data_Sn12Cl17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.98
_cell_length_b   9.98
_cell_length_c   9.98
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn12Cl17
_chemical_formula_sum   'Sn12 Cl17'
_cell_volume   766.27
_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  Sn17  1  0.61  0.75  0.61  1.0
  Sn  Sn18  1  0.15  0.51  0.15  1.0
  Sn  Sn19  1  0.85  0.02  0.15  1.0
  Sn  Sn20  1  0.15  0.02  0.85  1.0
  Sn  Sn21  1  0.85  0.15  0.02  1.0
  Sn  Sn22  1  0.15  0.85  0.02  1.0
  Sn  Sn23  1  0.15  0.15  0.51  1.0
  Sn  Sn24  1  0.61  0.61  0.75  1.0
  Sn  Sn25  1  0.02  0.15  0.85  1.0
  Sn  Sn26  1  0.02  0.85  0.15  1.0
  Sn  Sn27  1  0.75  0.61  0.61  1.0
  Sn  Sn28  1  0.51  0.15  0.15  1.0
  Cl  Cl0  1  0.9  0.08  0.9  1.0
  Cl  Cl1  1  0.86  0.32  0.86  1.0
  Cl  Cl2  1  0.9  0.45  0.1  1.0
  Cl  Cl3  1  0.1  0.45  0.9  1.0
  Cl  Cl4  1  0.9  0.1  0.45  1.0
  Cl  Cl5  1  0.1  0.9  0.45  1.0
  Cl  Cl6  1  0.86  0.86  0.32  1.0
  Cl  Cl7  1  0.9  0.9  0.08  1.0
  Cl  Cl8  1  0.45  0.1  0.9  1.0
  Cl  Cl9  1  0.45  0.9  0.1  1.0
  Cl  Cl10  1  0.08  0.9  0.9  1.0
  Cl  Cl11  1  0.32  0.86  0.86  1.0
  Cl  Cl12  1  0.85  0.15  0.85  1.0
  Cl  Cl13  1  0.91  0.91  0.91  1.0
  Cl  Cl14  1  0.85  0.85  0.15  1.0
  Cl  Cl15  1  0.15  0.85  0.85  1.0
  Cl  Cl16  1  0.0  0.0  0.0  1.0

data_Sn12Cl17
_symmetry_space_group_name_H-M   R3m
_cell_length_a   16.3
_cell_length_b   16.3
_cell_length_c   9.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sn12Cl17
_chemical_formula_sum   'Sn36 Cl51'
_cell_volume   2298.82
_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  18  0.01  0.16  0.01  1.0
  Sn  Sn1  9  0.09  0.05  0.66  1.0
  Sn  Sn2  9  0.21  0.43  0.94  1.0
  Cl  Cl3  18  0.08  0.37  0.82  1.0
  Cl  Cl4  9  0.12  0.06  0.96  1.0
  Cl  Cl5  9  0.18  0.36  0.68  1.0
  Cl  Cl6  9  0.19  0.1  0.95  1.0
  Cl  Cl7  3  0.0  0.0  0.0  1.0
  Cl  Cl8  3  0.0  0.0  0.91  1.0

Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl