data_SiHgAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61
_cell_length_b   7.61
_cell_length_c   7.61
_cell_angle_alpha   27.39
_cell_angle_beta   27.39
_cell_angle_gamma   27.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiHgAu2
_chemical_formula_sum   'Si1 Hg1 Au2'
_cell_volume   82.21
_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
  Si  Si3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.0  0.98  1.0
  Au  Au0  1  0.0  0.0  0.79  1.0
  Au  Au1  1  0.0  0.0  0.16  1.0

data_SiHgAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.24
_cell_length_b   3.6
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   105.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiHgAu2
_chemical_formula_sum   'Si2 Hg2 Au4'
_cell_volume   164.42
_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
  Si  Si0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.0  0.0  0.02  1.0
  Au  Au2  2  0.0  0.0  0.21  1.0
  Au  Au3  2  0.0  0.0  0.84  1.0

Si Hg Au Au
Si Hg Au Au 0 1 o o - 0 2 o o - 0 3 o o o 1 2 o o o 1 3 o o + 