data_[Hg24Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [13.0704]
_cell_length_b [13.7198]
_cell_length_c [7.4118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Hg3Se2]
_chemical_formula_sum '[Hg24 Se16]'
_cell_volume [1329.1041]
_cell_formula_units_Z [8]
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
[
  Hg  Hg0  16  0.0494  0.1458  0.4534  1.0
  Hg  Hg1  8  0.0000  0.0000  0.9844  1.0
  Se  Se2  16  0.0900  0.2527  0.8044  1.0
]