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 [Cm]
_cell_length_a [9.8366]
_cell_length_b [5.9014]
_cell_length_c [5.3024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9919]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti3InO]
_chemical_formula_sum '[Ti12 In4 O4]'
_cell_volume [307.3840]
_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  0.0436  0.2534  0.5829  1.0
  Ti  Ti1  4  0.2983  0.2616  0.2752  1.0
  Ti  Ti2  2  0.0374  0.5000  0.0992  1.0
  Ti  Ti3  2  0.2811  0.5000  0.7922  1.0
  In  In4  2  0.0500  0.0000  0.0759  1.0
  In  In5  2  0.2967  0.0000  0.7682  1.0
  O  O6  2  0.1582  0.5000  0.4263  1.0
  O  O7  2  0.4077  0.5000  0.5009  1.0
]