data_SnHgBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   128.77
_cell_angle_beta   128.77
_cell_angle_gamma   75.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnHgBi2
_chemical_formula_sum   'Sn1 Hg1 Bi2'
_cell_volume   117.35
_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
  Sn  Sn3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.52  0.31  1.0
  Bi  Bi0  1  0.52  0.0  0.31  1.0
  Bi  Bi1  1  0.0  0.0  0.61  1.0

data_SnHgBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.83
_cell_angle_alpha   115.62
_cell_angle_beta   115.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnHgBi2
_chemical_formula_sum   'Sn1 Hg1 Bi2'
_cell_volume   117.35
_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
  Sn  Sn0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.21  0.52  0.21  1.0
  Bi  Bi2  1  0.39  0.0  0.39  1.0
  Bi  Bi3  1  0.69  0.0  0.21  1.0

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