data_[Tl2Sn2Ge2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.8448]
_cell_length_b [4.6719]
_cell_length_c [9.6227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlSnGeSe3]
_chemical_formula_sum '[Tl2 Sn2 Ge2 Se6]'
_cell_volume [392.9236]
_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  2  0.1678  0.2500  0.1966  1.0
  Sn  Sn1  2  0.3717  0.7500  0.8595  1.0
  Ge  Ge2  2  0.1047  0.2500  0.5976  1.0
  Se  Se3  2  0.1229  0.2500  0.8481  1.0
  Se  Se4  2  0.1760  0.7500  0.5156  1.0
  Se  Se5  2  0.4100  0.7500  0.1433  1.0
]