data_[Sn6Hg2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [8.7391]
_cell_length_b [8.7391]
_cell_length_c [13.3223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Sn3HgBr8]
_chemical_formula_sum '[Sn6 Hg2 Br16]'
_cell_volume [881.1364]
_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  6  0.1689  0.3379  0.2129  1
  Hg  Hg1  2  0.3333  0.6667  0.4840  1
  Br  Br2  6  0.0301  0.5151  0.3455  1
  Br  Br3  6  0.1733  0.3466  0.5919  1
  Br  Br4  2  0.0000  0.0000  0.3363  1
  Br  Br5  2  0.3333  0.6667  0.0859  1
]