data_Nb2PCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   2.88
_cell_angle_alpha   102.86
_cell_angle_beta   102.86
_cell_angle_gamma   104.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2PCl
_chemical_formula_sum   'Nb2 P1 Cl1'
_cell_volume   67.94
_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  0.57  0.02  0.0  1.0
  Nb  Nb2  1  0.57  0.98  0.0  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.13  0.0  0.0  1.0

data_Nb2PCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   104.42
_cell_angle_beta   102.86
_cell_angle_gamma   102.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2PCl
_chemical_formula_sum   'Nb2 P1 Cl1'
_cell_volume   67.94
_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  0.57  0.02  1.0
  Nb  Nb1  1  0.0  0.57  0.98  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.0  0.13  0.0  1.0

Nb Nb P Cl