data_SnHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51
_cell_length_b   16.2
_cell_length_c   6.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnHg3
_chemical_formula_sum   'Sn6 Hg18'
_cell_volume   633.27
_cell_formula_units_Z   6
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  Sn18  1  0.25  0.1  0.83  1.0
  Sn  Sn19  1  0.25  0.04  0.79  1.0
  Sn  Sn20  1  0.25  0.16  0.79  1.0
  Sn  Sn21  1  0.0  0.0  0.17  1.0
  Sn  Sn22  1  0.0  0.14  0.22  1.0
  Sn  Sn23  1  0.0  0.06  0.22  1.0
  Hg  Hg0  1  0.68  0.66  0.88  1.0
  Hg  Hg1  1  0.68  0.54  0.88  1.0
  Hg  Hg2  1  0.56  0.1  0.06  1.0
  Hg  Hg3  1  0.7  0.0  0.95  1.0
  Hg  Hg4  1  0.57  0.76  0.13  1.0
  Hg  Hg5  1  0.57  0.44  0.13  1.0
  Hg  Hg6  1  0.25  0.0  0.72  1.0
  Hg  Hg7  1  0.25  0.56  0.96  1.0
  Hg  Hg8  1  0.25  0.64  0.96  1.0
  Hg  Hg9  1  0.83  0.66  0.88  1.0
  Hg  Hg10  1  0.83  0.54  0.88  1.0
  Hg  Hg11  1  0.95  0.1  0.06  1.0
  Hg  Hg12  1  0.81  0.0  0.95  1.0
  Hg  Hg13  1  0.94  0.76  0.13  1.0
  Hg  Hg14  1  0.94  0.44  0.13  1.0
  Hg  Hg15  1  0.0  0.1  0.29  1.0
  Hg  Hg16  1  0.0  0.46  0.05  1.0
  Hg  Hg17  1  0.0  0.74  0.05  1.0

data_SnHg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.01
_cell_length_b   6.51
_cell_length_c   16.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnHg3
_chemical_formula_sum   'Sn6 Hg18'
_cell_volume   633.27
_cell_formula_units_Z   6
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  0.17  0.0  0.0  1.0
  Sn  Sn1  1  0.22  0.0  0.06  1.0
  Sn  Sn2  1  0.22  0.0  0.14  1.0
  Sn  Sn3  1  0.79  0.25  0.04  1.0
  Sn  Sn4  1  0.79  0.25  0.16  1.0
  Sn  Sn5  1  0.83  0.25  0.1  1.0
  Hg  Hg6  1  0.05  0.0  0.46  1.0
  Hg  Hg7  1  0.05  0.0  0.74  1.0
  Hg  Hg8  1  0.06  0.56  0.1  1.0
  Hg  Hg9  1  0.06  0.95  0.1  1.0
  Hg  Hg10  1  0.13  0.57  0.44  1.0
  Hg  Hg11  1  0.13  0.57  0.76  1.0
  Hg  Hg12  1  0.13  0.94  0.44  1.0
  Hg  Hg13  1  0.13  0.94  0.76  1.0
  Hg  Hg14  1  0.29  0.0  0.1  1.0
  Hg  Hg15  1  0.72  0.25  0.0  1.0
  Hg  Hg16  1  0.88  0.68  0.54  1.0
  Hg  Hg17  1  0.88  0.68  0.66  1.0
  Hg  Hg18  1  0.88  0.83  0.54  1.0
  Hg  Hg19  1  0.88  0.83  0.66  1.0
  Hg  Hg20  1  0.95  0.7  0.0  1.0
  Hg  Hg21  1  0.95  0.81  0.0  1.0
  Hg  Hg22  1  0.96  0.25  0.56  1.0
  Hg  Hg23  1  0.96  0.25  0.64  1.0

Sn Sn Sn Sn Sn Sn Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg