data_NbBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21
_cell_length_b   7.21
_cell_length_c   7.21
_cell_angle_alpha   92.92
_cell_angle_beta   92.92
_cell_angle_gamma   153.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBr4
_chemical_formula_sum   'Nb1 Br4'
_cell_volume   160.34
_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  Nb4  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.47  0.8  0.0  1.0
  Br  Br1  1  0.8  0.46  0.0  1.0
  Br  Br2  1  0.5  0.16  0.63  1.0
  Br  Br3  1  0.16  0.5  0.63  1.0

data_NbBr4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.25
_cell_length_b   14.04
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   103.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbBr4
_chemical_formula_sum   'Nb2 Br8'
_cell_volume   320.68
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Br  Br1  4  0.17  0.33  0.37  1.0
  Br  Br2  4  0.36  0.83  -0.0  1.0

Nb Br Br Br Br
Nb Br Br Br Br 0 0 + + o 0 1 - - o 0 1 o o o 0 2 - - o 0 2 o o o 1 4 o o - 1 2 - o o 1 2 o + o 1 1 + + o 2 3 o o - 2 2 + + o 3 3 + + o 3 4 o - o 3 4 + o o 4 4 + + o 