data_V6Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   101.41
_cell_angle_beta   101.41
_cell_angle_gamma   101.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V6Ni
_chemical_formula_sum   'V6 Ni1'
_cell_volume   93.11
_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  0.79  0.01  0.12  1.0
  V  V2  1  0.47  0.54  0.12  1.0
  V  V3  1  0.27  0.55  0.13  1.0
  V  V4  1  0.73  0.45  0.12  1.0
  V  V5  1  0.53  0.46  0.13  1.0
  V  V6  1  0.21  0.99  0.13  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0

data_V6Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   101.41
_cell_angle_beta   101.41
_cell_angle_gamma   101.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V6Ni
_chemical_formula_sum   'V6 Ni1'
_cell_volume   93.11
_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  0.21  0.99  0.13  1.0
  V  V1  1  0.27  0.55  0.13  1.0
  V  V2  1  0.47  0.54  0.12  1.0
  V  V3  1  0.53  0.46  0.13  1.0
  V  V4  1  0.73  0.45  0.12  1.0
  V  V5  1  0.79  0.01  0.12  1.0
  Ni  Ni6  1  0.0  0.0  0.0  1.0

V V V V V V Ni
V V V V V V Ni 0 6 + o o 1 4 o o o 1 2 o o o 3 4 o o o 5 6 o + o 