data_NbV3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.4
_cell_length_b   8.4
_cell_length_c   8.4
_cell_angle_alpha   19.85
_cell_angle_beta   19.85
_cell_angle_gamma   19.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbV3
_chemical_formula_sum   'Nb1 V3'
_cell_volume   59.75
_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
  Nb  Nb0  1  0.0  0.0  0.34  1.0
  V  V1  1  0.0  0.0  0.35  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.34  1.0

data_NbV3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.01
_cell_length_b   2.9
_cell_length_c   8.4
_cell_angle_alpha   90.0
_cell_angle_beta   101.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbV3
_chemical_formula_sum   'Nb2 V6'
_cell_volume   119.49
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.66  1.0
  V  V1  2  0.0  0.0  0.0  1.0
  V  V2  2  0.0  0.0  0.65  1.0
  V  V3  2  0.0  0.0  0.66  1.0

Nb V V V 0 3 o o o 0 1 o o o 0 2 o o o 1 2 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 