data_NbP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   3.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbP2
_chemical_formula_sum   'Nb3 P6'
_cell_volume   139.39
_cell_formula_units_Z   3
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  0.01  0.67  1.0
  Nb  Nb1  1  0.47  0.0  0.67  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.89  0.0  0.67  1.0
  P  P4  1  0.05  0.64  0.67  1.0
  P  P5  1  0.52  0.37  0.67  1.0
  P  P6  1  0.29  0.0  0.0  1.0
  P  P7  1  0.85  0.72  0.0  1.0
  P  P8  1  0.32  0.29  0.0  1.0

data_NbP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   6.94
_cell_length_c   6.94
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbP2
_chemical_formula_sum   'Nb3 P6'
_cell_volume   139.39
_cell_formula_units_Z   3
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  0.0  1.0
  Nb  Nb1  1  0.67  0.0  0.01  1.0
  Nb  Nb2  1  0.67  0.47  0.0  1.0
  P  P3  1  -0.0  0.32  0.29  1.0
  P  P4  1  -0.0  0.85  0.72  1.0
  P  P5  1  -0.0  0.29  0.0  1.0
  P  P6  1  0.67  0.05  0.64  1.0
  P  P7  1  0.67  0.52  0.37  1.0
  P  P8  1  0.67  0.89  0.0  1.0

Nb Nb Nb P P P P P P
Nb Nb Nb P P P P P P 0 3 - o o 0 2 o o + 0 7 - - + 1 6 o o + 2 6 o o o 2 7 - - o 3 7 o - + 4 7 - o + 4 6 o + + 5 8 o o + 6 8 o o o 