data_[Ba4Be8Hg4Br24]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.4871]
_cell_length_b [12.3464]
_cell_length_c [10.8597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaBe2HgBr6]
_chemical_formula_sum '[Ba4 Be8 Hg4 Br24]'
_cell_volume [1653.2376]
_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  0.4325  0.2500  1.0
  Be  Be1  8  0.2178  0.3633  0.7323  1.0
  Hg  Hg2  4  0.0000  0.0809  0.7500  1.0
  Br  Br3  8  0.0568  0.3597  0.5815  1.0
  Br  Br4  8  0.1568  0.2132  0.2957  1.0
  Br  Br5  8  0.2425  0.4570  0.9011  1.0
]