data_[Nb4V4B12]
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 [Cmcm]
_cell_length_a [3.2159]
_cell_length_b [18.8811]
_cell_length_c [3.0691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NbVB3]
_chemical_formula_sum '[Nb4 V4 B12]'
_cell_volume [186.3570]
_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  0.0000  0.0727  0.2500  1.0
  V  V1  4  0.0000  0.2055  0.7500  1.0
  B  B2  4  0.0000  0.3272  0.7500  1.0
  B  B3  4  0.0000  0.3777  0.2500  1.0
  B  B4  4  0.0000  0.4759  0.2500  1.0
]