data_[Mn8Fe4H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.2190]
_cell_length_b [3.7696]
_cell_length_c [7.9599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mn2FeH3]
_chemical_formula_sum '[Mn8 Fe4 H12]'
_cell_volume [156.5972]
_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  4  0.1251  0.7500  0.7486  1
  Mn  Mn1  4  0.1296  0.7500  0.4148  1
  Fe  Fe2  4  0.1268  0.7500  0.0876  1
  H  H3  4  0.1148  0.2500  0.0756  1
  H  H4  4  0.1210  0.2500  0.7508  1
  H  H5  4  0.1329  0.2500  0.4288  1
]