data_VFeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   3.64
_cell_angle_alpha   107.02
_cell_angle_beta   107.02
_cell_angle_gamma   35.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VFeB2
_chemical_formula_sum   'V1 Fe1 B2'
_cell_volume   34.81
_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  V3  1  0.25  0.0  0.79  1.0
  Fe  Fe2  1  0.27  0.0  0.48  1.0
  B  B0  1  0.31  0.0  0.04  1.0
  B  B1  1  0.31  0.0  0.89  1.0

data_VFeB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.55
_cell_length_b   3.64
_cell_length_c   4.14
_cell_angle_alpha   107.02
_cell_angle_beta   107.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VFeB2
_chemical_formula_sum   'V1 Fe1 B2'
_cell_volume   34.81
_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  0.0  0.79  0.25  1.0
  Fe  Fe1  1  0.0  0.48  0.27  1.0
  B  B2  1  0.0  0.04  0.31  1.0
  B  B3  1  0.0  0.89  0.31  1.0

V Fe B B
V Fe B B 0 3 o o o 0 1 o o o 2 3 o o - 