data_Nb17Pt12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.64
_cell_length_b   8.64
_cell_length_c   8.64
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb17Pt12
_chemical_formula_sum   'Nb17 Pt12'
_cell_volume   497.34
_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  0.4  0.48  0.4  1.0
  Nb  Nb1  1  0.59  0.48  0.59  1.0
  Nb  Nb2  1  0.4  0.51  0.6  1.0
  Nb  Nb3  1  0.6  0.51  0.4  1.0
  Nb  Nb4  1  0.4  0.6  0.51  1.0
  Nb  Nb5  1  0.6  0.4  0.51  1.0
  Nb  Nb6  1  0.59  0.59  0.48  1.0
  Nb  Nb7  1  0.4  0.4  0.48  1.0
  Nb  Nb8  1  0.51  0.6  0.4  1.0
  Nb  Nb9  1  0.51  0.4  0.6  1.0
  Nb  Nb10  1  0.48  0.4  0.4  1.0
  Nb  Nb11  1  0.48  0.59  0.59  1.0
  Nb  Nb12  1  0.75  0.25  0.75  1.0
  Nb  Nb13  1  0.24  0.24  0.24  1.0
  Nb  Nb14  1  0.75  0.75  0.25  1.0
  Nb  Nb15  1  0.25  0.75  0.75  1.0
  Nb  Nb16  1  0.0  0.0  0.0  1.0
  Pt  Pt17  1  0.04  0.91  0.04  1.0
  Pt  Pt18  1  0.95  0.9  0.95  1.0
  Pt  Pt19  1  0.05  0.08  0.95  1.0
  Pt  Pt20  1  0.95  0.08  0.05  1.0
  Pt  Pt21  1  0.05  0.95  0.08  1.0
  Pt  Pt22  1  0.95  0.05  0.08  1.0
  Pt  Pt23  1  0.95  0.95  0.9  1.0
  Pt  Pt24  1  0.04  0.04  0.91  1.0
  Pt  Pt25  1  0.08  0.95  0.05  1.0
  Pt  Pt26  1  0.08  0.05  0.95  1.0
  Pt  Pt27  1  0.91  0.04  0.04  1.0
  Pt  Pt28  1  0.9  0.95  0.95  1.0

data_Nb17Pt12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.12
_cell_length_b   14.12
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb17Pt12
_chemical_formula_sum   'Nb51 Pt36'
_cell_volume   1492.02
_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  0.0  0.11  0.5  1.0
  Nb  Nb1  9  0.0  0.5  0.25  1.0
  Nb  Nb2  9  0.04  0.07  0.56  1.0
  Nb  Nb3  9  0.05  0.03  0.42  1.0
  Nb  Nb4  3  0.0  0.0  0.0  1.0
  Nb  Nb5  3  0.0  0.0  0.24  1.0
  Pt  Pt6  18  0.03  0.08  0.03  1.0
  Pt  Pt7  9  0.02  0.03  0.93  1.0
  Pt  Pt8  9  0.05  0.09  1.0  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt Pt
Nb17Pt12 crystallizes in the trigonal R3m space group. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to one Nb(5), two equivalent Nb(1), and two equivalent Nb(3) atoms. The Nb(1)-Nb(5) bond length is 1.68 Å. Both Nb(1)-Nb(1) bond lengths are 1.12 Å. Both Nb(1)-Nb(3) bond lengths are 1.19 Å. In the second Nb site, Nb(2) is bonded in a distorted L-shaped geometry to two equivalent Nb(3) atoms. Both Nb(2)-Nb(3) bond lengths are 0.93 Å. In the third Nb site, Nb(3) is bonded in a 2-coordinate geometry to one Nb(1), one Nb(2), and one Nb(4) atom. The Nb(3)-Nb(4) bond length is 2.91 Å. In the fourth Nb site, Nb(4) is bonded in a rectangular see-saw-like geometry to two equivalent Nb(3) and two equivalent Pt(3) atoms. Both Nb(4)-Pt(3) bond lengths are 3.65 Å. In the fifth Nb site, Nb(5) is bonded in a distorted q2 geometry to three equivalent Nb(1) and six equivalent Pt(3) atoms. All Nb(5)-Pt(3) bond lengths are 2.13 Å. In the sixth Nb site, Nb(6) is bonded in a 3-coordinate geometry to three equivalent Pt(2) and six equivalent Pt(3) atoms. All Nb(6)-Pt(2) bond lengths are 0.72 Å. All Nb(6)-Pt(3) bond lengths are 1.05 Å. There are three inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 3-coordinate geometry to one Pt(2) and two equivalent Pt(3) atoms. The Pt(1)-Pt(2) bond length is 0.93 Å. Both Pt(1)-Pt(3) bond lengths are 0.36 Å. In the second Pt site, Pt(2) is bonded in a single-bond geometry to one Nb(6) and one Pt(1) atom. In the third Pt site, Pt(3) is bonded in a 3-coordinate geometry to one Nb(4), one Nb(5), one Nb(6), one Pt(1), and one Pt(3) atom. The Pt(3)-Pt(3) bond length is 0.43 Å.