data_[Ti12Si4O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Si  1.9000  1.1000  0.5400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2882]
_cell_length_b [6.3471]
_cell_length_c [9.4480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9642]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ti6Si2O]
_chemical_formula_sum '[Ti12 Si4 O2]'
_cell_volume [266.0666]
_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
[
  Ti  Ti0  4  0.1214  0.1716  0.4612  1.0
  Ti  Ti1  4  0.3068  0.6971  0.4563  1.0
  Ti  Ti2  4  0.3474  0.0174  0.2377  1.0
  Si  Si3  4  0.1837  0.1090  0.7538  1.0
  O  O4  2  0.5000  0.0000  0.5000  1.0
]