data_[Sn8Br4Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.9234]
_cell_length_b [4.2817]
_cell_length_c [12.9075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6709]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn2BrCl3]
_chemical_formula_sum '[Sn8 Br4 Cl12]'
_cell_volume [870.3727]
_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  4  0.1326  0.5000  0.4310  1.0
  Sn  Sn1  4  0.1348  0.0000  0.8704  1.0
  Br  Br2  4  0.0963  0.5000  0.6919  1.0
  Cl  Cl3  4  0.0682  0.0000  0.2645  1.0
  Cl  Cl4  4  0.2055  0.5000  0.0659  1.0
  Cl  Cl5  4  0.2451  0.0000  0.6076  1.0
]