data_V2ZnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   136.39
_cell_angle_beta   136.39
_cell_angle_gamma   63.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2ZnB
_chemical_formula_sum   'V2 Zn1 B1'
_cell_volume   47.1
_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  V1  1  0.73  0.0  0.98  1.0
  V  V2  1  0.0  0.0  0.95  1.0
  Zn  Zn3  1  0.0  0.73  0.98  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_V2ZnB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   4.65
_cell_angle_alpha   111.81
_cell_angle_beta   111.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2ZnB
_chemical_formula_sum   'V2 Zn1 B1'
_cell_volume   47.1
_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  0.95  0.95  0.95  1.0
  V  V1  1  0.98  0.25  0.25  1.0
  Zn  Zn2  1  0.25  0.98  0.25  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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