data_[Tl4Cu4Sb2Se8]
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
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.2582]
_cell_length_b [3.9999]
_cell_length_c [7.9272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2Cu2SbSe4]
_chemical_formula_sum '[Tl4 Cu4 Sb2 Se8]'
_cell_volume [453.1166]
_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  0.1314  0.0000  0.5560  1.0
  Cu  Cu1  4  0.1951  0.5000  0.9977  1.0
  Sb  Sb2  2  0.0000  0.0000  0.0000  1.0
  Se  Se3  4  0.0289  0.5000  0.7681  1.0
  Se  Se4  4  0.1996  0.0000  0.1844  1.0
]