data_[Tl8Cu2Te6Se16]
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 [C2/m]
_cell_length_a [15.2843]
_cell_length_b [8.0968]
_cell_length_c [8.8552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8583]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl4CuTe3Se8]
_chemical_formula_sum '[Tl8 Cu2 Te6 Se16]'
_cell_volume [899.2368]
_cell_formula_units_Z [2]
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  0.2500  0.2500  0.0000  1.0
  Tl  Tl1  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.0000  1.0
  Cu  Cu3  2  0.0000  0.0000  0.5000  1.0
  Te  Te4  4  0.2500  0.2500  0.5000  1.0
  Te  Te5  2  0.0000  0.5000  0.5000  1.0
  Se  Se6  8  0.0093  0.2317  0.3059  1.0
  Se  Se7  4  0.2382  0.0000  0.7132  1.0
  Se  Se8  4  0.2485  0.0000  0.2789  1.0
]