data_[Sn12As4S6Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.4936]
_cell_length_b [4.1686]
_cell_length_c [8.4333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn6As2S3Br]
_chemical_formula_sum '[Sn12 As4 S6 Br2]'
_cell_volume [635.5993]
_cell_formula_units_Z [2]
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  0.0054  0.0000  0.2795  1.0
  Sn  Sn1  4  0.1755  0.5000  0.5837  1.0
  Sn  Sn2  4  0.1811  0.5000  0.0968  1.0
  As  As3  4  0.1642  0.0000  0.3347  1.0
  S  S4  4  0.1712  0.0000  0.8350  1.0
  S  S5  2  0.0000  0.5000  0.5000  1.0
  Br  Br6  2  0.0000  0.5000  0.0000  1.0
]