data_[Ca8Fe8H24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [7.3669]
_cell_length_b [9.9136]
_cell_length_c [4.8369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [CaFeH3]
_chemical_formula_sum '[Ca8 Fe8 H24]'
_cell_volume [353.2521]
_cell_formula_units_Z [8]
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
[
  Ca  Ca0  8  0.2500  0.1356  0.2500  1
  Fe  Fe1  8  0.0000  0.1119  0.7774  1
  H  H2  8  0.0000  0.0489  0.1303  1
  H  H3  8  0.0000  0.2408  0.5085  1
  H  H4  8  0.2500  0.1130  0.7500  1
]