data_[Ba4Be8Hg4I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [C2/c]
_cell_length_a [14.7577]
_cell_length_b [12.7170]
_cell_length_c [11.6079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaBe2HgI6]
_chemical_formula_sum '[Ba4 Be8 Hg4 I24]'
_cell_volume [1979.1364]
_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
[
  Ba  Ba0  4  0.0000  0.4407  0.2500  1.0
  Be  Be1  8  0.2152  0.3569  0.7351  1.0
  Hg  Hg2  4  0.0000  0.0743  0.7500  1.0
  I  I3  8  0.0517  0.3470  0.5779  1.0
  I  I4  8  0.1529  0.2093  0.2970  1.0
  I  I5  8  0.2392  0.4495  0.9156  1.0
]