data_[Ti6In1O1]
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 [P-1]
_cell_length_a [4.8135]
_cell_length_b [5.4342]
_cell_length_c [5.4857]
_cell_angle_alpha [81.5729]
_cell_angle_beta [66.1856]
_cell_angle_gamma [88.5826]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti6InO]
_chemical_formula_sum '[Ti6 In1 O1]'
_cell_volume [129.7642]
_cell_formula_units_Z [1]
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  2  0.0525  0.8074  0.3421  1.0
  Ti  Ti1  2  0.1682  0.3245  0.0708  1.0
  Ti  Ti2  2  0.4291  0.9120  0.7687  1.0
  In  In3  1  0.5000  0.5000  0.5000  1.0
  O  O4  1  0.0000  0.0000  0.0000  1.0
]