data_TlSn2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSn2Au
_chemical_formula_sum   'Tl1 Sn2 Au1'
_cell_volume   113.55
_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  0.98  0.0  0.0  1.0
  Sn  Sn1  1  0.98  0.46  0.3  1.0
  Sn  Sn2  1  0.98  0.54  0.3  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_TlSn2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.59
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   108.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSn2Au
_chemical_formula_sum   'Tl1 Sn2 Au1'
_cell_volume   113.55
_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  0.98  0.0  1.0
  Sn  Sn1  1  0.3  0.98  0.46  1.0
  Sn  Sn2  1  0.3  0.98  0.54  1.0
  Au  Au3  1  0.0  0.0  0.0  1.0

Tl Sn Sn Au