data_Hf13Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.88
_cell_length_b   9.88
_cell_length_c   9.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf13Sc
_chemical_formula_sum   'Hf26 Sc2'
_cell_volume   681.04
_cell_formula_units_Z   2
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  0.3  0.49  0.98  1.0
  Hf  Hf1  1  0.67  0.49  0.98  1.0
  Hf  Hf2  1  0.3  0.47  0.98  1.0
  Hf  Hf3  1  0.67  0.47  0.98  1.0
  Hf  Hf4  1  0.98  0.67  0.47  1.0
  Hf  Hf5  1  0.98  0.3  0.47  1.0
  Hf  Hf6  1  0.98  0.67  0.49  1.0
  Hf  Hf7  1  0.98  0.3  0.49  1.0
  Hf  Hf8  1  0.47  0.98  0.3  1.0
  Hf  Hf9  1  0.47  0.98  0.67  1.0
  Hf  Hf10  1  0.49  0.98  0.3  1.0
  Hf  Hf11  1  0.49  0.98  0.67  1.0
  Hf  Hf12  1  0.98  0.46  0.3  1.0
  Hf  Hf13  1  0.98  0.46  0.67  1.0
  Hf  Hf14  1  0.98  0.51  0.3  1.0
  Hf  Hf15  1  0.98  0.51  0.67  1.0
  Hf  Hf16  1  0.46  0.3  0.98  1.0
  Hf  Hf17  1  0.46  0.67  0.98  1.0
  Hf  Hf18  1  0.51  0.3  0.98  1.0
  Hf  Hf19  1  0.51  0.67  0.98  1.0
  Hf  Hf20  1  0.3  0.98  0.46  1.0
  Hf  Hf21  1  0.67  0.98  0.46  1.0
  Hf  Hf22  1  0.3  0.98  0.51  1.0
  Hf  Hf23  1  0.67  0.98  0.51  1.0
  Hf  Hf24  1  0.98  0.98  0.98  1.0
  Hf  Hf25  1  0.0  0.0  0.0  1.0
  Sc  Sc26  1  0.47  0.47  0.47  1.0
  Sc  Sc27  1  0.49  0.49  0.49  1.0

data_Hf13Sc
_symmetry_space_group_name_H-M   R3
_cell_length_a   9.88
_cell_length_b   9.88
_cell_length_c   24.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Hf13Sc
_chemical_formula_sum   'Hf78 Sc6'
_cell_volume   2043.12
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  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'
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  9  0.04  0.28  0.3  1.0
  Hf  Hf1  9  0.04  0.77  0.29  1.0
  Hf  Hf2  9  0.05  0.78  0.29  1.0
  Hf  Hf3  9  0.05  0.26  0.28  1.0
  Hf  Hf4  9  0.09  0.7  0.4  1.0
  Hf  Hf5  9  0.1  0.39  0.41  1.0
  Hf  Hf6  9  0.11  0.4  0.41  1.0
  Hf  Hf7  9  0.12  0.72  0.42  1.0
  Hf  Hf8  3  0.0  0.0  0.0  1.0
  Hf  Hf9  3  0.0  0.0  0.02  1.0
  Sc  Sc10  3  0.0  0.0  0.51  1.0
  Sc  Sc11  3  0.0  0.0  0.53  1.0

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