data_[Ba21Al40]
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
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [10.6083]
_cell_length_b [10.6083]
_cell_length_c [17.3663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Ba21Al40]
_chemical_formula_sum '[Ba21 Al40]'
_cell_volume [1692.5038]
_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  3  0.0000  0.3294  0.6803  1
  Ba  Ba1  3  0.0000  0.3355  0.8935  1
  Ba  Ba2  3  0.0000  0.6674  0.3917  1
  Ba  Ba3  3  0.0000  0.6710  0.0009  1
  Ba  Ba4  3  0.0000  0.6772  0.6071  1
  Ba  Ba5  2  0.3333  0.6667  0.1053  1
  Ba  Ba6  2  0.3333  0.6667  0.3202  1
  Ba  Ba7  1  0.0000  0.0000  0.1071  1
  Ba  Ba8  1  0.0000  0.0000  0.3233  1
  Al  Al9  6  0.1559  0.8228  0.2111  1
  Al  Al10  6  0.1637  0.6636  0.7847  1
  Al  Al11  6  0.1830  0.5204  0.5093  1
  Al  Al12  3  0.0000  0.2411  0.4785  1
  Al  Al13  3  0.0000  0.3305  0.3299  1
  Al  Al14  3  0.0000  0.3345  0.0973  1
  Al  Al15  3  0.0000  0.5101  0.2118  1
  Al  Al16  3  0.0000  0.8051  0.7940  1
  Al  Al17  2  0.3333  0.6667  0.6525  1
  Al  Al18  2  0.3333  0.6667  0.9029  1
  Al  Al19  1  0.0000  0.0000  0.5338  1
  Al  Al20  1  0.0000  0.0000  0.6923  1
  Al  Al21  1  0.0000  0.0000  0.8998  1
]