data_[Cs4Hg4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [14.3644]
_cell_length_b [10.7897]
_cell_length_c [5.6189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsHgBr3]
_chemical_formula_sum '[Cs4 Hg4 Br12]'
_cell_volume [870.7572]
_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
[
  Cs  Cs0  4  0.2192  0.0000  0.2488  1.0
  Hg  Hg1  4  0.0000  0.3156  0.5000  1.0
  Br  Br2  8  0.1309  0.2049  0.7420  1.0
  Br  Br3  4  0.0989  0.5000  0.2607  1.0
]