data_Sm17B12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.59
_cell_length_b   9.59
_cell_length_c   9.59
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm17B12
_chemical_formula_sum   'Sm17 B12'
_cell_volume   679.14
_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
  Sm  Sm12  1  0.3  0.97  0.97  1.0
  Sm  Sm13  1  0.76  0.57  0.57  1.0
  Sm  Sm14  1  0.78  0.03  0.97  1.0
  Sm  Sm15  1  0.78  0.97  0.03  1.0
  Sm  Sm16  1  0.03  0.78  0.97  1.0
  Sm  Sm17  1  0.97  0.78  0.03  1.0
  Sm  Sm18  1  0.57  0.76  0.57  1.0
  Sm  Sm19  1  0.97  0.3  0.97  1.0
  Sm  Sm20  1  0.03  0.97  0.78  1.0
  Sm  Sm21  1  0.97  0.03  0.78  1.0
  Sm  Sm22  1  0.97  0.97  0.3  1.0
  Sm  Sm23  1  0.57  0.57  0.76  1.0
  Sm  Sm24  1  0.44  0.56  0.56  1.0
  Sm  Sm25  1  0.98  0.98  0.98  1.0
  Sm  Sm26  1  0.56  0.44  0.56  1.0
  Sm  Sm27  1  0.56  0.56  0.44  1.0
  Sm  Sm28  1  0.0  0.0  0.0  1.0
  B  B0  1  0.82  0.38  0.38  1.0
  B  B1  1  0.36  0.16  0.16  1.0
  B  B2  1  0.72  0.16  0.84  1.0
  B  B3  1  0.72  0.84  0.16  1.0
  B  B4  1  0.16  0.72  0.84  1.0
  B  B5  1  0.84  0.72  0.16  1.0
  B  B6  1  0.16  0.36  0.16  1.0
  B  B7  1  0.38  0.82  0.38  1.0
  B  B8  1  0.16  0.84  0.72  1.0
  B  B9  1  0.84  0.16  0.72  1.0
  B  B10  1  0.38  0.38  0.82  1.0
  B  B11  1  0.16  0.16  0.36  1.0

data_Sm17B12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.66
_cell_length_b   15.66
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sm17B12
_chemical_formula_sum   'Sm51 B36'
_cell_volume   2037.41
_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
  Sm  Sm0  18  0.04  0.15  0.93  1.0
  Sm  Sm1  9  0.04  0.96  0.52  1.0
  Sm  Sm2  9  0.13  0.06  0.63  1.0
  Sm  Sm3  9  0.22  0.78  0.74  1.0
  Sm  Sm4  3  0.0  0.0  0.0  1.0
  Sm  Sm5  3  0.0  0.0  0.98  1.0
  B  B6  18  0.15  0.41  0.57  1.0
  B  B7  9  0.13  0.07  0.23  1.0
  B  B8  9  0.19  0.37  0.19  1.0

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