data_Hf13Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.97
_cell_length_b   9.97
_cell_length_c   9.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf13Ni
_chemical_formula_sum   'Hf26 Ni2'
_cell_volume   701.32
_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  0.4  0.58  0.05  1.0
  Hf  Hf1  1  0.7  0.58  0.05  1.0
  Hf  Hf2  1  0.4  0.53  0.05  1.0
  Hf  Hf3  1  0.7  0.53  0.05  1.0
  Hf  Hf4  1  0.05  0.7  0.53  1.0
  Hf  Hf5  1  0.05  0.4  0.53  1.0
  Hf  Hf6  1  0.05  0.7  0.58  1.0
  Hf  Hf7  1  0.05  0.4  0.58  1.0
  Hf  Hf8  1  0.53  0.05  0.4  1.0
  Hf  Hf9  1  0.53  0.05  0.7  1.0
  Hf  Hf10  1  0.58  0.05  0.4  1.0
  Hf  Hf11  1  0.58  0.05  0.7  1.0
  Hf  Hf12  1  0.05  0.58  0.4  1.0
  Hf  Hf13  1  0.05  0.58  0.7  1.0
  Hf  Hf14  1  0.05  0.53  0.4  1.0
  Hf  Hf15  1  0.05  0.53  0.7  1.0
  Hf  Hf16  1  0.58  0.4  0.05  1.0
  Hf  Hf17  1  0.58  0.7  0.05  1.0
  Hf  Hf18  1  0.53  0.4  0.05  1.0
  Hf  Hf19  1  0.53  0.7  0.05  1.0
  Hf  Hf20  1  0.4  0.05  0.58  1.0
  Hf  Hf21  1  0.7  0.05  0.58  1.0
  Hf  Hf22  1  0.4  0.05  0.53  1.0
  Hf  Hf23  1  0.7  0.05  0.53  1.0
  Hf  Hf24  1  0.05  0.05  0.05  1.0
  Hf  Hf25  1  0.0  0.0  0.0  1.0
  Ni  Ni26  1  0.58  0.58  0.58  1.0
  Ni  Ni27  1  0.53  0.53  0.53  1.0

data_Hf13Ni
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.97
_cell_length_b   9.97
_cell_length_c   24.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf13Ni
_chemical_formula_sum   'Hf78 Ni6'
_cell_volume   2103.96
_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  '-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
  Hf  Hf0  18  0.04  0.43  0.91  1.0
  Hf  Hf1  18  0.06  0.47  0.89  1.0
  Hf  Hf2  18  0.1  0.37  0.32  1.0
  Hf  Hf3  18  0.13  0.39  0.34  1.0
  Hf  Hf4  3  0.0  0.0  0.0  1.0
  Hf  Hf5  3  0.0  0.0  0.95  1.0
  Ni  Ni6  3  0.0  0.0  0.42  1.0
  Ni  Ni7  3  0.0  0.0  0.47  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 Ni Ni