data_[Nd20Fe8Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Fe  1.8300  1.4000  0.8525
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.0655]
_cell_length_b [8.1126]
_cell_length_c [7.6289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Nd5(FeBr)2]
_chemical_formula_sum '[Nd20 Fe8 Br8]'
_cell_volume [994.2998]
_cell_formula_units_Z [4]
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  16  0.1162  0.1688  0.3448  1
  Nd  Nd1  4  0.0000  0.0000  0.0000  1
  Fe  Fe2  8  0.0000  0.1081  0.6161  1
  Br  Br3  8  0.2074  0.0000  0.0000  1
]