data_VCuB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.63
_cell_length_b   3.12
_cell_length_c   4.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCuB2
_chemical_formula_sum   'V1 Cu1 B2'
_cell_volume   38.2
_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  0.0  0.0  0.73  1.0
  Cu  Cu2  1  0.31  0.56  0.08  1.0
  B  B0  1  0.31  0.56  0.61  1.0
  B  B1  1  0.0  0.0  0.25  1.0

data_VCuB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.63
_cell_length_b   3.12
_cell_length_c   4.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCuB2
_chemical_formula_sum   'V1 Cu1 B2'
_cell_volume   38.2
_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  0.0  0.73  1.0
  Cu  Cu1  1  0.31  0.56  0.08  1.0
  B  B2  1  0.0  0.0  0.25  1.0
  B  B3  1  0.31  0.56  0.61  1.0

V Cu B B
V Cu B B 0 2 o - o 0 2 o o o 0 1 o - + 0 3 o o o 1 3 o o o 1 3 o + o 1 2 o o - 2 3 o + o 