data_TlBiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   3.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBiAu2
_chemical_formula_sum   'Tl1 Bi1 Au2'
_cell_volume   97.49
_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
  Bi  Bi2  1  0.77  0.0  0.0  1.0
  Au  Au0  1  0.88  0.92  0.69  1.0
  Au  Au1  1  0.88  0.08  0.69  1.0

data_TlBiAu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.38
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TlBiAu2
_chemical_formula_sum   'Tl1 Bi1 Au2'
_cell_volume   97.51
_cell_formula_units_Z   1
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  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  -0.0  0.0  0.77  1.0
  Au  Au2  2  0.69  0.08  0.88  1.0

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