data_[Cs4Tl4Ge4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Tl  1.6200  1.9000  1.3325
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6713]
_cell_length_b [9.1465]
_cell_length_c [8.8184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2945]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsTlGeSe3]
_chemical_formula_sum '[Cs4 Tl4 Ge4 Se12]'
_cell_volume [891.3371]
_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
[
  Cs  Cs0  4  0.1946  0.5000  0.1945  1
  Tl  Tl1  4  0.0000  0.3336  0.5000  1
  Ge  Ge2  4  0.0417  0.0000  0.1652  1
  Se  Se3  8  0.0582  0.2175  0.8162  1
  Se  Se4  4  0.2442  0.5000  0.6565  1
]