data_[Mn12Al4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Al  1.6100  1.2500  0.6750
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.1440]
_cell_length_b [4.1440]
_cell_length_c [18.5547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Mn3AlH]
_chemical_formula_sum '[Mn12 Al4 H4]'
_cell_volume [318.6381]
_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
[
  Mn  Mn0  8  0.0000  0.2387  0.1255  1
  Mn  Mn1  4  0.0000  0.0000  0.3409  1
  Al  Al2  2  0.0000  0.0000  0.0000  1
  Al  Al3  2  0.0000  0.5000  0.2500  1
  H  H4  4  0.0000  0.5000  0.6377  1
]