data_[Mg4Ti6O16]
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 [C2/m]
_cell_length_a [10.4902]
_cell_length_b [5.9876]
_cell_length_c [4.9737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg2Ti3O8]
_chemical_formula_sum '[Mg4 Ti6 O16]'
_cell_volume [290.0066]
_cell_formula_units_Z [2]
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  0.2233  0.5000  0.6553  1.0
  Ti  Ti1  4  0.0000  0.2678  0.0000  1.0
  Ti  Ti2  2  0.0000  0.0000  0.5000  1.0
  O  O3  8  0.1150  0.2255  0.4082  1.0
  O  O4  4  0.1060  0.5000  0.9255  1.0
  O  O5  4  0.1084  0.0000  0.9210  1.0
]