data_[Cu12Ni8H16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.9099]
_cell_length_b [8.5416]
_cell_length_c [4.3366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1672]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu3(NiH2)2]
_chemical_formula_sum '[Cu12 Ni8 H16]'
_cell_volume [286.4159]
_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
[
  Cu  Cu0  8  0.0806  0.1336  0.5332  1.0
  Cu  Cu1  4  0.0000  0.4001  0.2500  1.0
  Ni  Ni2  8  0.2338  0.3912  0.8991  1.0
  H  H3  8  0.1138  0.2506  0.0303  1.0
  H  H4  8  0.2082  0.4251  0.5165  1.0
]