data_[Be4H48N16Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  H  2.2000  0.2500  0.0000
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.6391]
_cell_length_b [12.0564]
_cell_length_c [6.8600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [BeH12(N2Cl)2]
_chemical_formula_sum '[Be4 H48 N16 Cl8]'
_cell_volume [797.2247]
_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
[
  Be  Be0  4  0.2440  0.9348  0.5588  1
  H  H1  4  0.0101  0.9868  0.5284  1
  H  H2  4  0.0252  0.8635  0.6322  1
  H  H3  4  0.0455  0.8756  0.3934  1
  H  H4  4  0.0663  0.3798  0.8810  1
  H  H5  4  0.0953  0.3462  0.2618  1
  H  H6  4  0.1545  0.6147  0.0434  1
  H  H7  4  0.1610  0.4679  0.7509  1
  H  H8  4  0.1803  0.1177  0.5996  1
  H  H9  4  0.2030  0.5852  0.2665  1
  H  H10  4  0.2112  0.3375  0.7716  1
  H  H11  4  0.2276  0.2650  0.1982  1
  H  H12  4  0.2496  0.8563  0.8709  1
  N  N13  4  0.0658  0.9135  0.5256  1
  N  N14  4  0.1670  0.4018  0.8475  1
  N  N15  4  0.2007  0.3449  0.2393  1
  N  N16  4  0.2291  0.5729  0.1213  1
  Cl  Cl17  4  0.0431  0.8233  0.0614  1
  Cl  Cl18  4  0.1402  0.6222  0.5776  1
]