0.0  0.25  1.0
  Au  Au2  1  0.81  0.0  0.2  1.0
  Au  Au3  1  0.87  0.2  0.67  1.0

Tl Sn Au Au
Tl Sn Au Au 0 3 o o o 1 2 o o o 