data_[Cs4Sn4Hg2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [C2/m]
_cell_length_a [13.5786]
_cell_length_b [7.6171]
_cell_length_c [11.2266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7721]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Sn2HgBr6]
_chemical_formula_sum '[Cs4 Sn4 Hg2 Br12]'
_cell_volume [1117.4378]
_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
[
  Cs  Cs0  4  0.1741  0.5000  0.1414  1.0
  Sn  Sn1  4  0.0174  0.0000  0.3195  1.0
  Hg  Hg2  2  0.0000  0.5000  0.5000  1.0
  Br  Br3  8  0.0720  0.2539  0.8396  1.0
  Br  Br4  4  0.1971  0.0000  0.2694  1.0
]