data_[Nd12Tl2Ir4I6]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.5296]
_cell_length_b [4.2612]
_cell_length_c [9.5919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2549]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6TlIr2I3]
_chemical_formula_sum '[Nd12 Tl2 Ir4 I6]'
_cell_volume [792.1614]
_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  0.0274  0.0000  0.2542  1.0
  Nd  Nd1  4  0.1633  0.5000  0.1422  1.0
  Nd  Nd2  4  0.1838  0.5000  0.5568  1.0
  Tl  Tl3  2  0.0000  0.5000  0.0000  1.0
  Ir  Ir4  4  0.1706  0.0000  0.3459  1.0
  I  I5  4  0.1626  0.0000  0.8410  1.0
  I  I6  2  0.0000  0.5000  0.5000  1.0
]