data_[Mg1Ti4O8]
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 [Pm]
_cell_length_a [5.1980]
_cell_length_b [2.9836]
_cell_length_c [9.4141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MgTi4O8]
_chemical_formula_sum '[Mg1 Ti4 O8]'
_cell_volume [145.8616]
_cell_formula_units_Z [1]
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  1  0.5644  0.0000  0.0775  1.0
  Ti  Ti1  1  0.0698  0.5000  0.1505  1.0
  Ti  Ti2  1  0.4159  0.5000  0.6412  1.0
  Ti  Ti3  1  0.5878  0.0000  0.3845  1.0
  Ti  Ti4  1  0.9363  0.0000  0.8493  1.0
  O  O5  1  0.1182  0.5000  0.7585  1.0
  O  O6  1  0.1939  0.0000  0.0189  1.0
  O  O7  1  0.3032  0.0000  0.5120  1.0
  O  O8  1  0.4216  0.5000  0.2365  1.0
  O  O9  1  0.6161  0.0000  0.7420  1.0
  O  O10  1  0.7157  0.5000  0.4846  1.0
  O  O11  1  0.7747  0.5000  0.9858  1.0
  O  O12  1  0.8699  0.0000  0.2351  1.0
]