data_[Sn2Hg6Br16]
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 [Cm]
_cell_length_a [19.9167]
_cell_length_b [6.1861]
_cell_length_c [8.5364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3807]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SnHg3Br8]
_chemical_formula_sum '[Sn2 Hg6 Br16]'
_cell_volume [1009.0538]
_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  2  0.3053  0.0000  0.7062  1
  Hg  Hg1  2  0.1619  0.5000  0.7466  1
  Hg  Hg2  2  0.1868  0.5000  0.2654  1
  Hg  Hg3  2  0.3421  0.0000  0.2707  1
  Br  Br4  2  0.0871  0.5000  0.9456  1
  Br  Br5  2  0.0913  0.5000  0.4145  1
  Br  Br6  2  0.1806  0.0000  0.7936  1
  Br  Br7  2  0.2158  0.0000  0.3268  1
  Br  Br8  2  0.2905  0.5000  0.7056  1
  Br  Br9  2  0.3047  0.5000  0.2011  1
  Br  Br10  2  0.3999  0.0000  0.0318  1
  Br  Br11  2  0.4323  0.0000  0.5617  1
]