data_[Rb12Nb6Hg6Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Nb  1.6000  1.4500  0.8200
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.5654]
_cell_length_b [7.5654]
_cell_length_c [57.5840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb2NbHgBr6]
_chemical_formula_sum '[Rb12 Nb6 Hg6 Br36]'
_cell_volume [2854.3002]
_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
[
  Rb  Rb0  6  0.0000  0.0000  0.1441  1.0
  Rb  Rb1  6  0.0000  0.0000  0.3108  1.0
  Nb  Nb2  3  -0.0000  -0.0000  0.5000  1.0
  Nb  Nb3  3  0.0000  0.0000  0.0000  1.0
  Hg  Hg4  6  0.0000  0.0000  0.4165  1.0
  Br  Br5  18  0.0101  0.5051  0.6931  1.0
  Br  Br6  18  0.0101  0.5051  0.1402  1.0
]