data_[Nd4Tl6Ag2Se12]
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
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4212]
_cell_length_b [12.6525]
_cell_length_c [7.8273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1064]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd2Tl3AgSe6]
_chemical_formula_sum '[Nd4 Tl6 Ag2 Se12]'
_cell_volume [694.4652]
_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  0.0000  0.3347  0.0000  1
  Tl  Tl1  4  0.0000  0.1793  0.5000  1
  Tl  Tl2  2  0.0000  0.5000  0.5000  1
  Ag  Ag3  2  0.0000  0.0000  0.0000  1
  Se  Se4  8  0.2323  0.1592  0.2125  1
  Se  Se5  4  0.2340  0.5000  0.2418  1
]