data_Nb2BBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   141.64
_cell_angle_beta   116.34
_cell_angle_gamma   76.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BBr
_chemical_formula_sum   'Nb2 B1 Br1'
_cell_volume   65.71
_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  0.0  0.61  0.39  1.0
  Nb  Nb3  1  0.63  0.0  0.48  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.88  1.0

data_Nb2BBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   63.66
_cell_angle_beta   70.82
_cell_angle_gamma   70.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BBr
_chemical_formula_sum   'Nb2 B1 Br1'
_cell_volume   65.71
_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  0.37  0.48  1.0
  Nb  Nb1  1  0.61  -0.0  0.78  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.0  0.88  1.0

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