data_Nb2Tl5S4Br9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.29
_cell_length_b   10.29
_cell_length_c   10.29
_cell_angle_alpha   138.03
_cell_angle_beta   119.74
_cell_angle_gamma   76.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Tl5S4Br9
_chemical_formula_sum   'Nb2 Tl5 S4 Br9'
_cell_volume   617.49
_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  Nb9  1  0.0  0.0  0.56  1.0
  Nb  Nb10  1  0.0  0.0  0.65  1.0
  Tl  Tl15  1  0.69  0.0  0.0  1.0
  Tl  Tl16  1  0.0  0.09  0.67  1.0
  Tl  Tl17  1  0.0  0.25  0.67  1.0
  Tl  Tl18  1  0.69  0.92  0.43  1.0
  Tl  Tl19  1  0.69  0.08  0.43  1.0
  S  S11  1  0.9  0.18  0.0  1.0
  S  S12  1  0.79  0.01  0.1  1.0
  S  S13  1  0.9  0.16  0.0  1.0
  S  S14  1  0.79  0.99  0.1  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.71  0.28  1.0
  Br  Br2  1  0.69  0.46  0.18  1.0
  Br  Br3  1  0.87  0.17  0.46  1.0
  Br  Br4  1  0.82  0.0  0.56  1.0
  Br  Br5  1  0.87  0.17  0.54  1.0
  Br  Br6  1  0.82  0.0  0.64  1.0
  Br  Br7  1  0.0  0.71  0.93  1.0
  Br  Br8  1  0.69  0.46  0.82  1.0

data_Nb2Tl5S4Br9
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.37
_cell_length_b   10.29
_cell_length_c   10.29
_cell_angle_alpha   60.26
_cell_angle_beta   69.02
_cell_angle_gamma   69.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Tl5S4Br9
_chemical_formula_sum   'Nb2 Tl5 S4 Br9'
_cell_volume   617.49
_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  0.56  -0.0  0.44  1.0
  Nb  Nb1  1  0.65  -0.0  0.35  1.0
  Tl  Tl2  1  0.31  0.69  -0.0  1.0
  Tl  Tl3  1  0.67  -0.0  0.58  1.0
  Tl  Tl4  1  0.67  -0.0  0.41  1.0
  Tl  Tl5  1  0.75  0.69  0.65  1.0
  Tl  Tl6  1  0.75  0.69  0.49  1.0
  S  S7  1  0.1  0.9  0.16  1.0
  S  S8  1  0.1  0.9  0.18  1.0
  S  S9  1  0.32  0.79  0.89  1.0
  S  S10  1  0.32  0.79  0.91  1.0
  Br  Br11  1  0.0  0.0  0.0  1.0
  Br  Br12  1  0.14  0.69  0.63  1.0
  Br  Br13  1  0.28  -0.0  0.43  1.0
  Br  Br14  1  0.49  0.69  0.28  1.0
  Br  Br15  1  0.59  0.87  0.71  1.0
  Br  Br16  1  0.68  0.87  0.63  1.0
  Br  Br17  1  0.74  0.82  0.44  1.0
  Br  Br18  1  0.82  0.82  0.36  1.0
  Br  Br19  1  0.93  -0.0  0.78  1.0

Nb Nb Tl Tl Tl Tl Tl S S S S Br Br Br Br Br Br Br Br Br
Nb Nb Tl Tl Tl Tl Tl S S S S Br Br Br Br Br Br Br Br Br 0 3 o o o 0 1 o o o 0 12 o - o 1 3 o o o 1 12 o - o 2 10 o - o 2 8 o o o 2 13 o o o 4 16 - o o 4 19 - o o 5 15 o + o 5 6 o + o 5 13 o o o 5 19 o + o 6 15 o o o 6 16 o o o 6 19 o o o 7 9 o o o 7 11 + o o 7 13 o o o 8 10 o - o 9 11 + o o 9 13 o o o 10 18 + o - 10 19 o o - 11 18 o - - 12 13 - o o 12 19 - o - 13 17 o + o 13 15 o + o 13 19 o o - 14 16 o o o 14 19 o o o 15 17 o o o 15 19 o o o 16 19 o o o 17 19 o o o 18 19 - o o 