data_[K1Ba3Ni2H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [P-3m1]
_cell_length_a [5.6239]
_cell_length_b [5.6239]
_cell_length_c [8.5813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [KBa3(NiH4)2]
_chemical_formula_sum '[K1 Ba3 Ni2 H8]'
_cell_volume [235.0493]
_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
[
  K  K0  1  0.0000  0.0000  0.5000  1.0
  Ba  Ba1  2  0.3333  0.6667  0.2737  1.0
  Ba  Ba2  1  0.0000  0.0000  0.0000  1.0
  Ni  Ni3  2  0.3333  0.6667  0.7824  1.0
  H  H4  6  0.1727  0.3454  0.7310  1.0
  H  H5  2  0.3333  0.6667  0.9679  1.0
]