data_[Ti2In4Te6]
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 [Amm2]
_cell_length_a [19.9309]
_cell_length_b [3.8773]
_cell_length_c [13.8724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TiIn2Te3]
_chemical_formula_sum '[Ti2 In4 Te6]'
_cell_volume [1072.0225]
_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  2  0.5000  0.0000  0.0620  1
  In  In1  4  0.3763  0.0000  0.3878  1
  Te  Te2  4  0.4050  0.0000  0.6065  1
  Te  Te3  2  0.5000  0.0000  0.8719  1
]