data_Tl5Br24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.81
_cell_length_b   11.81
_cell_length_c   11.81
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl5Br24
_chemical_formula_sum   'Tl5 Br24'
_cell_volume   1267.95
_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
  Tl  Tl24  1  0.74  0.74  0.26  1.0
  Tl  Tl25  1  0.74  0.26  0.74  1.0
  Tl  Tl26  1  0.08  0.08  0.08  1.0
  Tl  Tl27  1  0.26  0.74  0.74  1.0
  Tl  Tl28  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.72  0.15  0.85  1.0
  Br  Br1  1  0.72  0.85  0.15  1.0
  Br  Br2  1  0.92  0.85  0.85  1.0
  Br  Br3  1  0.1  0.97  0.97  1.0
  Br  Br4  1  0.15  0.72  0.85  1.0
  Br  Br5  1  0.85  0.72  0.15  1.0
  Br  Br6  1  0.97  0.1  0.97  1.0
  Br  Br7  1  0.85  0.92  0.85  1.0
  Br  Br8  1  0.97  0.97  0.1  1.0
  Br  Br9  1  0.85  0.85  0.92  1.0
  Br  Br10  1  0.85  0.15  0.72  1.0
  Br  Br11  1  0.15  0.85  0.72  1.0
  Br  Br12  1  0.82  0.91  0.09  1.0
  Br  Br13  1  0.82  0.09  0.91  1.0
  Br  Br14  1  1.0  0.9  0.9  1.0
  Br  Br15  1  0.82  0.91  0.91  1.0
  Br  Br16  1  0.91  0.82  0.09  1.0
  Br  Br17  1  0.09  0.82  0.91  1.0
  Br  Br18  1  0.91  0.82  0.91  1.0
  Br  Br19  1  0.9  1.0  0.9  1.0
  Br  Br20  1  0.91  0.91  0.82  1.0
  Br  Br21  1  0.9  0.9  1.0  1.0
  Br  Br22  1  0.09  0.91  0.82  1.0
  Br  Br23  1  0.91  0.09  0.82  1.0

data_Tl5Br24
_symmetry_space_group_name_H-M   R3m
_cell_length_a   19.29
_cell_length_b   19.29
_cell_length_c   11.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl5Br24
_chemical_formula_sum   'Tl15 Br72'
_cell_volume   3803.85
_cell_formula_units_Z   3
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'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Tl  Tl0  9  0.01  0.51  0.25  1.0
  Tl  Tl1  3  0.0  0.0  0.0  1.0
  Tl  Tl2  3  0.0  0.0  0.08  1.0
  Br  Br3  18  0.15  0.43  0.57  1.0
  Br  Br4  18  0.15  0.03  0.94  1.0
  Br  Br5  9  0.03  0.97  0.88  1.0
  Br  Br6  9  0.04  0.02  0.87  1.0
  Br  Br7  9  0.06  0.03  0.94  1.0
  Br  Br8  9  0.09  0.04  0.01  1.0

Tl Tl Tl Tl Tl Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br
Tl Tl Tl Tl Tl Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br 0 6 o o o 0 10 o o o 1 15 o o o 1 5 o o o 2 4 o o o 3 9 o o o 3 16 o o o 5 18 o o o 6 17 o o o 7 25 o o o 7 23 o o o 7 19 o o o 8 19 - o o 8 22 o o o 8 27 o o o 9 22 o o o 10 21 o o o 11 24 o - o 11 18 o o o 11 28 o o o 12 20 o o o 12 25 o o o 12 24 o o o 13 26 o o - 13 17 o o o 13 21 o o o 14 20 o o o 14 23 o o o 14 26 o o o 15 28 o o o 16 27 o o o 17 26 o o - 17 21 o o o 18 24 o - o 18 28 o o o 19 22 + o o 19 27 + o o 21 26 o o - 22 27 o o o 24 28 o + o 