data_[Tl3In3Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3965]
_cell_length_b [4.3965]
_cell_length_c [24.1423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TlInTe2]
_chemical_formula_sum '[Tl3 In3 Te6]'
_cell_volume [404.1350]
_cell_formula_units_Z [3]
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
[
  Tl  Tl0  3  0.0000  0.0000  0.4995  1.0
  In  In1  3  0.0000  0.0000  0.3326  1.0
  Te  Te2  3  0.0000  0.0000  0.7366  1.0
  Te  Te3  3  0.0000  0.0000  0.9312  1.0
]