data_[Mg6Al12O24]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7486]
_cell_length_b [5.7486]
_cell_length_c [14.2237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MgAl2O4]
_chemical_formula_sum '[Mg6 Al12 O24]'
_cell_volume [407.0660]
_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  3  0.0000  0.0000  0.0013  1.0
  Mg  Mg1  3  0.0000  0.0000  0.3780  1.0
  Al  Al2  9  0.1713  0.3427  0.8322  1.0
  Al  Al3  3  0.0000  0.0000  0.6197  1.0
  O  O4  9  0.0270  0.5135  0.7610  1.0
  O  O5  9  0.1731  0.3462  0.5758  1.0
  O  O6  3  0.0000  0.0000  0.2399  1.0
  O  O7  3  0.0000  0.0000  0.7542  1.0
]