data_Sn17B12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.62
_cell_length_b   9.62
_cell_length_c   9.62
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn17B12
_chemical_formula_sum   'Sn17 B12'
_cell_volume   686.27
_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
  Sn  Sn12  1  0.12  0.03  0.12  1.0
  Sn  Sn13  1  0.44  0.48  0.44  1.0
  Sn  Sn14  1  0.12  0.08  0.88  1.0
  Sn  Sn15  1  0.88  0.08  0.12  1.0
  Sn  Sn16  1  0.12  0.88  0.08  1.0
  Sn  Sn17  1  0.88  0.12  0.08  1.0
  Sn  Sn18  1  0.44  0.44  0.48  1.0
  Sn  Sn19  1  0.12  0.12  0.03  1.0
  Sn  Sn20  1  0.08  0.88  0.12  1.0
  Sn  Sn21  1  0.08  0.12  0.88  1.0
  Sn  Sn22  1  0.03  0.12  0.12  1.0
  Sn  Sn23  1  0.48  0.44  0.44  1.0
  Sn  Sn24  1  0.64  0.36  0.64  1.0
  Sn  Sn25  1  0.92  0.92  0.92  1.0
  Sn  Sn26  1  0.64  0.64  0.36  1.0
  Sn  Sn27  1  0.36  0.64  0.64  1.0
  Sn  Sn28  1  0.0  0.0  0.0  1.0
  B  B0  1  0.2  0.97  0.2  1.0
  B  B1  1  0.36  0.53  0.36  1.0
  B  B2  1  0.64  0.58  0.36  1.0
  B  B3  1  0.36  0.58  0.64  1.0
  B  B4  1  0.64  0.36  0.58  1.0
  B  B5  1  0.36  0.64  0.58  1.0
  B  B6  1  0.36  0.36  0.53  1.0
  B  B7  1  0.2  0.2  0.97  1.0
  B  B8  1  0.58  0.36  0.64  1.0
  B  B9  1  0.58  0.64  0.36  1.0
  B  B10  1  0.97  0.2  0.2  1.0
  B  B11  1  0.53  0.36  0.36  1.0

data_Sn17B12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.72
_cell_length_b   15.72
_cell_length_c   9.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sn17B12
_chemical_formula_sum   'Sn51 B36'
_cell_volume   2058.81
_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
  Sn  Sn0  18  0.05  0.14  0.03  1.0
  Sn  Sn1  9  0.03  0.01  0.45  1.0
  Sn  Sn2  9  0.03  0.06  0.09  1.0
  Sn  Sn3  9  0.09  0.91  0.55  1.0
  Sn  Sn4  3  0.0  0.0  0.0  1.0
  Sn  Sn5  3  0.0  0.0  0.92  1.0
  B  B6  18  0.06  0.17  0.53  1.0
  B  B7  9  0.07  0.15  0.12  1.0
  B  B8  9  0.11  0.06  0.42  1.0

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