data_BaBPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBPt
_chemical_formula_sum   'Ba1 B1 Pt1'
_cell_volume   87.41
_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  Ba1  1  0.76  0.76  0.76  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.52  0.52  0.52  1.0

data_BaBPt
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   12.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaBPt
_chemical_formula_sum   'Ba3 B3 Pt3'
_cell_volume   262.22
_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  0.24  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  Pt  Pt2  3  0.0  0.0  0.48  1.0

Ba B Pt
BaPtB is half-Heusler structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded in a body-centered cubic geometry to four equivalent Pt(1) and four equivalent B(1) atoms. There is one shorter (2.91 Å) and three longer (3.10 Å) Ba(1)-Pt(1) bond lengths. There is one shorter (2.91 Å) and three longer (3.10 Å) Ba(1)-B(1) bond lengths. Pt(1) is bonded to four equivalent Ba(1) atoms to form PtBa4 tetrahedra that share corners with four equivalent B(1)Ba4 tetrahedra, corners with twelve equivalent Pt(1)Ba4 tetrahedra, and edges with six equivalent B(1)Ba4 tetrahedra. B(1) is bonded to four equivalent Ba(1) atoms to form BBa4 tetrahedra that share corners with four equivalent Pt(1)Ba4 tetrahedra, corners with twelve equivalent B(1)Ba4 tetrahedra, and edges with six equivalent Pt(1)Ba4 tetrahedra.