data_[Li32Fe32H32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [12.5693]
_cell_length_b [12.5693]
_cell_length_c [6.2515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [LiFeH]
_chemical_formula_sum '[Li32 Fe32 H32]'
_cell_volume [987.6632]
_cell_formula_units_Z [32]
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
[
  Li  Li0  16  0.0201  0.3545  0.1638  1
  Li  Li1  16  0.0262  0.1501  0.5419  1
  Fe  Fe2  16  0.1463  0.2391  0.8412  1
  Fe  Fe3  16  0.1670  0.3131  0.4634  1
  H  H4  16  0.0802  0.2325  0.3192  1
  H  H5  16  0.1202  0.3576  0.9550  1
]