data_[Be8Hg4I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.8465]
_cell_length_b [15.5472]
_cell_length_c [13.7272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Be2HgI6]
_chemical_formula_sum '[Be8 Hg4 I24]'
_cell_volume [1461.1767]
_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
[
  Be  Be0  8  0.1428  0.8229  0.5000  1
  Hg  Hg1  4  0.0000  0.0000  0.2500  1
  I  I2  16  0.2308  0.3939  0.3550  1
  I  I3  8  0.2136  0.8220  0.0000  1
]