data_[Be12Cl24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [9.8549]
_cell_length_b [9.8549]
_cell_length_c [9.8549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [BeCl2]
_chemical_formula_sum '[Be12 Cl24]'
_cell_volume [957.0980]
_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  12  0.0000  0.2500  0.5000  1.0
  Cl  Cl1  24  0.1081  0.3657  0.6343  1.0
]