data_SnHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   5.92
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   94.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnHg
_chemical_formula_sum   'Sn2 Hg2'
_cell_volume   112.55
_cell_formula_units_Z   2
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  Sn2  1  0.03  0.44  0.26  1.0
  Sn  Sn3  1  0.73  0.48  0.68  1.0
  Hg  Hg0  1  0.2  0.44  0.27  1.0
  Hg  Hg1  1  0.56  0.48  0.68  1.0

data_SnHg
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.2
_cell_length_b   5.92
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   94.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   SnHg
_chemical_formula_sum   'Sn2 Hg2'
_cell_volume   112.55
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.35  0.02  0.21  1.0
  Hg  Hg1  2  0.18  0.02  0.2  1.0

Sn Sn Hg Hg