data_V2BPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   135.74
_cell_angle_beta   135.74
_cell_angle_gamma   64.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2BPd
_chemical_formula_sum   'V2 B1 Pd1'
_cell_volume   48.87
_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  V2  1  0.0  0.0  0.95  1.0
  V  V3  1  0.0  0.76  0.98  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.76  0.0  0.98  1.0

data_V2BPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   4.67
_cell_angle_alpha   112.13
_cell_angle_beta   112.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2BPd
_chemical_formula_sum   'V2 B1 Pd1'
_cell_volume   48.87
_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  0.22  0.98  0.22  1.0
  V  V1  1  0.95  0.95  0.95  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.98  0.22  0.22  1.0

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