data_[Ba16Ni4H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [16.3867]
_cell_length_b [10.0412]
_cell_length_c [6.4854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8Ni2H]
_chemical_formula_sum '[Ba16 Ni4 H2]'
_cell_volume [1066.9145]
_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  8  0.0835  0.1994  0.2344  1
  Ba  Ba1  4  0.1121  0.5000  0.7417  1
  Ba  Ba2  4  0.1960  0.0000  0.7499  1
  Ni  Ni3  4  0.2107  0.0000  0.2575  1
  H  H4  2  0.0000  0.0000  0.0000  1
]