data_[Nb6V6B8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.2123]
_cell_length_b [8.4588]
_cell_length_c [8.4174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Nb3V3B4]
_chemical_formula_sum '[Nb6 V6 B8]'
_cell_volume [228.7201]
_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
[
  Nb  Nb0  4  0.5000  0.1812  0.4981  1
  Nb  Nb1  2  0.5000  0.0000  0.8216  1
  V  V2  4  0.0000  0.2462  0.2484  1
  V  V3  2  0.5000  0.0000  0.1792  1
  B  B4  4  0.0000  0.1059  0.0073  1
  B  B5  2  0.0000  0.0000  0.3841  1
  B  B6  2  0.0000  0.0000  0.6075  1
]