data_[Sn28S8O80]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [13.0361]
_cell_length_b [13.0664]
_cell_length_c [13.2375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Sn7(SO10)2]
_chemical_formula_sum '[Sn28 S8 O80]'
_cell_volume [2254.8157]
_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
[
  Sn  Sn0  8  0.0681  0.0888  0.2522  1
  Sn  Sn1  8  0.0892  0.7461  0.9318  1
  Sn  Sn2  8  0.2465  0.0690  0.5886  1
  Sn  Sn3  4  0.0000  0.0000  0.5000  1
  S  S4  8  0.1927  0.1916  0.8072  1
  O  O5  8  0.0040  0.5012  0.1563  1
  O  O6  8  0.0068  0.1582  0.5010  1
  O  O7  8  0.0131  0.6728  0.3357  1
  O  O8  8  0.1300  0.1294  0.8709  1
  O  O9  8  0.1590  0.5092  0.0014  1
  O  O10  8  0.1616  0.0049  0.1754  1
  O  O11  8  0.1691  0.1947  0.3165  1
  O  O12  8  0.1806  0.1668  0.6958  1
  O  O13  8  0.1819  0.6728  0.5117  1
  O  O14  8  0.1935  0.6816  0.8296  1
]