data_[Mg8Al4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.0228]
_cell_length_b [9.3046]
_cell_length_c [5.2623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Mg2Al]
_chemical_formula_sum '[Mg8 Al4]'
_cell_volume [245.9343]
_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
[
  Mg  Mg0  4  0.0000  0.1712  0.4055  1
  Mg  Mg1  2  0.0000  0.0000  0.9137  1
  Mg  Mg2  2  0.0000  0.5000  0.4302  1
  Al  Al3  4  0.0000  0.3325  0.9223  1
]