data_[Ti16In2Te4]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2618]
_cell_length_b [12.4179]
_cell_length_c [5.0712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8InTe2]
_chemical_formula_sum '[Ti16 In2 Te4]'
_cell_volume [418.3940]
_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  8  0.1995  0.8930  0.1370  1
  Ti  Ti1  4  0.0000  0.2295  0.5000  1
  Ti  Ti2  4  0.0818  0.5000  0.3088  1
  In  In3  2  0.0000  0.0000  0.5000  1
  Te  Te4  4  0.0000  0.3044  0.0000  1
]