data_BaBiPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBiPt2
_chemical_formula_sum   'Ba1 Bi1 Pt2'
_cell_volume   97.95
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.83  0.83  0.83  1.0
  Pt  Pt2  1  0.66  0.66  0.66  1.0
  Pt  Pt3  1  0.49  0.49  0.49  1.0

data_BaBiPt2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaBiPt2
_chemical_formula_sum   'Ba3 Bi3 Pt6'
_cell_volume   293.85
_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
  Ba  Ba0  3  0.0  0.0  0.0  1.0
  Bi  Bi1  3  0.0  0.0  0.17  1.0
  Pt  Pt2  3  0.0  0.0  0.34  1.0
  Pt  Pt3  3  0.0  0.0  0.51  1.0

Ba Bi Pt Pt
BaPt2Bi crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 1-coordinate geometry to three equivalent Pt(1), three equivalent Pt(2), and one Bi(1) atom. All Ba(1)-Pt(1) bond lengths are 2.99 Å. All Ba(1)-Pt(2) bond lengths are 3.57 Å. The Ba(1)-Bi(1) bond length is 2.16 Å. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded to three equivalent Ba(1), one Pt(2), and one Bi(1) atom to form distorted PtBa3BiPt trigonal bipyramids that share corners with three equivalent Pt(2)Ba3Bi3Pt hexagonal pyramids, corners with six equivalent Pt(1)Ba3BiPt trigonal bipyramids, and faces with three equivalent Pt(2)Ba3Bi3Pt hexagonal pyramids. The Pt(1)-Pt(2) bond length is 2.16 Å. The Pt(1)-Bi(1) bond length is 2.16 Å. In the second Pt site, Pt(2) is bonded to three equivalent Ba(1), one Pt(1), and three equivalent Bi(1) atoms to form distorted PtBa3Bi3Pt hexagonal pyramids that share corners with three equivalent Pt(1)Ba3BiPt trigonal bipyramids, edges with six equivalent Pt(2)Ba3Bi3Pt hexagonal pyramids, and faces with three equivalent Pt(1)Ba3BiPt trigonal bipyramids. All Pt(2)-Bi(1) bond lengths are 2.99 Å. Bi(1) is bonded in a distorted linear geometry to one Ba(1), one Pt(1), and three equivalent Pt(2) atoms.