data_Nb3V5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.24
_cell_length_c   6.24
_cell_angle_alpha   89.86
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3V5
_chemical_formula_sum   'Nb6 V10'
_cell_volume   243.56
_cell_formula_units_Z   2
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
  Nb  Nb0  1  0.12  0.0  0.79  1.0
  Nb  Nb1  1  0.12  0.15  0.61  1.0
  Nb  Nb2  1  0.53  0.0  0.21  1.0
  Nb  Nb3  1  0.71  0.0  0.21  1.0
  Nb  Nb4  1  0.12  0.85  0.61  1.0
  Nb  Nb5  1  0.0  0.0  0.48  1.0
  V  V6  1  0.0  0.0  0.77  1.0
  V  V7  1  0.0  0.13  0.66  1.0
  V  V8  1  0.51  0.79  0.42  1.0
  V  V9  1  0.74  0.79  0.42  1.0
  V  V10  1  0.0  0.87  0.66  1.0
  V  V11  1  0.12  0.0  0.46  1.0
  V  V12  1  0.51  0.0  0.64  1.0
  V  V13  1  0.74  0.0  0.64  1.0
  V  V14  1  0.51  0.21  0.42  1.0
  V  V15  1  0.74  0.21  0.42  1.0

data_Nb3V5
_symmetry_space_group_name_H-M   Pm
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Nb3V5
_chemical_formula_sum   'Nb6 V10'
_cell_volume   243.56
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Nb  Nb0  2  0.61  0.15  0.12  1.0
  Nb  Nb1  1  0.21  0.0  0.53  1.0
  Nb  Nb2  1  0.21  0.0  0.71  1.0
  Nb  Nb3  1  0.48  0.0  0.0  1.0
  Nb  Nb4  1  0.79  0.0  0.12  1.0
  V  V5  2  0.42  0.21  0.51  1.0
  V  V6  2  0.42  0.21  0.74  1.0
  V  V7  2  0.66  0.13  0.0  1.0
  V  V8  1  0.46  0.0  0.12  1.0
  V  V9  1  0.64  0.0  0.51  1.0
  V  V10  1  0.64  0.0  0.74  1.0
  V  V11  1  0.77  0.0  0.0  1.0

Nb Nb Nb Nb Nb Nb V V V V V V V V V V
Nb Nb Nb Nb Nb Nb V V V V V V V V V V 0 6 o o o 1 7 o o o 2 3 o o o 4 10 o o o 5 11 o o o 5 13 - o o 6 13 - o o 7 13 - o o 8 9 o o o 9 13 o + o 10 13 - + o 12 13 o o o 13 15 o o o 14 15 o o o 