data_Nb3(BP3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   12.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3(BP3)2
_chemical_formula_sum   'Nb6 B4 P12'
_cell_volume   410.01
_cell_formula_units_Z   2
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  Nb4  1  0.06  0.64  0.14  1.0
  Nb  Nb5  1  0.12  0.68  0.14  1.0
  Nb  Nb6  1  0.89  0.0  0.14  1.0
  Nb  Nb7  1  0.88  0.68  0.43  1.0
  Nb  Nb8  1  0.94  0.64  0.43  1.0
  Nb  Nb9  1  0.25  0.0  0.43  1.0
  B  B0  1  0.07  0.77  0.29  1.0
  B  B1  1  0.0  0.54  0.0  1.0
  B  B2  1  0.07  0.77  0.0  1.0
  B  B3  1  0.0  0.54  0.29  1.0
  P  P10  1  0.0  0.0  0.81  1.0
  P  P11  1  0.0  0.0  0.1  1.0
  P  P12  1  0.0  0.0  0.47  1.0
  P  P13  1  0.0  0.0  0.76  1.0
  P  P14  1  0.07  0.77  0.52  1.0
  P  P15  1  0.0  0.54  0.81  1.0
  P  P16  1  0.0  0.54  0.77  1.0
  P  P17  1  0.07  0.77  0.06  1.0
  P  P18  1  0.07  0.77  0.81  1.0
  P  P19  1  0.0  0.54  0.52  1.0
  P  P20  1  0.0  0.54  0.06  1.0
  P  P21  1  0.07  0.77  0.77  1.0

data_Nb3(BP3)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   12.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3(BP3)2
_chemical_formula_sum   'Nb6 B4 P12'
_cell_volume   410.01
_cell_formula_units_Z   2
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  0.06  0.64  0.14  1.0
  Nb  Nb1  1  0.12  0.68  0.14  1.0
  Nb  Nb2  1  0.25  0.0  0.43  1.0
  Nb  Nb3  1  0.88  0.68  0.43  1.0
  Nb  Nb4  1  0.89  0.0  0.14  1.0
  Nb  Nb5  1  0.94  0.64  0.43  1.0
  B  B6  1  -0.0  0.54  0.0  1.0
  B  B7  1  -0.0  0.54  0.29  1.0
  B  B8  1  0.07  0.77  0.0  1.0
  B  B9  1  0.07  0.77  0.29  1.0
  P  P10  1  -0.0  0.54  0.06  1.0
  P  P11  1  -0.0  0.54  0.52  1.0
  P  P12  1  -0.0  0.54  0.77  1.0
  P  P13  1  -0.0  0.54  0.81  1.0
  P  P14  1  0.0  0.0  0.1  1.0
  P  P15  1  0.0  0.0  0.47  1.0
  P  P16  1  0.0  0.0  0.76  1.0
  P  P17  1  0.0  0.0  0.81  1.0
  P  P18  1  0.07  0.77  0.06  1.0
  P  P19  1  0.07  0.77  0.52  1.0
  P  P20  1  0.07  0.77  0.77  1.0
  P  P21  1  0.07  0.77  0.81  1.0

Nb Nb Nb Nb Nb Nb B B B B P P P P P P P P P P P P
Nb Nb Nb Nb Nb Nb B B B B P P P P P P P P P P P P 0 1 o o o 2 11 + o o 3 4 o o o 3 12 + + o 3 14 + o o 4 14 + o o 4 19 + o o 5 14 o - o 5 12 o o o 6 9 o o o 7 20 o o o 8 17 o o o 10 13 o o o 12 14 o - o 14 19 o o o 15 16 o o o 18 21 o o o 