data_NbPBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   3.66
_cell_angle_alpha   107.81
_cell_angle_beta   107.81
_cell_angle_gamma   113.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPBr2
_chemical_formula_sum   'Nb1 P1 Br2'
_cell_volume   81.44
_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  Nb2  1  0.97  0.0  0.0  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.47  0.75  0.52  1.0
  Br  Br1  1  0.47  0.25  0.52  1.0

data_NbPBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.96
_cell_length_c   5.39
_cell_angle_alpha   115.78
_cell_angle_beta   107.81
_cell_angle_gamma   94.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPBr2
_chemical_formula_sum   'Nb1 P1 Br2'
_cell_volume   81.44
_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  0.97  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.27  0.75  0.22  1.0
  Br  Br3  1  0.77  0.25  0.72  1.0

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