data_[Nd14Tl6]
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
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [11.0045]
_cell_length_b [11.0045]
_cell_length_c [6.3456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Nd7Tl3]
_chemical_formula_sum '[Nd14 Tl6]'
_cell_volume [665.4958]
_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  6  0.0569  0.5284  0.8309  1.0
  Nd  Nd1  6  0.1211  0.2423  0.6011  1.0
  Nd  Nd2  2  0.3333  0.6667  0.4117  1.0
  Tl  Tl3  6  0.1940  0.3880  0.1280  1.0
]