data_[Ba8Al8Ga4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0035]
_cell_length_b [4.5598]
_cell_length_c [12.1000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2847]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Al2Ga]
_chemical_formula_sum '[Ba8 Al8 Ga4]'
_cell_volume [659.0086]
_cell_formula_units_Z [4]
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  0.1178  0.0000  0.8979  1.0
  Ba  Ba1  4  0.2144  0.5000  0.6421  1.0
  Al  Al2  4  0.0318  0.0000  0.4098  1.0
  Al  Al3  4  0.0926  0.5000  0.1137  1.0
  Ga  Ga4  4  0.0527  0.5000  0.3122  1.0
]