data_[Ti4Tl8Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3404]
_cell_length_b [8.7224]
_cell_length_c [7.4955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TiTl2Te3]
_chemical_formula_sum '[Ti4 Tl8 Te12]'
_cell_volume [863.6168]
_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  4  0.0000  0.0809  0.7500  1.0
  Tl  Tl1  8  0.1596  0.3356  0.1534  1.0
  Te  Te2  8  0.1407  0.0456  0.5029  1.0
  Te  Te3  4  0.0000  0.3775  0.7500  1.0
]