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 [Cm]
_cell_length_a [7.9226]
_cell_length_b [2.8716]
_cell_length_c [5.6408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [VCrB]
_chemical_formula_sum '[V4 Cr4 B4]'
_cell_volume [124.9851]
_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  2  0.3848  0.0000  0.2108  1
  V  V1  2  0.4555  0.0000  0.6955  1
  Cr  Cr2  2  0.0774  0.0000  0.0437  1
  Cr  Cr3  2  0.1817  0.5000  0.4439  1
  B  B4  2  0.1807  0.0000  0.7257  1
  B  B5  2  0.2764  0.5000  0.8692  1
]