data_[Ba9Nd3Al24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nd  1.1400  1.8500  1.2765
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.9458]
_cell_length_b [5.9458]
_cell_length_c [29.0614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba3NdAl8]
_chemical_formula_sum '[Ba9 Nd3 Al24]'
_cell_volume [889.7359]
_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  0.0005  1
  Ba  Ba1  3  0.0000  0.0000  0.3754  1
  Ba  Ba2  3  0.0000  0.0000  0.4985  1
  Nd  Nd3  3  0.0000  0.0000  0.8755  1
  Al  Al4  9  0.0045  0.5022  0.4402  1
  Al  Al5  9  0.1671  0.3342  0.2680  1
  Al  Al6  3  0.0000  0.0000  0.1872  1
  Al  Al7  3  0.0000  0.0000  0.6882  1
]