data_[Tl4Cu4Te4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0797]
_cell_length_b [13.3516]
_cell_length_c [11.4080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TlCuTeSe3]
_chemical_formula_sum '[Tl4 Cu4 Te4 Se12]'
_cell_volume [621.3935]
_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  0.0000  0.2717  0.2500  1.0
  Cu  Cu1  4  0.0000  0.4182  0.7500  1.0
  Te  Te2  4  0.0000  0.0000  0.0000  1.0
  Se  Se3  8  0.0000  0.3576  0.5457  1.0
  Se  Se4  4  0.0000  0.0296  0.7500  1.0
]