data_[Ti16Se4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.3050]
_cell_length_b [4.3023]
_cell_length_c [8.9576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti4SeO]
_chemical_formula_sum '[Ti16 Se4 O4]'
_cell_volume [394.9026]
_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
[
  Ti  Ti0  4  0.0674  0.0000  0.4131  1
  Ti  Ti1  4  0.1339  0.5000  0.6445  1
  Ti  Ti2  4  0.1588  0.0000  0.9163  1
  Ti  Ti3  4  0.1847  0.5000  0.3429  1
  Se  Se4  4  0.1115  0.0000  0.1664  1
  O  O5  4  0.1315  0.0000  0.6720  1
]