data_[Nd12Tl8Ru4]
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 [C2/m]
_cell_length_a [7.9919]
_cell_length_b [11.1097]
_cell_length_c [8.2289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd3Tl2Ru]
_chemical_formula_sum '[Nd12 Tl8 Ru4]'
_cell_volume [720.3384]
_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  8  0.2267  0.3195  0.7754  1.0
  Nd  Nd1  4  0.1728  0.5000  0.1679  1.0
  Tl  Tl2  4  0.0000  0.1355  0.5000  1.0
  Tl  Tl3  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl4  2  0.0000  0.5000  0.5000  1.0
  Ru  Ru5  4  0.0000  0.2924  0.0000  1.0
]