data_TlBiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   122.35
_cell_angle_beta   122.35
_cell_angle_gamma   85.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBiAu2
_chemical_formula_sum   'Tl1 Bi1 Au2'
_cell_volume   96.06
_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  0.0  0.0  0.81  1.0
  Au  Au0  1  0.51  0.0  0.9  1.0
  Au  Au1  1  0.0  0.51  0.9  1.0

data_TlBiAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.1
_cell_length_b   7.1
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   132.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlBiAu2
_chemical_formula_sum   'Tl2 Bi2 Au4'
_cell_volume   192.11
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  1.0
  Bi  Bi1  2  0.19  0.0  0.19  1.0
  Au  Au2  4  0.35  0.26  0.61  1.0

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