data_[Hf4Mn4H16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Mn  1.5500  1.4000  0.6483
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [4.9296]
_cell_length_b [8.0487]
_cell_length_c [5.4074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8974]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HfMnH4]
_chemical_formula_sum '[Hf4 Mn4 H16]'
_cell_volume [193.0012]
_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
[
  Hf  Hf0  4  0.0000  0.3758  0.7500  1.0
  Mn  Mn1  4  0.0000  0.0444  0.7500  1.0
  H  H2  8  0.0231  0.1327  0.0438  1.0
  H  H3  8  0.1514  0.4053  0.1621  1.0
]