data_Nb2VCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   2.83
_cell_length_c   8.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2VCl
_chemical_formula_sum   'Nb2 V1 Cl1'
_cell_volume   64.96
_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  Nb1  1  0.41  0.41  0.95  1.0
  Nb  Nb2  1  0.0  0.0  0.18  1.0
  V  V3  1  0.41  0.41  0.38  1.0
  Cl  Cl0  1  0.0  0.0  0.78  1.0

data_Nb2VCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   8.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2VCl
_chemical_formula_sum   'Nb4 V2 Cl2'
_cell_volume   129.91
_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  0.18  1.0
  Nb  Nb1  2  0.41  0.0  0.95  1.0
  V  V2  2  0.41  0.0  0.38  1.0
  Cl  Cl3  2  0.0  0.0  0.78  1.0

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