data_[Tl4Ge2Se6]
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 [P-1]
_cell_length_a [7.0933]
_cell_length_b [7.2395]
_cell_length_c [8.9597]
_cell_angle_alpha [89.5857]
_cell_angle_beta [68.2290]
_cell_angle_gamma [66.4480]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl2GeSe3]
_chemical_formula_sum '[Tl4 Ge2 Se6]'
_cell_volume [386.2805]
_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  0.1315  0.0428  0.6675  1.0
  Tl  Tl1  2  0.2704  0.3190  0.1020  1.0
  Ge  Ge2  2  0.4292  0.4505  0.6846  1.0
  Se  Se3  2  0.2265  0.5372  0.5065  1.0
  Se  Se4  2  0.2371  0.7078  0.9142  1.0
  Se  Se5  2  0.4868  0.8868  0.2650  1.0
]