data_[Nb20Sn4B8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Sn  1.9600  1.4500  0.8300
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.4270]
_cell_length_b [6.4270]
_cell_length_c [12.1155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Nb5SnB2]
_chemical_formula_sum '[Nb20 Sn4 B8]'
_cell_volume [500.4528]
_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
[
  Nb  Nb0  16  0.1638  0.3362  0.1286  1
  Nb  Nb1  4  0.0000  0.0000  0.0000  1
  Sn  Sn2  4  0.0000  0.0000  0.2500  1
  B  B3  8  0.1235  0.3765  0.5000  1
]