data_[Mg6Al6]
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 [Pmc2_1]
_cell_length_a [4.8964]
_cell_length_b [9.1752]
_cell_length_c [5.1818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [MgAl]
_chemical_formula_sum '[Mg6 Al6]'
_cell_volume [232.7950]
_cell_formula_units_Z [6]
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  2  0.0000  0.0816  0.5070  1
  Mg  Mg1  2  0.0000  0.2585  0.9882  1
  Mg  Mg2  2  0.5000  0.2538  0.3413  1
  Al  Al3  2  0.0000  0.4249  0.4970  1
  Al  Al4  2  0.5000  0.0832  0.8438  1
  Al  Al5  2  0.5000  0.4254  0.8227  1
]