data_VZn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   132.47
_cell_angle_beta   132.47
_cell_angle_gamma   69.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VZn2B
_chemical_formula_sum   'V1 Zn2 B1'
_cell_volume   49.17
_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  0.82  0.0  0.86  1.0
  Zn  Zn2  1  0.0  0.0  0.71  1.0
  Zn  Zn3  1  0.0  0.82  0.86  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_VZn2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   4.52
_cell_angle_alpha   113.76
_cell_angle_beta   113.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VZn2B
_chemical_formula_sum   'V1 Zn2 B1'
_cell_volume   49.17
_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  0.86  0.04  0.04  1.0
  Zn  Zn1  1  0.04  0.86  0.04  1.0
  Zn  Zn2  1  0.71  0.71  0.71  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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