data_[V4Cr4B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  Cr  1.6600  1.4000  0.9400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7395]
_cell_length_b [2.9680]
_cell_length_c [6.9843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [VCrB]
_chemical_formula_sum '[V4 Cr4 B4]'
_cell_volume [118.9754]
_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
[
  V  V0  4  0.0368  0.2500  0.8308  1
  Cr  Cr1  4  0.1392  0.2500  0.4411  1
  B  B2  4  0.2431  0.7500  0.6424  1
]