data_[Ca2Fe4H16]
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 [C2/m]
_cell_length_a [5.0732]
_cell_length_b [8.0772]
_cell_length_c [3.4807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(FeH4)2]
_chemical_formula_sum '[Ca2 Fe4 H16]'
_cell_volume [142.6113]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.5000  1.0
  Fe  Fe1  4  0.0000  0.3217  0.0000  1.0
  H  H2  8  0.1789  0.1504  0.0047  1.0
  H  H3  4  0.0000  0.3036  0.5000  1.0
  H  H4  4  0.0267  0.5000  0.2320  1.0
]