data_[Tl2Ni2Ge2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ni  1.9100  1.3500  0.7400
  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 [8.2331]
_cell_length_b [3.6805]
_cell_length_c [10.0430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7392]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlNiGeSe3]
_chemical_formula_sum '[Tl2 Ni2 Ge2 Se6]'
_cell_volume [289.8556]
_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  0.2203  0.7500  0.2594  1
  Ni  Ni1  2  0.3677  0.2500  0.8481  1
  Ge  Ge2  2  0.1317  0.7500  0.5574  1
  Se  Se3  2  0.1508  0.7500  0.8090  1
  Se  Se4  2  0.3545  0.2500  0.5953  1
  Se  Se5  2  0.4251  0.2500  0.0971  1
]