data_Mg(BH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23
_cell_length_b   5.69
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(BH4)2
_chemical_formula_sum   'Mg2 B4 H16'
_cell_volume   198.02
_cell_formula_units_Z   2
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  Mg20  1  0.0  0.65  0.02  1.0
  Mg  Mg21  1  0.0  0.05  0.14  1.0
  B  B0  1  0.0  0.98  0.02  1.0
  B  B1  1  0.11  0.26  0.94  1.0
  B  B2  1  0.0  0.72  0.13  1.0
  B  B3  1  0.11  0.43  0.05  1.0
  H  H4  1  0.16  0.14  0.55  1.0
  H  H5  1  0.06  0.14  0.55  1.0
  H  H6  1  0.04  0.68  0.45  1.0
  H  H7  1  0.19  0.68  0.45  1.0
  H  H8  1  0.0  0.19  0.11  1.0
  H  H9  1  0.11  0.22  0.92  1.0
  H  H10  1  0.0  0.35  0.08  1.0
  H  H11  1  0.11  0.06  0.66  1.0
  H  H12  1  0.16  0.55  0.67  1.0
  H  H13  1  0.06  0.55  0.67  1.0
  H  H14  1  0.04  0.01  0.56  1.0
  H  H15  1  0.19  0.01  0.56  1.0
  H  H16  1  0.0  0.5  0.22  1.0
  H  H17  1  0.11  0.47  0.04  1.0
  H  H18  1  0.0  0.34  0.19  1.0
  H  H19  1  0.11  0.63  0.78  1.0

data_Mg(BH4)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   5.69
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(BH4)2
_chemical_formula_sum   'Mg2 B4 H16'
_cell_volume   198.02
_cell_formula_units_Z   2
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  0.0  0.05  0.14  1.0
  Mg  Mg1  1  0.0  0.65  0.02  1.0
  B  B2  1  0.0  0.72  0.13  1.0
  B  B3  1  0.0  0.98  0.02  1.0
  B  B4  1  0.11  0.26  0.94  1.0
  B  B5  1  0.11  0.43  0.05  1.0
  H  H6  1  0.0  0.19  0.11  1.0
  H  H7  1  0.0  0.34  0.19  1.0
  H  H8  1  0.0  0.35  0.08  1.0
  H  H9  1  0.0  0.5  0.22  1.0
  H  H10  1  0.04  0.01  0.56  1.0
  H  H11  1  0.04  0.68  0.45  1.0
  H  H12  1  0.06  0.14  0.55  1.0
  H  H13  1  0.06  0.55  0.67  1.0
  H  H14  1  0.11  0.06  0.66  1.0
  H  H15  1  0.11  0.22  0.92  1.0
  H  H16  1  0.11  0.47  0.04  1.0
  H  H17  1  0.11  0.63  0.78  1.0
  H  H18  1  0.16  0.14  0.55  1.0
  H  H19  1  0.16  0.55  0.67  1.0
  H  H20  1  0.19  0.01  0.56  1.0
  H  H21  1  0.19  0.68  0.45  1.0

Mg Mg B B B B H H H H H H H H H H H H H H H H