data_HgPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.3
_cell_length_b   7.3
_cell_length_c   7.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPb2
_chemical_formula_sum   'Hg4 Pb8'
_cell_volume   389.48
_cell_formula_units_Z   4
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
  Hg  Hg0  1  0.65  0.0  0.65  1.0
  Hg  Hg1  1  0.0  0.65  0.65  1.0
  Hg  Hg2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.65  0.65  0.0  1.0
  Pb  Pb4  1  0.95  0.6  0.35  1.0
  Pb  Pb5  1  0.35  0.7  0.95  1.0
  Pb  Pb6  1  0.6  0.35  0.95  1.0
  Pb  Pb7  1  0.7  0.95  0.35  1.0
  Pb  Pb8  1  0.35  0.95  0.6  1.0
  Pb  Pb9  1  0.95  0.35  0.7  1.0
  Pb  Pb10  1  0.7  0.7  0.7  1.0
  Pb  Pb11  1  0.6  0.6  0.6  1.0

data_HgPb2
_symmetry_space_group_name_H-M   R3
_cell_length_a   10.33
_cell_length_b   10.33
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   HgPb2
_chemical_formula_sum   'Hg12 Pb24'
_cell_volume   1168.45
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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
  Hg  Hg0  9  0.22  0.43  0.43  1.0
  Hg  Hg1  3  0.0  0.0  0.0  1.0
  Pb  Pb2  9  0.02  0.38  0.33  1.0
  Pb  Pb3  9  0.05  0.7  0.3  1.0
  Pb  Pb4  3  0.0  0.0  0.6  1.0
  Pb  Pb5  3  0.0  0.0  0.7  1.0

Hg Hg Hg Hg Pb Pb Pb Pb Pb Pb Pb Pb