data_Nb5Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5Cl
_chemical_formula_sum   'Nb5 Cl1'
_cell_volume   124.72
_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  0.73  0.58  0.0  1.0
  Nb  Nb2  1  0.0  0.16  0.0  1.0
  Nb  Nb3  1  0.63  0.37  0.41  1.0
  Nb  Nb4  1  0.37  0.37  0.41  1.0
  Nb  Nb5  1  0.73  0.0  0.41  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Nb5Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.82
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5Cl
_chemical_formula_sum   'Nb5 Cl1'
_cell_volume   124.72
_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  0.16  1.0
  Nb  Nb1  1  -0.0  0.73  0.58  1.0
  Nb  Nb2  1  0.41  0.37  0.37  1.0
  Nb  Nb3  1  0.41  0.63  0.37  1.0
  Nb  Nb4  1  0.41  0.73  0.0  1.0
  Cl  Cl5  1  0.0  0.0  0.0  1.0

Nb Nb Nb Nb Nb Cl
Nb Nb Nb Nb Nb Cl 0 2 o o o 0 5 + + o 1 5 o o o 1 4 - o o 2 3 o o o 2 4 o o o 4 5 + o o 