data_TlSbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   6.67
_cell_angle_alpha   148.54
_cell_angle_beta   148.54
_cell_angle_gamma   45.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSbAu
_chemical_formula_sum   'Tl1 Sb1 Au1'
_cell_volume   80.73
_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  Tl2  1  0.0  0.0  0.09  1.0
  Sb  Sb1  1  0.0  0.0  0.56  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_TlSbAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   6.67
_cell_angle_alpha   90.0
_cell_angle_beta   112.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlSbAu
_chemical_formula_sum   'Tl2 Sb2 Au2'
_cell_volume   161.45
_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  0.09  0.0  0.09  1.0
  Sb  Sb1  2  0.06  0.5  0.56  1.0
  Au  Au2  2  0.0  0.0  0.0  1.0

Tl Sb Au
Tl Sb Au 0 2 o o o 0 1 o o o 0 1 o o - 1 1 + o + 1 1 o + + 1 2 - o o 1 2 o - o 1 2 o o o 1 2 o o + 