data_[Nd12Tl4Ru4]
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 [12.4278]
_cell_length_b [5.7158]
_cell_length_c [9.0853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6166]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd3TlRu]
_chemical_formula_sum '[Nd12 Tl4 Ru4]'
_cell_volume [599.9862]
_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  0.1060  0.0000  0.2217  1.0
  Nd  Nd1  4  0.1149  0.5000  0.8993  1.0
  Nd  Nd2  4  0.1608  0.0000  0.6525  1.0
  Tl  Tl3  4  0.1119  0.5000  0.4603  1.0
  Ru  Ru4  4  0.1412  0.0000  0.9375  1.0
]