data_[Nd24Pd8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Pd  2.2000  1.4000  0.8462
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I4_132]
_cell_length_a [12.1326]
_cell_length_b [12.1326]
_cell_length_c [12.1326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [214]
_chemical_formula_structural [Nd3PdBr3]
_chemical_formula_sum '[Nd24 Pd8 Br24]'
_cell_volume [1785.9178]
_cell_formula_units_Z [8]
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  24  0.1117  0.3617  0.1250  1
  Pd  Pd1  8  0.1250  0.1250  0.1250  1
  Br  Br2  24  0.1197  0.1303  0.6250  1
]