data_NbPt22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.23
_cell_length_b   10.23
_cell_length_c   10.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPt22
_chemical_formula_sum   'Nb2 Pt44'
_cell_volume   756.89
_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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.62  0.62  0.62  1.0
  Pt  Pt2  1  0.31  0.81  0.15  1.0
  Pt  Pt3  1  0.15  0.81  0.31  1.0
  Pt  Pt4  1  0.15  0.66  0.15  1.0
  Pt  Pt5  1  0.31  0.66  0.31  1.0
  Pt  Pt6  1  0.81  0.31  0.15  1.0
  Pt  Pt7  1  0.81  0.15  0.31  1.0
  Pt  Pt8  1  0.66  0.31  0.31  1.0
  Pt  Pt9  1  0.66  0.15  0.15  1.0
  Pt  Pt10  1  0.31  0.31  0.66  1.0
  Pt  Pt11  1  0.15  0.15  0.66  1.0
  Pt  Pt12  1  0.31  0.15  0.81  1.0
  Pt  Pt13  1  0.15  0.31  0.81  1.0
  Pt  Pt14  1  0.93  0.04  0.54  1.0
  Pt  Pt15  1  0.54  0.04  0.93  1.0
  Pt  Pt16  1  0.93  0.43  0.93  1.0
  Pt  Pt17  1  0.54  0.43  0.54  1.0
  Pt  Pt18  1  0.93  0.54  0.04  1.0
  Pt  Pt19  1  0.54  0.93  0.04  1.0
  Pt  Pt20  1  0.54  0.54  0.43  1.0
  Pt  Pt21  1  0.93  0.93  0.43  1.0
  Pt  Pt22  1  0.43  0.54  0.54  1.0
  Pt  Pt23  1  0.43  0.93  0.93  1.0
  Pt  Pt24  1  0.04  0.93  0.54  1.0
  Pt  Pt25  1  0.04  0.54  0.93  1.0
  Pt  Pt26  1  0.2  0.23  0.23  1.0
  Pt  Pt27  1  0.27  0.23  0.23  1.0
  Pt  Pt28  1  0.23  0.23  0.27  1.0
  Pt  Pt29  1  0.23  0.23  0.2  1.0
  Pt  Pt30  1  0.23  0.2  0.23  1.0
  Pt  Pt31  1  0.23  0.27  0.23  1.0
  Pt  Pt32  1  0.85  0.85  0.89  1.0
  Pt  Pt33  1  0.85  0.85  0.81  1.0
  Pt  Pt34  1  0.81  0.85  0.85  1.0
  Pt  Pt35  1  0.89  0.85  0.85  1.0
  Pt  Pt36  1  0.85  0.89  0.85  1.0
  Pt  Pt37  1  0.85  0.81  0.85  1.0
  Pt  Pt38  1  0.42  0.42  0.81  1.0
  Pt  Pt39  1  0.81  0.42  0.42  1.0
  Pt  Pt40  1  0.81  0.81  0.81  1.0
  Pt  Pt41  1  0.42  0.81  0.42  1.0
  Pt  Pt42  1  0.42  0.42  0.04  1.0
  Pt  Pt43  1  0.04  0.42  0.42  1.0
  Pt  Pt44  1  0.04  0.04  0.04  1.0
  Pt  Pt45  1  0.42  0.04  0.42  1.0

data_NbPt22
_symmetry_space_group_name_H-M   R3m
_cell_length_a   10.23
_cell_length_b   10.23
_cell_length_c   25.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbPt22
_chemical_formula_sum   'Nb6 Pt132'
_cell_volume   2270.68
_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
  Nb  Nb0  3  0.0  0.0  0.0  1.0
  Nb  Nb1  3  0.0  0.0  0.38  1.0
  Pt  Pt2  18  0.11  0.38  0.57  1.0
  Pt  Pt3  18  0.13  0.37  0.83  1.0
  Pt  Pt4  9  0.0  0.5  0.57  1.0
  Pt  Pt5  9  0.01  0.02  0.75  1.0
  Pt  Pt6  9  0.01  0.02  0.14  1.0
  Pt  Pt7  9  0.02  0.01  0.16  1.0
  Pt  Pt8  9  0.02  0.01  0.78  1.0
  Pt  Pt9  9  0.07  0.04  0.5  1.0
  Pt  Pt10  9  0.08  0.54  0.11  1.0
  Pt  Pt11  9  0.11  0.55  0.24  1.0
  Pt  Pt12  9  0.17  0.34  0.68  1.0
  Pt  Pt13  9  0.21  0.41  0.37  1.0
  Pt  Pt14  3  0.0  0.0  0.19  1.0
  Pt  Pt15  3  0.0  0.0  0.96  1.0

Nb Nb Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt
Nb Nb Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt 0 44 o o o 0 4 o - o 0 9 - o o 0 11 o o - 1 22 o o o 1 20 o o o 1 17 o o o 1 38 o o o 1 41 o o o 1 39 o o o 2 5 o o o 2 3 o o o 2 4 o o o 2 23 o o - 3 5 o o o 3 4 o o o 3 21 - o o 4 31 o o o 4 43 o o o 4 42 o o o 4 44 o + o 4 5 o o o 6 7 o o o 6 8 o o o 6 9 o o o 6 16 o o - 7 8 o o o 7 9 o o o 7 21 o - o 8 9 o o o 9 45 o o o 9 42 o o o 9 27 o o o 9 44 + o o 10 12 o o o 10 13 o o o 10 11 o o o 11 44 o o + 11 43 o o o 11 45 o o o 11 28 o o o 11 13 o o o 11 12 o o o 12 13 o o o 12 23 o - o 13 16 - o o 14 24 + - o 14 21 o - o 15 19 o - + 15 23 o - o 16 25 + o o 16 18 o o + 17 22 o o o 17 20 o o o 17 38 o o o 17 39 o o o 18 25 + o - 19 23 o o - 20 22 o o o 20 39 o o o 20 41 o o o 21 24 + o o 22 38 o o o 22 41 o o o 26 30 o o o 26 29 o o o 26 42 o o o 26 43 o o o 26 45 o o o 27 31 o o o 27 28 o o o 27 42 o o o 27 43 o o o 27 45 o o o 28 31 o o o 28 42 o o o 28 43 o o o 28 45 o o o 29 30 o o o 29 42 o o o 29 43 o o o 29 45 o o o 30 42 o o o 30 43 o o o 30 45 o o o 31 42 o o o 31 43 o o o 31 45 o o o 32 36 o o o 32 35 o o o 33 37 o o o 33 34 o o o 33 40 o o o 34 37 o o o 34 40 o o o 35 36 o o o 37 40 o o o 38 42 o o + 39 43 + o o 41 45 o + o 