data_[Sn8Hg4Br16]
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 [Cc]
_cell_length_a [11.7099]
_cell_length_b [12.1200]
_cell_length_c [8.5681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Sn2HgBr4]
_chemical_formula_sum '[Sn8 Hg4 Br16]'
_cell_volume [1111.3691]
_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  0.0408  0.2123  0.6068  1.0
  Sn  Sn1  4  0.3882  0.0119  0.2780  1.0
  Hg  Hg2  4  0.4032  0.4847  0.5190  1.0
  Br  Br3  4  0.0925  0.4514  0.6541  1.0
  Br  Br4  4  0.1997  0.0127  0.4362  1.0
  Br  Br5  4  0.3607  0.2555  0.2350  1.0
  Br  Br6  4  0.3898  0.2409  0.7706  1.0
]