data_[Tl4Cu4Te8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.6027]
_cell_length_b [3.9601]
_cell_length_c [13.2104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlCuTe2]
_chemical_formula_sum '[Tl4 Cu4 Te8]'
_cell_volume [502.3599]
_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
[
  Tl  Tl0  4  0.1351  0.2500  0.4300  1.0
  Cu  Cu1  4  0.2402  0.7500  0.1556  1.0
  Te  Te2  4  0.1276  0.2500  0.0617  1.0
  Te  Te3  4  0.1453  0.7500  0.7471  1.0
]