data_[Ba3Li1Cu2H9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Cu  1.9000  1.3500  0.8200
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.6173]
_cell_length_b [5.6173]
_cell_length_c [6.8765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3LiCu2H9]
_chemical_formula_sum '[Ba3 Li1 Cu2 H9]'
_cell_volume [187.9152]
_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
[
  Ba  Ba0  2  0.3333  0.6667  0.6755  1
  Ba  Ba1  1  0.0000  0.0000  0.0000  1
  Li  Li2  1  0.0000  0.0000  0.5000  1
  Cu  Cu3  2  0.3333  0.6667  0.1790  1
  H  H4  6  0.1764  0.3528  0.3229  1
  H  H5  3  0.0000  0.5000  0.0000  1
]