data_[Sn6Br12]
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
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [10.8004]
_cell_length_b [19.0320]
_cell_length_c [11.9200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [SnBr2]
_chemical_formula_sum '[Sn6 Br12]'
_cell_volume [2307.1819]
_cell_formula_units_Z [6]
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  2  0.0790  0.4993  0.6665  1
  Sn  Sn1  2  0.2127  0.4689  0.9640  1
  Sn  Sn2  2  0.4630  0.4536  0.6850  1
  Br  Br3  2  0.0746  0.5909  0.8695  1
  Br  Br4  2  0.1846  0.4238  0.5062  1
  Br  Br5  2  0.2916  0.5237  0.1856  1
  Br  Br6  2  0.3382  0.5636  0.7414  1
  Br  Br7  1  0.0000  0.3938  0.0000  1
  Br  Br8  1  0.0000  0.6057  0.5000  1
  Br  Br9  1  0.5000  0.4204  0.0000  1
  Br  Br10  1  0.5000  0.5324  0.5000  1
]