data_[Ba3Al21Cu36]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [12.6310]
_cell_length_b [12.6310]
_cell_length_c [6.5741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaAl7Cu12]
_chemical_formula_sum '[Ba3 Al21 Cu36]'
_cell_volume [908.3205]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Al  Al1  18  0.0994  0.5497  0.3441  1
  Al  Al2  3  0.0000  0.0000  0.5000  1
  Cu  Cu3  18  0.0000  0.2754  0.0000  1
  Cu  Cu4  18  0.1048  0.5524  0.9453  1
]