data_SnHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   8.0
_cell_angle_alpha   108.93
_cell_angle_beta   108.93
_cell_angle_gamma   30.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnHg2
_chemical_formula_sum   'Sn2 Hg4'
_cell_volume   158.41
_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  0.02  0.0  0.4  1.0
  Sn  Sn5  1  0.68  0.0  0.13  1.0
  Hg  Hg0  1  0.69  0.0  0.77  1.0
  Hg  Hg1  1  0.74  0.0  0.31  1.0
  Hg  Hg2  1  0.96  0.0  0.22  1.0
  Hg  Hg3  1  0.01  0.0  0.77  1.0

data_SnHg2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.4
_cell_length_b   6.42
_cell_length_c   8.0
_cell_angle_alpha   108.93
_cell_angle_beta   90.0
_cell_angle_gamma   105.33
_symmetry_Int_Tables_number   2
_chemical_formula_structural   SnHg2
_chemical_formula_sum   'Sn2 Hg4'
_cell_volume   158.41
_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  0.0  0.17  0.64  1.0
  Hg  Hg1  2  0.0  0.11  0.45  1.0
  Hg  Hg2  2  0.0  0.16  0.0  1.0

Sn Sn Hg Hg Hg Hg
Sn Sn Hg Hg Hg Hg 0 4 - o o 0 3 - o o 1 3 o o o 1 4 o o o 2 5 + o o 