data_[Mg4B8H24]
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
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4176]
_cell_length_b [7.6966]
_cell_length_c [8.5676]
_cell_angle_alpha [92.7437]
_cell_angle_beta [93.9840]
_cell_angle_gamma [90.9340]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg(BH3)2]
_chemical_formula_sum '[Mg4 B8 H24]'
_cell_volume [487.2925]
_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  1  0.3602  0.1232  0.0135  1
  Mg  Mg1  1  0.6722  0.2824  0.6458  1
  Mg  Mg2  1  0.8228  0.3317  0.1443  1
  Mg  Mg3  1  0.8515  0.8171  0.8710  1
  B  B4  1  0.0602  0.1746  0.0545  1
  B  B5  1  0.1017  0.9535  0.0112  1
  B  B6  1  0.4557  0.1348  0.7580  1
  B  B7  1  0.5562  0.1998  0.2202  1
  B  B8  1  0.6555  0.0146  0.7716  1
  B  B9  1  0.6884  0.2971  0.3787  1
  B  B10  1  0.7693  0.5623  0.9801  1
  B  B11  1  0.8061  0.5310  0.7780  1
  H  H12  1  0.0416  0.1979  0.1975  1
  H  H13  1  0.0883  0.9216  0.8660  1
  H  H14  1  0.1630  0.2953  0.0234  1
  H  H15  1  0.2486  0.8864  0.0492  1
  H  H16  1  0.3306  0.0376  0.7842  1
  H  H17  1  0.4041  0.1935  0.6316  1
  H  H18  1  0.4590  0.0849  0.2652  1
  H  H19  1  0.4616  0.2669  0.8495  1
  H  H20  1  0.4631  0.3144  0.1597  1
  H  H21  1  0.5789  0.3817  0.4510  1
  H  H22  1  0.6338  0.8718  0.7017  1
  H  H23  1  0.6387  0.1267  0.1133  1
  H  H24  1  0.6520  0.4542  0.0041  1
  H  H25  1  0.6550  0.5307  0.7058  1
  H  H26  1  0.6856  0.9985  0.9143  1
  H  H27  1  0.7022  0.6990  0.0283  1
  H  H28  1  0.7665  0.1826  0.4533  1
  H  H29  1  0.8023  0.0740  0.7308  1
  H  H30  1  0.8095  0.4084  0.3632  1
  H  H31  1  0.8901  0.3951  0.7588  1
  H  H32  1  0.8961  0.6351  0.7064  1
  H  H33  1  0.9119  0.5499  0.0644  1
  H  H34  1  0.9232  0.2051  0.9715  1
  H  H35  1  0.9948  0.8664  0.0799  1
]