data_[Ca4Ni20H2]
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 [Cmm2]
_cell_length_a [4.9420]
_cell_length_b [8.7572]
_cell_length_c [7.8196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [Ca2Ni10H]
_chemical_formula_sum '[Ca4 Ni20 H2]'
_cell_volume [338.4147]
_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  0.4968  1
  Ca  Ca1  2  0.0000  0.0000  0.9971  1
  Ni  Ni2  4  0.0000  0.3157  0.9985  1
  Ni  Ni3  4  0.0000  0.3401  0.4974  1
  Ni  Ni4  4  0.2500  0.2500  0.2530  1
  Ni  Ni5  4  0.2500  0.2500  0.7417  1
  Ni  Ni6  2  0.0000  0.5000  0.2430  1
  Ni  Ni7  2  0.0000  0.5000  0.7503  1
  H  H8  2  0.0000  0.5000  0.9731  1
]