data_CuNi22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.03
_cell_length_b   9.03
_cell_length_c   9.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi22
_chemical_formula_sum   'Cu2 Ni44'
_cell_volume   520.88
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.19  0.19  0.19  1.0
  Ni  Ni2  1  0.56  0.52  0.22  1.0
  Ni  Ni3  1  0.22  0.52  0.56  1.0
  Ni  Ni4  1  0.22  0.25  0.22  1.0
  Ni  Ni5  1  0.56  0.25  0.56  1.0
  Ni  Ni6  1  0.52  0.56  0.22  1.0
  Ni  Ni7  1  0.52  0.22  0.56  1.0
  Ni  Ni8  1  0.25  0.56  0.56  1.0
  Ni  Ni9  1  0.25  0.22  0.22  1.0
  Ni  Ni10  1  0.56  0.56  0.25  1.0
  Ni  Ni11  1  0.22  0.22  0.25  1.0
  Ni  Ni12  1  0.56  0.22  0.52  1.0
  Ni  Ni13  1  0.22  0.56  0.52  1.0
  Ni  Ni14  1  0.75  0.06  0.02  1.0
  Ni  Ni15  1  0.02  0.06  0.75  1.0
  Ni  Ni16  1  0.75  0.72  0.75  1.0
  Ni  Ni17  1  0.02  0.72  0.02  1.0
  Ni  Ni18  1  0.75  0.02  0.06  1.0
  Ni  Ni19  1  0.02  0.75  0.06  1.0
  Ni  Ni20  1  0.02  0.02  0.72  1.0
  Ni  Ni21  1  0.75  0.75  0.72  1.0
  Ni  Ni22  1  0.72  0.02  0.02  1.0
  Ni  Ni23  1  0.72  0.75  0.75  1.0
  Ni  Ni24  1  0.06  0.75  0.02  1.0
  Ni  Ni25  1  0.06  0.02  0.75  1.0
  Ni  Ni26  1  0.64  0.39  0.39  1.0
  Ni  Ni27  1  0.13  0.39  0.39  1.0
  Ni  Ni28  1  0.39  0.39  0.13  1.0
  Ni  Ni29  1  0.39  0.39  0.64  1.0
  Ni  Ni30  1  0.39  0.64  0.39  1.0
  Ni  Ni31  1  0.39  0.13  0.39  1.0
  Ni  Ni32  1  0.58  0.58  0.33  1.0
  Ni  Ni33  1  0.58  0.58  0.83  1.0
  Ni  Ni34  1  0.83  0.58  0.58  1.0
  Ni  Ni35  1  0.33  0.58  0.58  1.0
  Ni  Ni36  1  0.58  0.33  0.58  1.0
  Ni  Ni37  1  0.58  0.83  0.58  1.0
  Ni  Ni38  1  0.79  0.79  0.6  1.0
  Ni  Ni39  1  0.6  0.79  0.79  1.0
  Ni  Ni40  1  0.6  0.6  0.6  1.0
  Ni  Ni41  1  0.79  0.6  0.79  1.0
  Ni  Ni42  1  0.79  0.79  0.98  1.0
  Ni  Ni43  1  0.98  0.79  0.79  1.0
  Ni  Ni44  1  0.98  0.98  0.98  1.0
  Ni  Ni45  1  0.79  0.98  0.79  1.0

data_CuNi22
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.03
_cell_length_b   9.03
_cell_length_c   22.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CuNi22
_chemical_formula_sum   'Cu6 Ni132'
_cell_volume   1562.65
_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
  Cu  Cu0  3  0.0  0.0  0.0  1.0
  Cu  Cu1  3  0.0  0.0  0.81  1.0
  Ni  Ni2  18  0.19  0.08  0.06  1.0
  Ni  Ni3  18  0.21  0.45  0.24  1.0
  Ni  Ni4  9  0.01  0.02  0.77  1.0
  Ni  Ni5  9  0.02  0.01  0.26  1.0
  Ni  Ni6  9  0.06  0.13  0.15  1.0
  Ni  Ni7  9  0.08  0.17  0.34  1.0
  Ni  Ni8  9  0.08  0.17  0.53  1.0
  Ni  Ni9  9  0.13  0.06  0.27  1.0
  Ni  Ni10  9  0.17  0.08  0.7  1.0
  Ni  Ni11  9  0.17  0.08  0.5  1.0
  Ni  Ni12  9  0.2  0.1  0.08  1.0
  Ni  Ni13  9  0.2  0.1  0.55  1.0
  Ni  Ni14  3  0.0  0.0  0.02  1.0
  Ni  Ni15  3  0.0  0.0  0.4  1.0

Cu Cu Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni