data_Tl17Br12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.68
_cell_length_b   11.68
_cell_length_c   11.68
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl17Br12
_chemical_formula_sum   'Tl17 Br12'
_cell_volume   1226.08
_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  Tl12  1  0.78  0.25  0.78  1.0
  Tl  Tl13  1  0.97  0.51  0.97  1.0
  Tl  Tl14  1  0.78  0.23  0.22  1.0
  Tl  Tl15  1  0.22  0.23  0.78  1.0
  Tl  Tl16  1  0.78  0.22  0.23  1.0
  Tl  Tl17  1  0.22  0.78  0.23  1.0
  Tl  Tl18  1  0.97  0.97  0.51  1.0
  Tl  Tl19  1  0.78  0.78  0.25  1.0
  Tl  Tl20  1  0.23  0.22  0.78  1.0
  Tl  Tl21  1  0.23  0.78  0.22  1.0
  Tl  Tl22  1  0.25  0.78  0.78  1.0
  Tl  Tl23  1  0.51  0.97  0.97  1.0
  Tl  Tl24  1  0.69  0.31  0.69  1.0
  Tl  Tl25  1  0.05  0.05  0.05  1.0
  Tl  Tl26  1  0.69  0.69  0.31  1.0
  Tl  Tl27  1  0.31  0.69  0.69  1.0
  Tl  Tl28  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.13  0.37  0.13  1.0
  Br  Br1  1  0.61  0.11  0.61  1.0
  Br  Br2  1  0.39  0.37  0.61  1.0
  Br  Br3  1  0.61  0.37  0.39  1.0
  Br  Br4  1  0.39  0.61  0.37  1.0
  Br  Br5  1  0.61  0.39  0.37  1.0
  Br  Br6  1  0.61  0.61  0.11  1.0
  Br  Br7  1  0.13  0.13  0.37  1.0
  Br  Br8  1  0.37  0.61  0.39  1.0
  Br  Br9  1  0.37  0.39  0.61  1.0
  Br  Br10  1  0.37  0.13  0.13  1.0
  Br  Br11  1  0.11  0.61  0.61  1.0

data_Tl17Br12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   19.07
_cell_length_b   19.07
_cell_length_c   11.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl17Br12
_chemical_formula_sum   'Tl51 Br36'
_cell_volume   3678.23
_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  18  0.03  0.51  0.74  1.0
  Tl  Tl1  9  0.03  0.51  0.48  1.0
  Tl  Tl2  9  0.08  0.54  0.23  1.0
  Tl  Tl3  9  0.17  0.35  0.6  1.0
  Tl  Tl4  3  0.0  0.0  -0.0  1.0
  Tl  Tl5  3  0.0  0.0  0.05  1.0
  Br  Br6  18  0.15  0.07  0.46  1.0
  Br  Br7  9  0.0  0.5  0.11  1.0
  Br  Br8  9  0.16  0.08  0.21  1.0

Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Tl Br Br Br Br Br Br Br Br Br Br Br Br