data_[Ba2Mg6Al2]
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 [P2_1/m]
_cell_length_a [7.9562]
_cell_length_b [4.7433]
_cell_length_c [8.0870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2285]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaMg3Al]
_chemical_formula_sum '[Ba2 Mg6 Al2]'
_cell_volume [289.8741]
_cell_formula_units_Z [2]
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  2  0.1962  0.2500  0.6723  1
  Mg  Mg1  2  0.0917  0.2500  0.1375  1
  Mg  Mg2  2  0.3360  0.7500  0.0204  1
  Mg  Mg3  2  0.3486  0.7500  0.3932  1
  Al  Al4  2  0.4672  0.2500  0.2349  1
]