data_SiSnHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   4.54
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   101.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiSnHg2
_chemical_formula_sum   'Si1 Sn1 Hg2'
_cell_volume   96.16
_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  Si2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.63  0.0  0.47  1.0
  Hg  Hg0  1  0.12  0.27  0.81  1.0
  Hg  Hg1  1  0.14  0.27  0.12  1.0

data_SiSnHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   4.54
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   101.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiSnHg2
_chemical_formula_sum   'Si1 Sn1 Hg2'
_cell_volume   96.16
_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
  Sn  Sn1  1  0.63  0.0  0.47  1.0
  Hg  Hg2  1  0.12  0.27  0.81  1.0
  Hg  Hg3  1  0.14  0.27  0.12  1.0

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