data_[Nd12Tl2Te4Se6]
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
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.1502]
_cell_length_b [4.2703]
_cell_length_c [8.9369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3493]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6TlTe2Se3]
_chemical_formula_sum '[Nd12 Tl2 Te4 Se6]'
_cell_volume [711.0904]
_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  0.0041  0.0000  0.7397  1.0
  Nd  Nd1  4  0.1582  0.5000  0.5987  1.0
  Nd  Nd2  4  0.1682  0.5000  0.0683  1.0
  Tl  Tl3  2  0.0000  0.5000  0.0000  1.0
  Te  Te4  4  0.1690  0.0000  0.3384  1.0
  Se  Se5  4  0.1686  0.0000  0.8350  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]