data_[Cs2Be2Hg1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [P-1]
_cell_length_a [7.6206]
_cell_length_b [8.7236]
_cell_length_c [10.6432]
_cell_angle_alpha [89.9157]
_cell_angle_beta [69.4855]
_cell_angle_gamma [78.4264]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2Be2HgI6]
_chemical_formula_sum '[Cs2 Be2 Hg1 I6]'
_cell_volume [647.3761]
_cell_formula_units_Z [1]
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
[
  Cs  Cs0  2  0.2158  0.7996  0.1976  1.0
  Be  Be1  2  0.3088  0.8499  0.7597  1.0
  Hg  Hg2  1  0.0000  0.5000  0.5000  1.0
  I  I3  2  0.2140  0.8730  0.5767  1.0
  I  I4  2  0.2771  0.0778  0.8866  1.0
  I  I5  2  0.4086  0.6082  0.8286  1.0
]