data_[Be12Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [11.7674]
_cell_length_b [20.4825]
_cell_length_c [17.7475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [BeBr2]
_chemical_formula_sum '[Be12 Br24]'
_cell_volume [4277.5950]
_cell_formula_units_Z [12]
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  0.1163  0.2942  0.4983  1
  Be  Be1  4  0.0000  0.4102  0.5024  1
  Br  Br2  8  0.1577  0.3839  0.5582  1
  Br  Br3  4  0.0000  0.2275  0.5541  1
  Br  Br4  4  0.0000  0.3349  0.4034  1
  Br  Br5  4  0.2500  0.2500  0.4317  1
  Br  Br6  2  0.0000  0.0000  0.5531  1
  Br  Br7  2  0.0000  0.5000  0.4386  1
]