data_Nb2PBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.88
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   91.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2PBr
_chemical_formula_sum   'Nb2 P1 Br1'
_cell_volume   86.4
_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  0.34  0.94  0.32  1.0
  Nb  Nb2  1  0.02  0.94  0.01  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.68  0.0  0.17  1.0

data_Nb2PBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   3.88
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   91.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2PBr
_chemical_formula_sum   'Nb2 P1 Br1'
_cell_volume   86.4
_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  0.02  0.94  0.01  1.0
  Nb  Nb1  1  0.34  0.94  0.32  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.68  0.0  0.17  1.0

Nb Nb P Br
Nb Nb P Br 0 3 o + o 1 2 o + o 1 3 - + o 2 3 - o o 