data_[Ti16Te36I16O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.8300]
_cell_length_b [6.3290]
_cell_length_c [19.8313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti4Te9I4O]
_chemical_formula_sum '[Ti16 Te36 I16 O4]'
_cell_volume [2389.2543]
_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  0.0656  0.0592  0.8622  1
  Ti  Ti1  8  0.0743  0.3330  0.7334  1
  Te  Te2  8  0.0311  0.3714  0.9337  1
  Te  Te3  8  0.0505  0.0179  0.6230  1
  Te  Te4  8  0.1654  0.3753  0.9027  1
  Te  Te5  8  0.1712  0.0190  0.8297  1
  Te  Te6  4  0.0000  0.3046  0.2500  1
  I  I7  8  0.1461  0.1696  0.5017  1
  I  I8  8  0.1647  0.4372  0.2132  1
  O  O9  4  0.0000  0.1964  0.7500  1
]