data_Sc6Al16Ni7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56
_cell_length_b   8.56
_cell_length_c   8.56
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc6Al16Ni7
_chemical_formula_sum   'Sc6 Al16 Ni7'
_cell_volume   443.99
_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
  Sc  Sc23  1  0.69  0.06  0.06  1.0
  Sc  Sc24  1  0.42  0.06  0.06  1.0
  Sc  Sc25  1  0.06  0.42  0.06  1.0
  Sc  Sc26  1  0.06  0.69  0.06  1.0
  Sc  Sc27  1  0.06  0.06  0.42  1.0
  Sc  Sc28  1  0.06  0.06  0.69  1.0
  Al  Al0  1  0.44  0.61  0.61  1.0
  Al  Al1  1  0.61  0.44  0.61  1.0
  Al  Al2  1  0.61  0.61  0.44  1.0
  Al  Al3  1  0.44  0.44  0.44  1.0
  Al  Al4  1  0.5  0.67  0.5  1.0
  Al  Al5  1  0.67  0.5  0.5  1.0
  Al  Al6  1  0.5  0.5  0.67  1.0
  Al  Al7  1  0.67  0.67  0.67  1.0
  Al  Al8  1  0.05  0.06  0.06  1.0
  Al  Al9  1  0.06  0.05  0.06  1.0
  Al  Al10  1  0.06  0.06  0.05  1.0
  Al  Al11  1  0.05  0.05  0.05  1.0
  Al  Al12  1  0.05  0.06  0.05  1.0
  Al  Al13  1  0.06  0.05  0.05  1.0
  Al  Al14  1  0.05  0.05  0.06  1.0
  Al  Al15  1  0.06  0.06  0.06  1.0
  Ni  Ni16  1  0.0  0.0  0.0  1.0
  Ni  Ni17  1  0.0  0.03  0.03  1.0
  Ni  Ni18  1  0.06  0.03  0.03  1.0
  Ni  Ni19  1  0.03  0.06  0.03  1.0
  Ni  Ni20  1  0.03  0.0  0.03  1.0
  Ni  Ni21  1  0.03  0.03  0.06  1.0
  Ni  Ni22  1  0.03  0.03  0.0  1.0

data_Sc6Al16Ni7
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.56
_cell_length_b   8.56
_cell_length_c   20.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc6Al16Ni7
_chemical_formula_sum   'Sc18 Al48 Ni21'
_cell_volume   1331.97
_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+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Sc  Sc0  9  0.09  0.54  0.49  1.0
  Sc  Sc1  9  0.21  0.42  0.73  1.0
  Al  Al2  9  0.01  0.01  0.95  1.0
  Al  Al3  9  0.01  0.01  0.94  1.0
  Al  Al4  9  0.06  0.11  0.45  1.0
  Al  Al5  9  0.11  0.06  0.44  1.0
  Al  Al6  3  0.0  0.0  0.33  1.0
  Al  Al7  3  0.0  0.0  0.56  1.0
  Al  Al8  3  0.0  0.0  0.94  1.0
  Al  Al9  3  0.0  0.0  0.95  1.0
  Ni  Ni10  9  0.01  0.02  0.96  1.0
  Ni  Ni11  9  0.02  0.01  0.98  1.0
  Ni  Ni12  3  0.0  0.0  0.0  1.0

Sc Sc Sc Sc Sc Sc Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Ni Ni Ni Ni Ni Ni Ni