data_[Ca3Al3Ni6H24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.4884]
_cell_length_b [4.4884]
_cell_length_c [17.1141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaAl(NiH4)2]
_chemical_formula_sum '[Ca3 Al3 Ni6 H24]'
_cell_volume [298.5830]
_cell_formula_units_Z [3]
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  3  -0.0000  0.0000  0.5000  1
  Al  Al1  3  0.0000  0.0000  0.0000  1
  Ni  Ni2  6  0.0000  0.0000  0.2786  1
  H  H3  18  0.0089  0.6879  0.0633  1
  H  H4  6  0.0000  0.0000  0.1907  1
]