data_[Cu12Ni4H12]
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/m]
_cell_length_a [5.2357]
_cell_length_b [8.2017]
_cell_length_c [5.1974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cu3NiH3]
_chemical_formula_sum '[Cu12 Ni4 H12]'
_cell_volume [222.8577]
_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  4  0.0000  0.2212  0.5000  1.0
  Cu  Cu1  4  0.0000  0.2864  0.0000  1.0
  Cu  Cu2  4  0.1647  0.5000  0.3332  1.0
  Ni  Ni3  4  0.1914  0.0000  0.1930  1.0
  H  H4  8  0.2273  0.1944  0.2486  1.0
  H  H5  4  0.1158  0.0000  0.8821  1.0
]