data_[Nd2Tl1Ir1O8]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7809]
_cell_length_b [4.8949]
_cell_length_c [7.5120]
_cell_angle_alpha [92.2037]
_cell_angle_beta [92.2914]
_cell_angle_gamma [94.3723]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nd2TlIrO8]
_chemical_formula_sum '[Nd2 Tl1 Ir1 O8]'
_cell_volume [174.9896]
_cell_formula_units_Z [1]
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  2  0.4347  0.4461  0.2404  1.0
  Tl  Tl1  1  0.0000  0.0000  0.5000  1.0
  Ir  Ir2  1  0.0000  0.0000  0.0000  1.0
  O  O3  2  0.1254  0.7535  0.8131  1.0
  O  O4  2  0.2344  0.8752  0.1947  1.0
  O  O5  2  0.2862  0.2679  0.9503  1.0
  O  O6  2  0.3046  0.3050  0.5236  1.0
]