data_[Ti12Sn4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Sn  1.9600  1.4500  0.8300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1461]
_cell_length_b [3.9239]
_cell_length_c [8.4866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3SnO]
_chemical_formula_sum '[Ti12 Sn4 O4]'
_cell_volume [310.5362]
_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  0.1356  0.0000  0.9507  1
  Ti  Ti1  4  0.1359  0.0000  0.4385  1
  Ti  Ti2  4  0.1435  0.5000  0.1983  1
  Sn  Sn3  4  0.1138  0.5000  0.6884  1
  O  O4  4  0.0836  0.0000  0.1714  1
]