data_[Nd6Ir2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ir  2.2000  1.3500  0.7650
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.0075]
_cell_length_b [4.1921]
_cell_length_c [12.2456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd3IrBr3]
_chemical_formula_sum '[Nd6 Ir2 Br6]'
_cell_volume [462.0752]
_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  2  0.1092  0.2500  0.3818  1
  Nd  Nd1  2  0.1204  0.2500  0.8446  1
  Nd  Nd2  2  0.3183  0.7500  0.6197  1
  Ir  Ir3  2  0.1083  0.2500  0.6208  1
  Br  Br4  2  0.1197  0.2500  0.1115  1
  Br  Br5  2  0.3617  0.7500  0.8701  1
  Br  Br6  2  0.3953  0.7500  0.3725  1
]