data_[Ba16Li2Ga4]
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
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.6527]
_cell_length_b [5.8490]
_cell_length_c [8.5043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9656]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8LiGa2]
_chemical_formula_sum '[Ba16 Li2 Ga4]'
_cell_volume [1024.5192]
_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  0.0397  0.0000  0.7844  1.0
  Ba  Ba1  4  0.1004  0.5000  0.4683  1.0
  Ba  Ba2  4  0.1763  0.5000  0.9710  1.0
  Ba  Ba3  4  0.2001  0.0000  0.3208  1.0
  Li  Li4  2  0.0000  0.5000  0.0000  1.0
  Ga  Ga5  4  0.1859  0.0000  0.7058  1.0
]