data_Nb12Ni17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.15
_cell_length_b   8.15
_cell_length_c   8.15
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb12Ni17
_chemical_formula_sum   'Nb12 Ni17'
_cell_volume   416.65
_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
  Nb  Nb0  1  0.93  0.8  0.07  1.0
  Nb  Nb1  1  0.07  0.8  0.93  1.0
  Nb  Nb2  1  0.77  0.9  0.77  1.0
  Nb  Nb3  1  0.93  0.61  0.93  1.0
  Nb  Nb4  1  0.8  0.93  0.07  1.0
  Nb  Nb5  1  0.8  0.07  0.93  1.0
  Nb  Nb6  1  0.61  0.93  0.93  1.0
  Nb  Nb7  1  0.9  0.77  0.77  1.0
  Nb  Nb8  1  0.93  0.93  0.61  1.0
  Nb  Nb9  1  0.77  0.77  0.9  1.0
  Nb  Nb10  1  0.93  0.07  0.8  1.0
  Nb  Nb11  1  0.07  0.93  0.8  1.0
  Ni  Ni12  1  0.74  0.22  0.26  1.0
  Ni  Ni13  1  0.26  0.22  0.74  1.0
  Ni  Ni14  1  0.26  0.19  0.26  1.0
  Ni  Ni15  1  0.45  0.49  0.45  1.0
  Ni  Ni16  1  0.22  0.74  0.26  1.0
  Ni  Ni17  1  0.22  0.26  0.74  1.0
  Ni  Ni18  1  0.49  0.45  0.45  1.0
  Ni  Ni19  1  0.19  0.26  0.26  1.0
  Ni  Ni20  1  0.45  0.45  0.49  1.0
  Ni  Ni21  1  0.26  0.26  0.19  1.0
  Ni  Ni22  1  0.74  0.26  0.22  1.0
  Ni  Ni23  1  0.26  0.74  0.22  1.0
  Ni  Ni24  1  0.12  0.12  0.88  1.0
  Ni  Ni25  1  0.88  0.12  0.12  1.0
  Ni  Ni26  1  0.59  0.59  0.59  1.0
  Ni  Ni27  1  0.12  0.88  0.12  1.0
  Ni  Ni28  1  0.0  0.0  0.0  1.0

data_Nb12Ni17
_symmetry_space_group_name_H-M   R3m
_cell_length_a   13.31
_cell_length_b   13.31
_cell_length_c   8.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb12Ni17
_chemical_formula_sum   'Nb36 Ni51'
_cell_volume   1249.94
_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+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'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Nb  Nb0  18  0.14  0.0  0.93  1.0
  Nb  Nb1  9  0.09  0.04  0.82  1.0
  Nb  Nb2  9  0.11  0.89  0.82  1.0
  Ni  Ni3  18  0.0  0.48  0.74  1.0
  Ni  Ni4  9  0.02  0.05  0.24  1.0
  Ni  Ni5  9  0.03  0.01  0.46  1.0
  Ni  Ni6  9  0.08  0.16  0.04  1.0
  Ni  Ni7  3  0.0  0.0  0.0  1.0
  Ni  Ni8  3  0.0  0.0  0.59  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni