data_[Tl4Ge4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [12.5463]
_cell_length_b [5.6172]
_cell_length_c [6.9014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7248]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2Ge2Se3]
_chemical_formula_sum '[Tl4 Ge4 Se6]'
_cell_volume [409.1804]
_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  0.1329  0.5000  0.4639  1
  Ge  Ge1  4  0.1407  0.0000  0.9475  1
  Se  Se2  4  0.1465  0.5000  0.0037  1
  Se  Se3  2  0.0000  0.0000  0.5000  1
]