data_[Na10Nd2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Nd  1.1400  1.8500  1.2765
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.6296]
_cell_length_b [9.6296]
_cell_length_c [8.7727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Na5NdBr8]
_chemical_formula_sum '[Na10 Nd2 Br16]'
_cell_volume [813.4878]
_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
[
  Na  Na0  8  0.1800  0.7403  0.1448  1
  Na  Na1  2  0.0000  0.0000  0.5000  1
  Nd  Nd2  2  0.0000  0.5000  0.7500  1
  Br  Br3  8  0.0449  0.6940  0.4491  1
  Br  Br4  8  0.0499  0.7887  0.8428  1
]