data_[Tl5Te4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [8.1412]
_cell_length_b [8.1412]
_cell_length_c [18.8594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Tl5Te4]
_chemical_formula_sum '[Tl5 Te4]'
_cell_volume [1082.5200]
_cell_formula_units_Z [1]
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  0.2794  0.5924  1
  Tl  Tl1  2  0.3333  0.6667  0.3878  1
  Te  Te2  3  0.0000  0.6187  0.4941  1
  Te  Te3  1  0.0000  0.0000  0.4650  1
]