data_SnHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.85
_cell_length_b   8.85
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   158.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnHg2
_chemical_formula_sum   'Sn2 Hg4'
_cell_volume   156.57
_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  Sn4  1  0.64  0.78  0.12  1.0
  Sn  Sn5  1  0.64  0.22  0.37  1.0
  Hg  Hg0  1  0.64  0.18  0.12  1.0
  Hg  Hg1  1  0.64  0.99  0.12  1.0
  Hg  Hg2  1  0.64  0.82  0.37  1.0
  Hg  Hg3  1  0.64  0.01  0.37  1.0

data_SnHg2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.27
_cell_length_b   5.5
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   100.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   SnHg2
_chemical_formula_sum   'Sn2 Hg4'
_cell_volume   156.57
_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  0.22  0.37  0.22  1.0
  Hg  Hg1  2  0.01  0.37  0.01  1.0
  Hg  Hg2  2  0.18  0.63  0.18  1.0

Sn Sn Hg Hg Hg Hg