data_Nb3SBr7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15
_cell_length_b   7.15
_cell_length_c   26.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3SBr7
_chemical_formula_sum   'Nb3 S1 Br7'
_cell_volume   1193.43
_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  0.36  0.36  0.17  1.0
  Nb  Nb1  1  0.96  0.36  0.17  1.0
  Nb  Nb2  1  0.96  0.95  0.17  1.0
  S  S3  1  0.09  0.22  0.11  1.0
  Br  Br4  1  0.75  0.05  0.23  1.0
  Br  Br5  1  0.26  0.05  0.23  1.0
  Br  Br6  1  0.26  0.56  0.23  1.0
  Br  Br7  1  0.1  0.72  0.12  1.0
  Br  Br8  1  0.59  0.22  0.12  1.0
  Br  Br9  1  0.59  0.72  0.12  1.0
  Br  Br10  1  0.76  0.56  0.22  1.0

Nb Nb Nb S Br Br Br Br Br Br Br 0 3 o o o 0 2 - - o 0 6 o o o 0 1 - o o 0 8 o o o 0 5 o o o 0 9 o o o 0 10 o o o 1 8 o o o 1 4 o o o 1 7 + o o 1 10 o o o 1 3 + o o 1 2 o - o 1 6 + o o 2 9 o o o 2 4 o + o 2 7 + o o 2 10 o o o 2 3 + + o 2 5 + + o 4 10 o - o 4 10 o o o 5 10 o o o 5 10 - - o 6 10 o o o 6 10 - o o 7 10 - o o 8 10 o o o 9 10 o o o 
data_Nb3SBr7
_symmetry_space_group_name_H-M   P3m1
_cell_length_a   7.15
_cell_length_b   7.15
_cell_length_c   26.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   156
_chemical_formula_structural   Nb3SBr7
_chemical_formula_sum   'Nb3 S1 Br7'
_cell_volume   1193.43
_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  0.27  0.14  0.17  1.0
  S  S1  1  0.0  0.0  0.11  1.0
  Br  Br2  3  0.0  0.5  0.12  1.0
  Br  Br3  3  0.17  0.34  0.23  1.0
  Br  Br4  1  0.67  0.33  0.22  1.0
