data_[V3Cr3B8]
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 [Pmm2]
_cell_length_a [2.9664]
_cell_length_b [2.9874]
_cell_length_c [13.0817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [V3Cr3B8]
_chemical_formula_sum '[V3 Cr3 B8]'
_cell_volume [115.9254]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.8105  1.0
  V  V1  1  0.0000  0.5000  0.4989  1.0
  V  V2  1  0.5000  0.0000  0.0011  1.0
  Cr  Cr3  1  0.0000  0.0000  0.1867  1.0
  Cr  Cr4  1  0.5000  0.5000  0.3134  1.0
  Cr  Cr5  1  0.5000  0.5000  0.6882  1.0
  B  B6  1  0.0000  0.0000  0.3598  1.0
  B  B7  1  0.0000  0.0000  0.6369  1.0
  B  B8  1  0.0000  0.5000  0.0679  1.0
  B  B9  1  0.0000  0.5000  0.9349  1.0
  B  B10  1  0.5000  0.0000  0.4326  1.0
  B  B11  1  0.5000  0.0000  0.5656  1.0
  B  B12  1  0.5000  0.5000  0.1407  1.0
  B  B13  1  0.5000  0.5000  0.8627  1.0
]