data_Ba17Cl12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.7
_cell_length_b   11.7
_cell_length_c   11.7
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba17Cl12
_chemical_formula_sum   'Ba17 Cl12'
_cell_volume   1233.88
_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
  Ba  Ba0  1  0.13  0.82  0.13  1.0
  Ba  Ba1  1  0.63  0.06  0.63  1.0
  Ba  Ba2  1  0.13  0.7  0.87  1.0
  Ba  Ba3  1  0.87  0.7  0.13  1.0
  Ba  Ba4  1  0.13  0.87  0.7  1.0
  Ba  Ba5  1  0.87  0.13  0.7  1.0
  Ba  Ba6  1  0.63  0.63  0.06  1.0
  Ba  Ba7  1  0.13  0.13  0.82  1.0
  Ba  Ba8  1  0.7  0.87  0.13  1.0
  Ba  Ba9  1  0.7  0.13  0.87  1.0
  Ba  Ba10  1  0.82  0.13  0.13  1.0
  Ba  Ba11  1  0.06  0.63  0.63  1.0
  Ba  Ba12  1  0.77  0.23  0.77  1.0
  Ba  Ba13  1  0.98  0.98  0.98  1.0
  Ba  Ba14  1  0.77  0.77  0.23  1.0
  Ba  Ba15  1  0.23  0.77  0.77  1.0
  Ba  Ba16  1  0.0  0.0  0.0  1.0
  Cl  Cl17  1  0.47  0.12  0.47  1.0
  Cl  Cl18  1  0.29  0.88  0.29  1.0
  Cl  Cl19  1  0.71  0.64  0.29  1.0
  Cl  Cl20  1  0.29  0.64  0.71  1.0
  Cl  Cl21  1  0.71  0.29  0.64  1.0
  Cl  Cl22  1  0.29  0.71  0.64  1.0
  Cl  Cl23  1  0.29  0.29  0.88  1.0
  Cl  Cl24  1  0.47  0.47  0.12  1.0
  Cl  Cl25  1  0.64  0.29  0.71  1.0
  Cl  Cl26  1  0.64  0.71  0.29  1.0
  Cl  Cl27  1  0.12  0.47  0.47  1.0
  Cl  Cl28  1  0.88  0.29  0.29  1.0

data_Ba17Cl12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   19.11
_cell_length_b   19.11
_cell_length_c   11.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba17Cl12
_chemical_formula_sum   'Ba51 Cl36'
_cell_volume   3701.65
_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
  Ba  Ba0  18  0.13  0.43  0.57  1.0
  Ba  Ba1  9  0.1  0.21  0.03  1.0
  Ba  Ba2  9  0.18  0.82  0.59  1.0
  Ba  Ba3  9  0.19  0.38  0.44  1.0
  Ba  Ba4  3  0.0  0.0  0.0  1.0
  Ba  Ba5  3  0.0  0.0  0.98  1.0
  Cl  Cl6  18  0.07  0.5  0.21  1.0
  Cl  Cl7  9  0.06  0.53  0.82  1.0
  Cl  Cl8  9  0.1  0.55  0.02  1.0

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