data_[Ti4Tl4Te8]
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 [Pnma]
_cell_length_a [9.0275]
_cell_length_b [3.8443]
_cell_length_c [16.5977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiTlTe2]
_chemical_formula_sum '[Ti4 Tl4 Te8]'
_cell_volume [576.0148]
_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  0.0162  0.7500  0.0771  1.0
  Tl  Tl1  4  0.1150  0.2500  0.3771  1.0
  Te  Te2  4  0.0554  0.7500  0.8088  1.0
  Te  Te3  4  0.2241  0.2500  0.0246  1.0
]