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 [P6_3/m]
_cell_length_a [13.6818]
_cell_length_b [13.6818]
_cell_length_c [4.3512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [SnBr2]
_chemical_formula_sum '[Sn6 Br12]'
_cell_volume [705.3874]
_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  6  0.0557  0.6635  0.2500  1.0
  Br  Br1  6  0.0484  0.2801  0.2500  1.0
  Br  Br2  6  0.1374  0.5511  0.7500  1.0
]