data_Th2Br5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.0
_cell_length_b   10.0
_cell_length_c   10.0
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2Br5
_chemical_formula_sum   'Th6 Br15'
_cell_volume   768.94
_cell_formula_units_Z   3
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
  Th  Th0  1  0.0  0.0  0.82  1.0
  Th  Th1  1  0.0  0.72  0.0  1.0
  Th  Th2  1  0.72  0.0  0.0  1.0
  Th  Th3  1  0.0  0.0  0.72  1.0
  Th  Th4  1  0.0  0.82  0.0  1.0
  Th  Th5  1  0.82  0.0  0.0  1.0
  Br  Br6  1  0.15  0.77  0.85  1.0
  Br  Br7  1  0.77  0.15  0.85  1.0
  Br  Br8  1  0.92  0.92  0.0  1.0
  Br  Br9  1  0.92  0.0  0.92  1.0
  Br  Br10  1  0.77  0.85  0.15  1.0
  Br  Br11  1  0.15  0.85  0.77  1.0
  Br  Br12  1  0.85  0.77  0.15  1.0
  Br  Br13  1  0.0  0.92  0.92  1.0
  Br  Br14  1  0.85  0.15  0.77  1.0
  Br  Br15  1  0.85  0.77  0.85  1.0
  Br  Br16  1  0.77  0.85  0.85  1.0
  Br  Br17  1  0.85  0.85  0.77  1.0
  Br  Br18  1  0.0  0.0  0.77  1.0
  Br  Br19  1  0.0  0.77  0.0  1.0
  Br  Br20  1  0.77  0.0  0.0  1.0

data_Th2Br5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   16.32
_cell_length_b   16.32
_cell_length_c   10.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Th2Br5
_chemical_formula_sum   'Th18 Br45'
_cell_volume   2306.83
_cell_formula_units_Z   9
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
  Th  Th0  9  0.06  0.12  0.94  1.0
  Th  Th1  9  0.09  0.19  0.91  1.0
  Br  Br2  18  0.18  0.44  0.59  1.0
  Br  Br3  9  0.03  0.05  0.82  1.0
  Br  Br4  9  0.05  0.03  0.95  1.0
  Br  Br5  9  0.08  0.15  0.92  1.0

Th Th Th Th Th Th Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br
Th Th Th Th Th Th Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br 0 18 o o o 0 9 - o o 0 13 o - o 0 17 - - o 1 19 o o o 2 20 o o o 3 18 o o o 4 19 o o o 4 8 - o o 4 13 o o - 4 15 - o - 5 20 o o o 5 8 o - o 5 9 o o - 5 16 o - - 6 11 o o o 7 14 o o o 8 16 o o - 8 9 o + - 8 15 o o - 8 13 + o - 9 16 o - o 9 17 o - o 9 13 + - o 10 12 o o o 13 17 - o o 13 15 - o o 15 17 o o o 15 16 o o o 16 17 o o o 