data_[Nd4Tl4Ag4I20]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9765]
_cell_length_b [13.8993]
_cell_length_c [11.5454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NdTlAgI5]
_chemical_formula_sum '[Nd4 Tl4 Ag4 I20]'
_cell_volume [1479.7048]
_cell_formula_units_Z [4]
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  0.0000  0.0000  1.0
  Tl  Tl1  4  0.0000  0.3774  0.7500  1.0
  Ag  Ag2  4  0.0000  0.3096  0.2500  1.0
  I  I3  8  0.1356  0.1952  0.1225  1.0
  I  I4  8  0.1816  0.4325  0.4492  1.0
  I  I5  4  0.0000  0.0930  0.7500  1.0
]