data_[Nb4B8Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  B  2.0400  0.8500  0.4100
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4448]
_cell_length_b [3.0507]
_cell_length_c [8.8330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NbB2Ru]
_chemical_formula_sum '[Nb4 B8 Ru4]'
_cell_volume [173.6700]
_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  4  0.1272  0.2500  0.8816  1.0
  B  B1  4  0.1570  0.2500  0.1637  1.0
  B  B2  4  0.2493  0.7500  0.0788  1.0
  Ru  Ru3  4  0.0091  0.7500  0.6259  1.0
]