data_[Ba2Al4Ga3Cu1]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.4865]
_cell_length_b [4.4865]
_cell_length_c [11.1628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ba2Al4Ga3Cu]
_chemical_formula_sum '[Ba2 Al4 Ga3 Cu1]'
_cell_volume [224.6933]
_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  0.0000  0.5000  0.7478  1.0
  Al  Al1  2  0.0000  0.5000  0.3796  1.0
  Al  Al2  1  0.0000  0.0000  0.0000  1.0
  Al  Al3  1  0.5000  0.5000  0.0000  1.0
  Ga  Ga4  2  0.0000  0.5000  0.1355  1.0
  Ga  Ga5  1  0.0000  0.0000  0.5000  1.0
  Cu  Cu6  1  0.5000  0.5000  0.5000  1.0
]