data_[Ba8Mg16Al8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [18.2927]
_cell_length_b [7.8972]
_cell_length_c [6.6286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaMg2Al]
_chemical_formula_sum '[Ba8 Mg16 Al8]'
_cell_volume [957.5736]
_cell_formula_units_Z [8]
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  0.1026  0.2500  0.7436  1
  Ba  Ba1  4  0.1404  0.7500  0.5129  1
  Mg  Mg2  8  0.0384  0.0602  0.2314  1
  Mg  Mg3  8  0.2108  0.5587  0.0256  1
  Al  Al4  4  0.0719  0.7500  0.0077  1
  Al  Al5  4  0.1829  0.2500  0.2625  1
]