data_[Mg4Ti4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ti  1.5400  1.4000  0.8517
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3026]
_cell_length_b [7.4643]
_cell_length_c [5.1009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgTiO3]
_chemical_formula_sum '[Mg4 Ti4 O12]'
_cell_volume [201.8915]
_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  0.0546  0.7500  0.9906  1.0
  Ti  Ti1  4  0.0000  0.0000  0.5000  1.0
  O  O2  8  0.1875  0.0647  0.1830  1.0
  O  O3  4  0.0562  0.2500  0.6230  1.0
]