data_[Cs12Hg4Br2]
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 [P2_1/c]
_cell_length_a [9.0788]
_cell_length_b [10.4886]
_cell_length_c [15.9177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs6Hg2Br]
_chemical_formula_sum '[Cs12 Hg4 Br2]'
_cell_volume [1261.2313]
_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  0.1086  0.0385  0.2495  1
  Cs  Cs1  4  0.2353  0.6700  0.0663  1
  Cs  Cs2  4  0.4045  0.1864  0.0616  1
  Hg  Hg3  4  0.3075  0.1193  0.7560  1
  Br  Br4  2  0.5000  0.0000  0.5000  1
]