data_Ba2TlAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TlAu
_chemical_formula_sum   'Ba2 Tl1 Au1'
_cell_volume   168.75
_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
  Ba  Ba1  1  0.41  0.41  0.57  1.0
  Ba  Ba2  1  0.0  0.0  0.33  1.0
  Tl  Tl3  1  0.41  0.41  0.16  1.0
  Au  Au0  1  0.0  0.0  0.08  1.0

data_Ba2TlAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2TlAu
_chemical_formula_sum   'Ba4 Tl2 Au2'
_cell_volume   337.51
_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
  Ba  Ba0  2  0.0  0.0  0.33  1.0
  Ba  Ba1  2  0.41  0.0  0.57  1.0
  Tl  Tl2  2  0.41  0.0  0.16  1.0
  Au  Au3  2  0.0  0.0  0.08  1.0

Ba Ba Tl Au
Ba Ba Tl Au 0 1 o o o 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 2 3 o + o 2 3 + o o 