data_[Mg4Al8O16]
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 [Imma]
_cell_length_a [5.7098]
_cell_length_b [5.7845]
_cell_length_c [8.1091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgAl2O4]
_chemical_formula_sum '[Mg4 Al8 O16]'
_cell_volume [267.8276]
_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  0.2500  0.2500  0.7500  1.0
  Al  Al1  4  0.0000  0.0000  0.5000  1.0
  Al  Al2  4  0.0000  0.2500  0.1354  1.0
  O  O3  8  0.0000  0.0010  0.7346  1.0
  O  O4  8  0.2355  0.2500  0.4960  1.0
]