data_Hf12Sn17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.67
_cell_length_b   9.67
_cell_length_c   9.67
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf12Sn17
_chemical_formula_sum   'Hf12 Sn17'
_cell_volume   695.48
_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
  Hf  Hf0  1  0.52  0.61  0.52  1.0
  Hf  Hf1  1  0.06  0.19  0.06  1.0
  Hf  Hf2  1  0.94  0.97  0.06  1.0
  Hf  Hf3  1  0.06  0.97  0.94  1.0
  Hf  Hf4  1  0.94  0.06  0.97  1.0
  Hf  Hf5  1  0.06  0.94  0.97  1.0
  Hf  Hf6  1  0.06  0.06  0.19  1.0
  Hf  Hf7  1  0.52  0.52  0.61  1.0
  Hf  Hf8  1  0.97  0.06  0.94  1.0
  Hf  Hf9  1  0.97  0.94  0.06  1.0
  Hf  Hf10  1  0.61  0.52  0.52  1.0
  Hf  Hf11  1  0.19  0.06  0.06  1.0
  Sn  Sn12  1  0.56  0.17  0.56  1.0
  Sn  Sn13  1  0.02  0.59  0.02  1.0
  Sn  Sn14  1  0.56  0.99  0.44  1.0
  Sn  Sn15  1  0.44  0.99  0.56  1.0
  Sn  Sn16  1  0.56  0.44  0.99  1.0
  Sn  Sn17  1  0.44  0.56  0.99  1.0
  Sn  Sn18  1  0.02  0.02  0.59  1.0
  Sn  Sn19  1  0.56  0.56  0.17  1.0
  Sn  Sn20  1  0.99  0.44  0.56  1.0
  Sn  Sn21  1  0.99  0.56  0.44  1.0
  Sn  Sn22  1  0.17  0.56  0.56  1.0
  Sn  Sn23  1  0.59  0.02  0.02  1.0
  Sn  Sn24  1  0.69  0.31  0.69  1.0
  Sn  Sn25  1  0.89  0.89  0.89  1.0
  Sn  Sn26  1  0.69  0.69  0.31  1.0
  Sn  Sn27  1  0.31  0.69  0.69  1.0
  Sn  Sn28  1  0.0  0.0  0.0  1.0

data_Hf12Sn17
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.79
_cell_length_b   15.79
_cell_length_c   9.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf12Sn17
_chemical_formula_sum   'Hf36 Sn51'
_cell_volume   2086.43
_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
  Hf  Hf0  18  0.07  0.02  0.99  1.0
  Hf  Hf1  9  0.06  0.03  0.55  1.0
  Hf  Hf2  9  0.08  0.04  0.11  1.0
  Sn  Sn3  18  0.11  0.34  0.33  1.0
  Sn  Sn4  9  0.05  0.52  0.54  1.0
  Sn  Sn5  9  0.07  0.54  0.1  1.0
  Sn  Sn6  9  0.08  0.54  0.23  1.0
  Sn  Sn7  3  0.0  0.0  0.0  1.0
  Sn  Sn8  3  0.0  0.0  0.89  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn