data_[Nd1B2Ir1O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.9365]
_cell_length_b [4.9365]
_cell_length_c [6.6607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [NdB2IrO8]
_chemical_formula_sum '[Nd1 B2 Ir1 O8]'
_cell_volume [140.5676]
_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  1  0.0000  0.0000  0.5000  1
  B  B1  2  0.3333  0.6667  0.7449  1
  Ir  Ir2  1  0.0000  0.0000  0.0000  1
  O  O3  6  0.1712  0.3423  0.8141  1
  O  O4  2  0.3333  0.6667  0.5298  1
]