data_Sn5Hg24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.02
_cell_length_b   10.02
_cell_length_c   10.02
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn5Hg24
_chemical_formula_sum   'Sn5 Hg24'
_cell_volume   774.99
_cell_formula_units_Z   1
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  Sn24  1  0.04  0.96  0.04  1.0
  Sn  Sn25  1  0.96  0.04  0.04  1.0
  Sn  Sn26  1  0.04  0.04  0.96  1.0
  Sn  Sn27  1  0.75  0.75  0.75  1.0
  Sn  Sn28  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.17  0.83  0.41  1.0
  Hg  Hg1  1  0.83  0.17  0.41  1.0
  Hg  Hg2  1  0.17  0.17  0.16  1.0
  Hg  Hg3  1  0.62  0.62  0.37  1.0
  Hg  Hg4  1  0.17  0.16  0.17  1.0
  Hg  Hg5  1  0.62  0.37  0.62  1.0
  Hg  Hg6  1  0.83  0.41  0.17  1.0
  Hg  Hg7  1  0.17  0.41  0.83  1.0
  Hg  Hg8  1  0.41  0.83  0.17  1.0
  Hg  Hg9  1  0.41  0.17  0.83  1.0
  Hg  Hg10  1  0.37  0.62  0.62  1.0
  Hg  Hg11  1  0.16  0.17  0.17  1.0
  Hg  Hg12  1  0.43  0.57  0.52  1.0
  Hg  Hg13  1  0.57  0.43  0.52  1.0
  Hg  Hg14  1  0.22  0.22  0.27  1.0
  Hg  Hg15  1  0.57  0.57  0.06  1.0
  Hg  Hg16  1  0.22  0.27  0.22  1.0
  Hg  Hg17  1  0.57  0.06  0.57  1.0
  Hg  Hg18  1  0.57  0.52  0.43  1.0
  Hg  Hg19  1  0.43  0.52  0.57  1.0
  Hg  Hg20  1  0.52  0.57  0.43  1.0
  Hg  Hg21  1  0.52  0.43  0.57  1.0
  Hg  Hg22  1  0.06  0.57  0.57  1.0
  Hg  Hg23  1  0.27  0.22  0.22  1.0

data_Sn5Hg24
_symmetry_space_group_name_H-M   R3m
_cell_length_a   16.37
_cell_length_b   16.37
_cell_length_c   10.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sn5Hg24
_chemical_formula_sum   'Sn15 Hg72'
_cell_volume   2324.96
_cell_formula_units_Z   3
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  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'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Sn  Sn0  9  0.02  0.05  0.01  1.0
  Sn  Sn1  3  0.0  0.0  0.0  1.0
  Sn  Sn2  3  0.0  0.0  0.75  1.0
  Hg  Hg3  18  0.01  0.08  0.51  1.0
  Hg  Hg4  18  0.03  0.39  0.8  1.0
  Hg  Hg5  9  0.0  0.01  0.17  1.0
  Hg  Hg6  9  0.04  0.02  0.23  1.0
  Hg  Hg7  9  0.08  0.16  0.54  1.0
  Hg  Hg8  9  0.17  0.34  0.4  1.0

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