data_Mg12Tl17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.08
_cell_length_b   10.08
_cell_length_c   10.08
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg12Tl17
_chemical_formula_sum   'Mg12 Tl17'
_cell_volume   787.4
_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
  Mg  Mg0  1  0.7  0.53  0.7  1.0
  Mg  Mg1  1  0.12  0.35  0.12  1.0
  Mg  Mg2  1  0.88  0.29  0.12  1.0
  Mg  Mg3  1  0.12  0.29  0.88  1.0
  Mg  Mg4  1  0.88  0.12  0.29  1.0
  Mg  Mg5  1  0.12  0.88  0.29  1.0
  Mg  Mg6  1  0.12  0.12  0.35  1.0
  Mg  Mg7  1  0.7  0.7  0.53  1.0
  Mg  Mg8  1  0.29  0.12  0.88  1.0
  Mg  Mg9  1  0.29  0.88  0.12  1.0
  Mg  Mg10  1  0.53  0.7  0.7  1.0
  Mg  Mg11  1  0.35  0.12  0.12  1.0
  Tl  Tl12  1  0.62  0.43  0.62  1.0
  Tl  Tl13  1  0.19  0.61  0.19  1.0
  Tl  Tl14  1  0.62  0.2  0.38  1.0
  Tl  Tl15  1  0.38  0.2  0.62  1.0
  Tl  Tl16  1  0.62  0.38  0.2  1.0
  Tl  Tl17  1  0.38  0.62  0.2  1.0
  Tl  Tl18  1  0.19  0.19  0.61  1.0
  Tl  Tl19  1  0.62  0.62  0.43  1.0
  Tl  Tl20  1  0.2  0.38  0.62  1.0
  Tl  Tl21  1  0.2  0.62  0.38  1.0
  Tl  Tl22  1  0.43  0.62  0.62  1.0
  Tl  Tl23  1  0.61  0.19  0.19  1.0
  Tl  Tl24  1  0.9  0.1  0.9  1.0
  Tl  Tl25  1  0.92  0.92  0.92  1.0
  Tl  Tl26  1  0.9  0.9  0.1  1.0
  Tl  Tl27  1  0.1  0.9  0.9  1.0
  Tl  Tl28  1  0.0  0.0  0.0  1.0

data_Mg12Tl17
_symmetry_space_group_name_H-M   R3m
_cell_length_a   16.45
_cell_length_b   16.45
_cell_length_c   10.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg12Tl17
_chemical_formula_sum   'Mg36 Tl51'
_cell_volume   2362.21
_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
  Mg  Mg0  18  0.02  0.21  0.1  1.0
  Mg  Mg1  9  0.06  0.11  0.64  1.0
  Mg  Mg2  9  0.15  0.08  0.19  1.0
  Tl  Tl3  18  0.13  0.44  0.07  1.0
  Tl  Tl4  9  0.06  0.13  0.56  1.0
  Tl  Tl5  9  0.13  0.07  0.97  1.0
  Tl  Tl6  9  0.19  0.39  0.0  1.0
  Tl  Tl7  3  0.0  0.0  0.0  1.0
  Tl  Tl8  3  0.0  0.0  0.92  1.0

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