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 [Cm]
_cell_length_a [8.5617]
_cell_length_b [4.9979]
_cell_length_c [7.8333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca2Ni10H]
_chemical_formula_sum '[Ca4 Ni20 H2]'
_cell_volume [335.1866]
_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  0.0069  0.0000  0.9880  1.0
  Ca  Ca1  2  0.4979  0.5000  0.5020  1.0
  Ni  Ni2  4  0.2468  0.2402  0.2574  1.0
  Ni  Ni3  4  0.2515  0.2505  0.7525  1.0
  Ni  Ni4  2  0.0008  0.5000  0.7508  1.0
  Ni  Ni5  2  0.1618  0.5000  0.0008  1.0
  Ni  Ni6  2  0.1648  0.5000  0.5049  1.0
  Ni  Ni7  2  0.3314  0.0000  0.5044  1.0
  Ni  Ni8  2  0.3399  0.0000  0.0015  1.0
  Ni  Ni9  2  0.4987  0.0000  0.2564  1.0
  H  H10  2  0.2975  0.5000  0.1486  1.0
]