data_[Ba4Cu2Ni2H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [I4/mmm]
_cell_length_a [5.5907]
_cell_length_b [5.5907]
_cell_length_c [8.0367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba2CuNiH6]
_chemical_formula_sum '[Ba4 Cu2 Ni2 H12]'
_cell_volume [251.1903]
_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
[
  Ba  Ba0  4  0.0000  0.5000  0.2500  1.0
  Cu  Cu1  2  0.0000  0.0000  0.5000  1.0
  Ni  Ni2  2  0.0000  0.0000  0.0000  1.0
  H  H3  8  0.2063  0.2063  0.0000  1.0
  H  H4  4  0.0000  0.0000  0.2961  1.0
]