data_BaGePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGePt2
_chemical_formula_sum   'Ba1 Ge1 Pt2'
_cell_volume   90.5
_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  0.56  0.56  0.56  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.35  0.35  0.35  1.0
  Pt  Pt3  1  0.78  0.78  0.78  1.0

data_BaGePt2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   12.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaGePt2
_chemical_formula_sum   'Ba3 Ge3 Pt6'
_cell_volume   271.51
_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  0.44  1.0
  Ge  Ge1  3  0.0  0.0  0.0  1.0
  Pt  Pt2  3  0.0  0.0  0.22  1.0
  Pt  Pt3  3  0.0  0.0  0.65  1.0

Ba Ge Pt Pt
Ba Ge Pt Pt 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 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 1 3 - - - 1 3 - - o 1 3 o - - 1 3 - o - 1 2 - o o 1 2 o - o 1 2 o o - 2 3 - o o 2 3 o - o 2 3 o o - 
BaPt2Ge is Heusler structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 11-coordinate geometry to four equivalent Pt(1), four equivalent Pt(2), and three equivalent Ge(1) atoms. There is one shorter (2.69 Å) and three longer (3.24 Å) Ba(1)-Pt(1) bond lengths. There is one shorter (2.69 Å) and three longer (3.24 Å) Ba(1)-Pt(2) bond lengths. All Ba(1)-Ge(1) bond lengths are 3.18 Å. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and three equivalent Ge(1) atoms. All Pt(1)-Ge(1) bond lengths are 2.91 Å. In the second Pt site, Pt(2) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Ge(1) atom. The Pt(2)-Ge(1) bond length is 2.69 Å. Ge(1) is bonded in a 7-coordinate geometry to three equivalent Ba(1), one Pt(2), and three equivalent Pt(1) atoms.