data_[Ca1Zn2Fe1H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [4.3758]
_cell_length_b [4.3758]
_cell_length_c [6.1042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [CaZn2FeH8]
_chemical_formula_sum '[Ca1 Zn2 Fe1 H8]'
_cell_volume [101.2196]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1.0
  Zn  Zn1  2  0.3333  0.6667  0.1519  1.0
  Fe  Fe2  1  0.0000  0.0000  0.0000  1.0
  H  H3  6  0.0905  0.7723  0.8414  1.0
  H  H4  2  0.3333  0.6667  0.4375  1.0
]