data_Na24Br5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.77
_cell_length_b   10.77
_cell_length_c   10.77
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na24Br5
_chemical_formula_sum   'Na24 Br5'
_cell_volume   961.73
_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
  Na  Na5  1  0.07  0.08  0.92  1.0
  Na  Na6  1  0.07  0.92  0.08  1.0
  Na  Na7  1  0.15  0.13  0.13  1.0
  Na  Na8  1  0.37  0.08  0.08  1.0
  Na  Na9  1  0.13  0.15  0.13  1.0
  Na  Na10  1  0.08  0.37  0.08  1.0
  Na  Na11  1  0.92  0.07  0.08  1.0
  Na  Na12  1  0.08  0.07  0.92  1.0
  Na  Na13  1  0.92  0.08  0.07  1.0
  Na  Na14  1  0.08  0.92  0.07  1.0
  Na  Na15  1  0.08  0.08  0.37  1.0
  Na  Na16  1  0.13  0.13  0.15  1.0
  Na  Na17  1  0.35  0.28  0.72  1.0
  Na  Na18  1  0.35  0.72  0.28  1.0
  Na  Na19  1  0.09  0.72  0.72  1.0
  Na  Na20  1  0.87  0.5  0.5  1.0
  Na  Na21  1  0.72  0.09  0.72  1.0
  Na  Na22  1  0.5  0.87  0.5  1.0
  Na  Na23  1  0.72  0.35  0.28  1.0
  Na  Na24  1  0.28  0.35  0.72  1.0
  Na  Na25  1  0.72  0.28  0.35  1.0
  Na  Na26  1  0.28  0.72  0.35  1.0
  Na  Na27  1  0.5  0.5  0.87  1.0
  Na  Na28  1  0.72  0.72  0.09  1.0
  Br  Br0  1  0.14  0.86  0.14  1.0
  Br  Br1  1  0.14  0.14  0.86  1.0
  Br  Br2  1  0.86  0.14  0.14  1.0
  Br  Br3  1  0.08  0.08  0.08  1.0
  Br  Br4  1  0.0  0.0  0.0  1.0

data_Na24Br5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   17.59
_cell_length_b   17.59
_cell_length_c   10.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na24Br5
_chemical_formula_sum   'Na72 Br15'
_cell_volume   2885.19
_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
  Na  Na0  18  0.05  0.11  0.02  1.0
  Na  Na1  18  0.16  0.4  0.12  1.0
  Na  Na2  9  0.01  0.0  0.14  1.0
  Na  Na3  9  0.19  0.09  0.18  1.0
  Na  Na4  9  0.21  0.42  0.29  1.0
  Na  Na5  9  0.21  0.79  0.51  1.0
  Br  Br6  9  0.09  0.19  0.05  1.0
  Br  Br7  3  0.0  0.0  0.0  1.0
  Br  Br8  3  0.0  0.0  0.08  1.0

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