data_SiSn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   3.41
_cell_angle_alpha   97.18
_cell_angle_beta   97.18
_cell_angle_gamma   101.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiSn2Hg
_chemical_formula_sum   'Si1 Sn2 Hg1'
_cell_volume   97.54
_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  Si1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.39  0.89  0.67  1.0
  Sn  Sn3  1  0.39  0.11  0.67  1.0
  Hg  Hg0  1  0.46  0.0  0.0  1.0

data_SiSn2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   101.29
_cell_angle_beta   97.18
_cell_angle_gamma   97.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiSn2Hg
_chemical_formula_sum   'Si1 Sn2 Hg1'
_cell_volume   97.54
_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  0.67  0.39  0.11  1.0
  Sn  Sn2  1  0.67  0.39  0.89  1.0
  Hg  Hg3  1  0.0  0.46  0.0  1.0

Si Sn Sn Hg