data_[Ba4Nd4Al4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5544]
_cell_length_b [13.6975]
_cell_length_c [11.2830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaNdAlSe3]
_chemical_formula_sum '[Ba4 Nd4 Al4 Se12]'
_cell_volume [703.8772]
_cell_formula_units_Z [4]
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  0.0000  0.2414  0.2500  1
  Nd  Nd1  4  0.0000  0.5000  0.0000  1
  Al  Al2  4  0.0000  0.0205  0.7500  1
  Se  Se3  8  0.0000  0.1386  0.5800  1
  Se  Se4  4  0.0000  0.4385  0.7500  1
]