data_SiHg2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   4.5
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiHg2Sb
_chemical_formula_sum   'Si1 Hg2 Sb1'
_cell_volume   94.78
_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  Hg0  1  0.62  0.25  0.5  1.0
  Hg  Hg1  1  0.62  0.25  0.0  1.0
  Sb  Sb2  1  0.0  0.0  0.25  1.0

data_SiHg2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.5
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiHg2Sb
_chemical_formula_sum   'Si1 Hg2 Sb1'
_cell_volume   94.78
_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  Si0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.62  0.25  0.0  1.0
  Hg  Hg2  1  0.62  0.25  0.5  1.0
  Sb  Sb3  1  0.0  0.0  0.25  1.0

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