data_[V6B6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.3151]
_cell_length_b [2.4145]
_cell_length_c [6.0497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [VB]
_chemical_formula_sum '[V6 B6]'
_cell_volume [150.6772]
_cell_formula_units_Z [6]
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
[
  V  V0  4  0.1828  0.0296  0.3562  1
  V  V1  2  0.0000  0.8709  0.6390  1
  B  B2  4  0.1811  0.4637  0.6732  1
  B  B3  2  0.0000  0.5009  0.3043  1
]