data_[Nd12Tl4Ir2]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3676]
_cell_length_b [7.5127]
_cell_length_c [12.8760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0715]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd6Tl2Ir]
_chemical_formula_sum '[Nd12 Tl4 Ir2]'
_cell_volume [597.2325]
_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  0.1476  0.6983  0.9592  1.0
  Nd  Nd1  4  0.2648  0.1878  0.9601  1.0
  Nd  Nd2  4  0.3416  0.5052  0.7476  1.0
  Tl  Tl3  4  0.2170  0.5712  0.2451  1.0
  Ir  Ir4  2  0.5000  0.0000  0.5000  1.0
]