data_[Tl4Cu4Ge8Se24]
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
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5039]
_cell_length_b [12.8055]
_cell_length_c [6.9550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7177]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlCu(GeSe3)2]
_chemical_formula_sum '[Tl4 Cu4 Ge8 Se24]'
_cell_volume [1109.3831]
_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  0.1797  0.2500  1
  Cu  Cu1  4  0.0000  0.2049  0.7500  1
  Ge  Ge2  8  0.2047  0.4216  0.2299  1
  Se  Se3  8  0.1015  0.0730  0.6340  1
  Se  Se4  8  0.1303  0.4334  0.4939  1
  Se  Se5  8  0.1405  0.2501  0.0772  1
]