data_[Nd12Tl6Ru2]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4650]
_cell_length_b [9.2816]
_cell_length_c [13.0371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5001]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd6Tl3Ru]
_chemical_formula_sum '[Nd12 Tl6 Ru2]'
_cell_volume [601.7548]
_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  0.0636  0.6945  0.0688  1.0
  Nd  Nd1  4  0.2478  0.0088  0.2379  1.0
  Nd  Nd2  4  0.4100  0.6503  0.4210  1.0
  Tl  Tl3  4  0.2306  0.1568  0.7390  1.0
  Tl  Tl4  2  0.5000  0.0000  0.5000  1.0
  Ru  Ru5  2  0.0000  0.0000  0.0000  1.0
]