data_[Nd24Ir9S3Br9]
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
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.4452]
_cell_length_b [8.4452]
_cell_length_c [22.1188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd8Ir3SBr3]
_chemical_formula_sum '[Nd24 Ir9 S3 Br9]'
_cell_volume [1366.2013]
_cell_formula_units_Z [3]
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  18  0.0164  0.5082  0.2648  1.0
  Nd  Nd1  6  0.0000  0.0000  0.2664  1.0
  Ir  Ir2  9  0.0000  0.5000  0.0000  1.0
  S  S3  3  0.0000  0.0000  0.0000  1.0
  Br  Br4  9  0.0000  0.5000  0.5000  1.0
]