data_Hf22Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.39
_cell_length_b   11.39
_cell_length_c   11.39
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf22Ni
_chemical_formula_sum   'Hf44 Ni2'
_cell_volume   1045.27
_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  0.9  0.04  0.07  1.0
  Hf  Hf1  1  0.9  0.07  0.04  1.0
  Hf  Hf2  1  0.21  0.07  0.07  1.0
  Hf  Hf3  1  0.21  0.04  0.04  1.0
  Hf  Hf4  1  0.07  0.21  0.07  1.0
  Hf  Hf5  1  0.04  0.21  0.04  1.0
  Hf  Hf6  1  0.07  0.9  0.04  1.0
  Hf  Hf7  1  0.04  0.9  0.07  1.0
  Hf  Hf8  1  0.07  0.04  0.9  1.0
  Hf  Hf9  1  0.04  0.07  0.9  1.0
  Hf  Hf10  1  0.04  0.04  0.21  1.0
  Hf  Hf11  1  0.07  0.07  0.21  1.0
  Hf  Hf12  1  0.18  0.01  0.1  1.0
  Hf  Hf13  1  0.18  0.1  0.01  1.0
  Hf  Hf14  1  0.93  0.01  0.01  1.0
  Hf  Hf15  1  0.93  0.1  0.1  1.0
  Hf  Hf16  1  0.01  0.01  0.93  1.0
  Hf  Hf17  1  0.1  0.1  0.93  1.0
  Hf  Hf18  1  0.01  0.1  0.18  1.0
  Hf  Hf19  1  0.1  0.01  0.18  1.0
  Hf  Hf20  1  0.01  0.18  0.1  1.0
  Hf  Hf21  1  0.1  0.18  0.01  1.0
  Hf  Hf22  1  0.1  0.93  0.1  1.0
  Hf  Hf23  1  0.01  0.93  0.01  1.0
  Hf  Hf24  1  0.08  0.83  0.08  1.0
  Hf  Hf25  1  0.08  0.34  0.08  1.0
  Hf  Hf26  1  0.08  0.08  0.34  1.0
  Hf  Hf27  1  0.08  0.08  0.83  1.0
  Hf  Hf28  1  0.34  0.08  0.08  1.0
  Hf  Hf29  1  0.83  0.08  0.08  1.0
  Hf  Hf30  1  0.06  0.06  0.31  1.0
  Hf  Hf31  1  0.06  0.06  0.8  1.0
  Hf  Hf32  1  0.06  0.8  0.06  1.0
  Hf  Hf33  1  0.06  0.31  0.06  1.0
  Hf  Hf34  1  0.8  0.06  0.06  1.0
  Hf  Hf35  1  0.31  0.06  0.06  1.0
  Hf  Hf36  1  0.04  0.01  0.04  1.0
  Hf  Hf37  1  0.04  0.04  0.01  1.0
  Hf  Hf38  1  0.01  0.04  0.04  1.0
  Hf  Hf39  1  0.01  0.01  0.01  1.0
  Hf  Hf40  1  0.04  0.07  0.04  1.0
  Hf  Hf41  1  0.04  0.04  0.07  1.0
  Hf  Hf42  1  0.07  0.04  0.04  1.0
  Hf  Hf43  1  0.07  0.07  0.07  1.0
  Ni  Ni44  1  0.03  0.03  0.03  1.0
  Ni  Ni45  1  0.0  0.0  0.0  1.0

data_Hf22Ni
_symmetry_space_group_name_H-M   R3m
_cell_length_a   11.39
_cell_length_b   11.39
_cell_length_c   27.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf22Ni
_chemical_formula_sum   'Hf132 Ni6'
_cell_volume   3135.8
_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  0.09  0.0  0.9  1.0
  Hf  Hf1  18  0.1  0.03  1.0  1.0
  Hf  Hf2  9  0.01  0.02  0.95  1.0
  Hf  Hf3  9  0.02  0.01  0.97  1.0
  Hf  Hf4  9  0.05  0.09  0.88  1.0
  Hf  Hf5  9  0.05  0.03  0.02  1.0
  Hf  Hf6  9  0.06  0.11  0.91  1.0
  Hf  Hf7  9  0.09  0.17  0.83  1.0
  Hf  Hf8  9  0.09  0.17  0.86  1.0
  Hf  Hf9  9  0.11  0.06  0.96  1.0
  Hf  Hf10  9  0.17  0.09  0.03  1.0
  Hf  Hf11  9  0.17  0.09  0.0  1.0
  Hf  Hf12  3  0.0  0.0  0.93  1.0
  Hf  Hf13  3  0.0  0.0  0.99  1.0
  Ni  Ni14  3  0.0  0.0  0.0  1.0
  Ni  Ni15  3  0.0  0.0  0.97  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 Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Ni Ni