data_[Nd12Tl6Ag2]
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
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [9.4869]
_cell_length_b [12.2560]
_cell_length_c [5.4222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Nd6Tl3Ag]
_chemical_formula_sum '[Nd12 Tl6 Ag2]'
_cell_volume [630.4450]
_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  0.0034  0.7554  0.0000  1.0
  Nd  Nd1  4  0.1654  0.9121  0.5000  1.0
  Nd  Nd2  4  0.1712  0.5857  0.5000  1.0
  Tl  Tl3  4  0.1646  0.2508  0.5000  1.0
  Tl  Tl4  2  0.0000  0.5000  0.0000  1.0
  Ag  Ag5  2  0.0000  0.0000  0.0000  1.0
]