data_[Zr4Fe4H16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [4.8159]
_cell_length_b [8.0341]
_cell_length_c [5.3823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2349]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZrFeH4]
_chemical_formula_sum '[Zr4 Fe4 H16]'
_cell_volume [191.3568]
_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
[
  Zr  Zr0  4  0.0000  0.3751  0.2500  1.0
  Fe  Fe1  4  0.0000  0.0419  0.2500  1.0
  H  H2  8  0.0099  0.1259  0.5453  1.0
  H  H3  8  0.1591  0.3909  0.6674  1.0
]