data_[Ti6In2O2]
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 [Pmma]
_cell_length_a [4.9419]
_cell_length_b [6.1533]
_cell_length_c [5.0190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Ti3InO]
_chemical_formula_sum '[Ti6 In2 O2]'
_cell_volume [152.6235]
_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  0.2500  0.2678  0.7053  1.0
  Ti  Ti1  2  0.2500  0.5000  0.1728  1.0
  In  In2  2  0.2500  0.0000  0.2036  1.0
  O  O3  2  0.0000  0.5000  0.5000  1.0
]