data_[Ca12Ni4H24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.8191]
_cell_length_b [11.1926]
_cell_length_c [4.9578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca3NiH6]
_chemical_formula_sum '[Ca12 Ni4 H24]'
_cell_volume [489.3783]
_cell_formula_units_Z [4]
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  0.1905  0.1117  0.9767  1.0
  Ca  Ca1  4  0.0000  0.3869  0.9496  1.0
  Ni  Ni2  4  0.0000  0.1955  0.5136  1.0
  H  H3  8  0.1409  0.2573  0.6625  1.0
  H  H4  8  0.1558  0.4940  0.2169  1.0
  H  H5  4  0.0000  0.0592  0.6139  1.0
  H  H6  4  0.0000  0.2144  0.1962  1.0
]