data_[Mg4B16H80N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  B  2.0400  0.8500  0.4100
  H  2.2000  0.2500  0.0000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.1984]
_cell_length_b [13.2759]
_cell_length_c [14.4946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [MgB4(H10N)2]
_chemical_formula_sum '[Mg4 B16 H80 N8]'
_cell_volume [1000.3216]
_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
[
  Mg  Mg0  4  0.2112  0.5082  0.8711  1
  B  B1  4  0.0329  0.4075  0.9922  1
  B  B2  4  0.0439  0.6174  0.7530  1
  B  B3  4  0.0764  0.3603  0.4678  1
  B  B4  4  0.0996  0.6332  0.2792  1
  H  H5  4  0.0153  0.9391  0.4311  1
  H  H6  4  0.0194  0.2747  0.4487  1
  H  H7  4  0.0221  0.4581  0.5890  1
  H  H8  4  0.0224  0.8192  0.5191  1
  H  H9  4  0.0334  0.0673  0.1849  1
  H  H10  4  0.0405  0.9180  0.0837  1
  H  H11  4  0.0423  0.6398  0.1984  1
  H  H12  4  0.0454  0.7073  0.7714  1
  H  H13  4  0.0467  0.0995  0.8227  1
  H  H14  4  0.0479  0.7323  0.4002  1
  H  H15  4  0.0831  0.3400  0.6174  1
  H  H16  4  0.0921  0.0743  0.6891  1
  H  H17  4  0.0957  0.9570  0.5641  1
  H  H18  4  0.1317  0.2657  0.1892  1
  H  H19  4  0.1684  0.3844  0.7856  1
  H  H20  4  0.1806  0.7897  0.3115  1
  H  H21  4  0.1892  0.6293  0.9641  1
  H  H22  4  0.2054  0.8713  0.9207  1
  H  H23  4  0.2311  0.5830  0.4789  1
  H  H24  4  0.2313  0.4138  0.2533  1
  N  N25  4  0.0118  0.8846  0.9295  1
  N  N26  4  0.0446  0.7366  0.3292  1
]