data_[Cs12Hg6Mo6Br36]
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
  Mo  2.1600  1.4500  0.7750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.6869]
_cell_length_b [7.6869]
_cell_length_c [54.2089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2HgMoBr6]
_chemical_formula_sum '[Cs12 Hg6 Mo6 Br36]'
_cell_volume [2773.9801]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1393  1
  Cs  Cs1  6  0.0000  0.0000  0.3065  1
  Hg  Hg2  6  0.0000  0.0000  0.4162  1
  Mo  Mo3  3  -0.0000  -0.0000  0.5000  1
  Mo  Mo4  3  0.0000  0.0000  0.0000  1
  Br  Br5  18  0.0194  0.5097  0.6942  1
  Br  Br6  18  0.0200  0.5100  0.1390  1
]