data_GdBiPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdBiPt2
_chemical_formula_sum   'Gd1 Bi1 Pt2'
_cell_volume   84.88
_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
  Gd  Gd1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.49  0.49  0.49  1.0
  Pt  Pt2  1  0.74  0.74  0.74  1.0
  Pt  Pt3  1  0.23  0.23  0.23  1.0

data_GdBiPt2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   12.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GdBiPt2
_chemical_formula_sum   'Gd3 Bi3 Pt6'
_cell_volume   254.63
_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+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
  Gd  Gd0  3  0.0  0.0  0.0  1.0
  Bi  Bi1  3  0.0  0.0  0.51  1.0
  Pt  Pt2  3  0.0  0.0  0.26  1.0
  Pt  Pt3  3  0.0  0.0  0.77  1.0

Gd Bi Pt Pt
Gd Bi Pt Pt 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 2 - - - 0 2 - - o 0 2 - o - 0 2 o - - 1 3 o o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 1 2 o o o 2 3 o o + 2 3 o + o 2 3 o + + 2 3 + o o 2 3 + o + 2 3 + + o 
GdPt2Bi is Heusler structured and crystallizes in the trigonal R3m space group. Gd(1) is bonded in a distorted body-centered cubic geometry to four equivalent Pt(1), four equivalent Pt(2), and six equivalent Bi(1) atoms. There are three shorter (3.00 Å) and one longer (3.09 Å) Gd(1)-Pt(1) bond length. There is one shorter (2.80 Å) and three longer (3.10 Å) Gd(1)-Pt(2) bond lengths. There are three shorter (3.41 Å) and three longer (3.57 Å) Gd(1)-Bi(1) bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a body-centered cubic geometry to four equivalent Gd(1) and four equivalent Bi(1) atoms. There are three shorter (3.00 Å) and one longer (3.09 Å) Pt(1)-Bi(1) bond length. In the second Pt site, Pt(2) is bonded in a distorted body-centered cubic geometry to four equivalent Gd(1) and four equivalent Bi(1) atoms. There are three shorter (3.00 Å) and one longer (3.09 Å) Pt(2)-Bi(1) bond length. Bi(1) is bonded in a 14-coordinate geometry to six equivalent Gd(1), four equivalent Pt(1), and four equivalent Pt(2) atoms.