data_[Nd4Tl6Ge2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  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 [19.6166]
_cell_length_b [4.2380]
_cell_length_c [8.9757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6029]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd2Tl3GeSe6]
_chemical_formula_sum '[Nd4 Tl6 Ge2 Se12]'
_cell_volume [711.2582]
_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
[
  Nd  Nd0  4  0.1629  0.0000  0.3316  1.0
  Tl  Tl1  4  0.1685  0.0000  0.8418  1.0
  Tl  Tl2  2  0.0000  0.5000  0.5000  1.0
  Ge  Ge3  2  0.0000  0.5000  0.0000  1.0
  Se  Se4  4  0.0043  0.0000  0.2188  1.0
  Se  Se5  4  0.1514  0.5000  0.0983  1.0
  Se  Se6  4  0.1757  0.5000  0.5687  1.0
]