data_NaV2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   6.45
_cell_angle_alpha   153.03
_cell_angle_beta   144.63
_cell_angle_gamma   45.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaV2Cl
_chemical_formula_sum   'Na1 V2 Cl1'
_cell_volume   70.39
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.51  0.0  0.37  1.0
  V  V3  1  0.0  0.96  0.59  1.0
  Cl  Cl0  1  0.0  0.0  0.96  1.0

data_NaV2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   3.92
_cell_length_c   6.45
_cell_angle_alpha   107.69
_cell_angle_beta   103.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaV2Cl
_chemical_formula_sum   'Na1 V2 Cl1'
_cell_volume   70.39
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  V  V1  1  0.0  0.37  0.86  1.0
  V  V2  1  0.04  0.63  0.63  1.0
  Cl  Cl3  1  0.0  0.96  0.96  1.0

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