data_[Ba6Al8Ga4]
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 [13.0203]
_cell_length_b [4.4535]
_cell_length_c [9.7690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9222]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3(Al2Ga)2]
_chemical_formula_sum '[Ba6 Al8 Ga4]'
_cell_volume [529.1193]
_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  0.0984  0.5000  0.6779  1.0
  Ba  Ba1  2  0.0000  0.0000  0.0000  1.0
  Al  Al2  4  0.1613  0.0000  0.4335  1.0
  Al  Al3  4  0.2312  0.5000  0.0555  1.0
  Ga  Ga4  4  0.1812  0.5000  0.2958  1.0
]