data_Nb3Br8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.13
_cell_length_b   7.13
_cell_length_c   23.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Br8
_chemical_formula_sum   'Nb3 Br8'
_cell_volume   1044.5
_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  0.47  0.94  0.93  1.0
  Nb  Nb1  1  0.06  0.53  0.93  1.0
  Nb  Nb8  1  0.47  0.53  0.93  1.0
  Br  Br2  1  0.33  0.67  0.84  1.0
  Br  Br3  1  0.67  0.33  0.99  1.0
  Br  Br4  1  0.84  0.67  0.86  1.0
  Br  Br5  1  0.67  0.83  0.0  1.0
  Br  Br6  1  0.17  0.33  0.0  1.0
  Br  Br7  1  0.33  0.16  0.86  1.0
  Br  Br9  1  0.84  0.16  0.86  1.0
  Br  Br10  1  0.17  0.83  0.0  1.0

Nb Nb Nb Br Br Br Br Br Br Br Br 0 3 o o o 0 1 o o o 0 10 o o + 0 8 o + o 0 6 o o + 0 2 o o o 0 9 o + o 0 4 o + o 1 9 - o o 1 4 - o o 1 5 - o o 1 10 o o + 1 7 o o + 1 3 o o o 1 2 o o o 2 7 o o + 2 3 o o o 2 8 o o o 2 4 o o o 2 5 o o o 2 6 o o + 4 8 o o o 4 10 o - + 4 10 + o + 4 7 o o + 4 7 + o + 4 6 o o + 4 6 o - + 4 9 o o o 4 5 o o o 
data_Nb3Br8
_symmetry_space_group_name_H-M   P3m1
_cell_length_a   7.13
_cell_length_b   7.13
_cell_length_c   23.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   156
_chemical_formula_structural   Nb3Br8
_chemical_formula_sum   'Nb3 Br8'
_cell_volume   1044.49
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, 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  3  0.14  0.27  0.93  1.0
  Br  Br1  3  0.33  0.17  0.0  1.0
  Br  Br2  3  0.5  0.01  0.86  1.0
  Br  Br3  1  0.0  0.0  0.84  1.0
  Br  Br4  1  0.33  0.67  0.99  1.0
