data_MgTlAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTlAu2
_chemical_formula_sum   'Mg1 Tl1 Au2'
_cell_volume   83.46
_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
  Mg  Mg2  1  0.0  0.0  0.83  1.0
  Tl  Tl3  1  0.82  0.82  0.82  1.0
  Au  Au0  1  0.0  0.0  0.06  1.0
  Au  Au1  1  0.82  0.82  0.7  1.0

data_MgTlAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTlAu2
_chemical_formula_sum   'Mg2 Tl2 Au4'
_cell_volume   166.92
_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
  Mg  Mg0  2  0.0  0.0  0.83  1.0
  Tl  Tl1  2  0.32  0.5  0.82  1.0
  Au  Au2  2  0.0  0.0  0.06  1.0
  Au  Au3  2  0.32  0.5  0.7  1.0

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