data_[Cs1Ba1Ni1H6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [P3m1]
_cell_length_a [5.4763]
_cell_length_b [5.4763]
_cell_length_c [5.6531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CsBaNiH6]
_chemical_formula_sum '[Cs1 Ba1 Ni1 H6]'
_cell_volume [146.8232]
_cell_formula_units_Z [1]
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
[
  Cs  Cs0  1  0.6667  0.3333  0.8827  1.0
  Ba  Ba1  1  0.3333  0.6667  0.3598  1.0
  Ni  Ni2  1  0.0000  0.0000  0.5326  1.0
  H  H3  3  0.1338  0.2675  0.6950  1.0
  H  H4  3  0.2782  0.1391  0.3800  1.0
]