data_[Sn7S2Br10]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8667]
_cell_length_b [11.0604]
_cell_length_c [11.3657]
_cell_angle_alpha [61.1720]
_cell_angle_beta [88.3600]
_cell_angle_gamma [85.9019]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sn7(SBr5)2]
_chemical_formula_sum '[Sn7 S2 Br10]'
_cell_volume [754.2785]
_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  Sn0  1  0.3624  0.3974  0.8885  1.0
  Sn  Sn1  1  0.4204  0.8813  0.7426  1.0
  Sn  Sn2  1  0.4935  0.7065  0.3955  1.0
  Sn  Sn3  1  0.6899  0.2143  0.5361  1.0
  Sn  Sn4  1  0.7112  0.5408  0.2033  1.0
  Sn  Sn5  1  0.8813  0.0027  0.9815  1.0
  Sn  Sn6  1  0.9164  0.1288  0.2959  1.0
  S  S7  1  0.6186  0.0513  0.7795  1.0
  S  S8  1  0.7203  0.7716  0.1956  1.0
  Br  Br9  1  0.0958  0.1338  0.5321  1.0
  Br  Br10  1  0.1362  0.3855  0.0905  1.0
  Br  Br11  1  0.1455  0.2426  0.8264  1.0
  Br  Br12  1  0.1581  0.8146  0.9540  1.0
  Br  Br13  1  0.1593  0.9535  0.2483  1.0
  Br  Br14  1  0.3330  0.5285  0.3080  1.0
  Br  Br15  1  0.6134  0.1876  0.0701  1.0
  Br  Br16  1  0.6428  0.6336  0.9293  1.0
  Br  Br17  1  0.6960  0.9075  0.4864  1.0
  Br  Br18  1  0.7439  0.4420  0.5689  1.0
]