data_[Ti12In4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.2750]
_cell_length_b [8.2069]
_cell_length_c [5.9105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ti3InO]
_chemical_formula_sum '[Ti12 In4 O4]'
_cell_volume [304.3753]
_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  8  0.0000  0.2337  0.2669  1.0
  Ti  Ti1  4  0.2200  0.5000  0.5000  1.0
  In  In2  4  0.2387  0.5000  0.0000  1.0
  O  O3  4  0.2500  0.2500  0.5000  1.0
]