data_SrTlAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   7.01
_cell_angle_alpha   37.2
_cell_angle_beta   37.2
_cell_angle_gamma   37.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTlAu2
_chemical_formula_sum   'Sr1 Tl1 Au2'
_cell_volume   112.69
_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
  Sr  Sr2  1  0.0  0.0  0.08  1.0
  Tl  Tl3  1  0.0  0.0  0.17  1.0
  Au  Au0  1  0.0  0.0  0.32  1.0
  Au  Au1  1  0.0  0.0  0.28  1.0

data_SrTlAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.74
_cell_length_b   4.47
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   111.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrTlAu2
_chemical_formula_sum   'Sr2 Tl2 Au4'
_cell_volume   225.38
_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
  Sr  Sr0  2  -0.0  0.0  0.92  1.0
  Tl  Tl1  2  -0.0  0.0  0.83  1.0
  Au  Au2  2  -0.0  0.0  0.68  1.0
  Au  Au3  2  -0.0  0.0  0.72  1.0

Sr Tl Au Au
Sr Tl Au Au 0 1 o o o 1 3 o o o 2 3 o o o 