data_[Rb8Hg12Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.6852]
_cell_length_b [12.0002]
_cell_length_c [14.8049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Rb2Hg3Se4]
_chemical_formula_sum '[Rb8 Hg12 Se16]'
_cell_volume [1187.7078]
_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
[
  Rb  Rb0  8  0.2291  0.1203  0.5000  1.0
  Hg  Hg1  8  0.0000  0.1643  0.2500  1.0
  Hg  Hg2  4  0.0000  0.5000  0.2500  1.0
  Se  Se3  16  0.2236  0.3689  0.3637  1.0
]