data_[Nb4V6B12]
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 [Cmmm]
_cell_length_a [3.0505]
_cell_length_b [22.0822]
_cell_length_c [3.1554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Nb2(VB2)3]
_chemical_formula_sum '[Nb4 V6 B12]'
_cell_volume [212.5531]
_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  0.0000  0.1902  0.0000  1
  V  V1  4  0.0000  0.3897  0.5000  1
  V  V2  2  0.0000  0.0000  0.5000  1
  B  B3  4  0.0000  0.0803  0.0000  1
  B  B4  4  0.0000  0.2724  0.5000  1
  B  B5  4  0.0000  0.4609  0.0000  1
]