data_[Ba8Mg4Al8]
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 [C2/m]
_cell_length_a [11.7901]
_cell_length_b [5.3412]
_cell_length_c [12.0094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2MgAl2]
_chemical_formula_sum '[Ba8 Mg4 Al8]'
_cell_volume [677.3618]
_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  0.0911  0.5000  0.8843  1.0
  Ba  Ba1  4  0.1886  0.0000  0.6744  1.0
  Mg  Mg2  4  0.1390  0.0000  0.3636  1.0
  Al  Al3  4  0.0784  0.5000  0.4469  1.0
  Al  Al4  4  0.1008  0.0000  0.1042  1.0
]