data_NiPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPt
_chemical_formula_sum   'Ni4 Pt4'
_cell_volume   110.05
_cell_formula_units_Z   4
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
  Ni  Ni0  1  0.93  0.93  0.93  1.0
  Ni  Ni1  1  0.47  0.87  0.32  1.0
  Ni  Ni2  1  0.87  0.32  0.47  1.0
  Ni  Ni3  1  0.32  0.47  0.87  1.0
  Pt  Pt4  1  0.47  0.47  0.47  1.0
  Pt  Pt5  1  0.93  0.33  0.86  1.0
  Pt  Pt6  1  0.33  0.86  0.93  1.0
  Pt  Pt7  1  0.86  0.93  0.33  1.0

data_NiPt
_symmetry_space_group_name_H-M   R3
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   NiPt
_chemical_formula_sum   'Ni12 Pt12'
_cell_volume   330.14
_cell_formula_units_Z   12
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  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'
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
  Ni  Ni0  9  0.1  0.35  0.22  1.0
  Ni  Ni1  3  0.0  0.0  0.93  1.0
  Pt  Pt2  9  0.15  0.38  0.71  1.0
  Pt  Pt3  3  0.0  0.0  0.47  1.0

Ni Ni Ni Ni Pt Pt Pt Pt
Ni Ni Ni Ni Pt Pt Pt Pt 0 7 o o + 0 6 + o o 0 5 o + o 1 6 o o - 1 4 o o o 1 7 o o o 2 7 o - o 2 4 o o o 2 5 o o o 3 5 - o o 3 4 o o o 3 6 o o o 
PtNi is alpha As-derived structured and crystallizes in the trigonal R3 space group. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ni(2) atoms. All Pt(1)-Ni(2) bond lengths are 2.04 Å. In the second Pt site, Pt(2) is bonded in a distorted trigonal non-coplanar geometry to one Ni(1) and two equivalent Ni(2) atoms. The Pt(2)-Ni(1) bond length is 1.95 Å. There is one shorter (1.90 Å) and one longer (1.99 Å) Pt(2)-Ni(2) bond length. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to three equivalent Pt(2) atoms. In the second Ni site, Ni(2) is bonded in a distorted trigonal non-coplanar geometry to one Pt(1) and two equivalent Pt(2) atoms.