data_BaFePtAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFePtAu
_chemical_formula_sum   'Ba1 Fe1 Pt1 Au1'
_cell_volume   87.71
_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  0.29  0.29  0.29  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.76  0.76  0.76  1.0
  Au  Au0  1  0.53  0.53  0.53  1.0

data_BaFePtAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   12.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaFePtAu
_chemical_formula_sum   'Ba3 Fe3 Pt3 Au3'
_cell_volume   263.13
_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  0.71  1.0
  Fe  Fe1  3  0.0  0.0  0.0  1.0
  Pt  Pt2  3  0.0  0.0  0.24  1.0
  Au  Au3  3  0.0  0.0  0.47  1.0

Ba Fe Pt Au
BaFePtAu crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 7-coordinate geometry to four equivalent Fe(1), three equivalent Pt(1), and four equivalent Au(1) atoms. There are three shorter (2.93 Å) and one longer (3.54 Å) Ba(1)-Fe(1) bond length. All Ba(1)-Pt(1) bond lengths are 3.35 Å. There is one shorter (2.89 Å) and three longer (3.11 Å) Ba(1)-Au(1) bond lengths. Fe(1) is bonded in a 11-coordinate geometry to four equivalent Ba(1), four equivalent Pt(1), and three equivalent Au(1) atoms. There is one shorter (2.89 Å) and three longer (3.11 Å) Fe(1)-Pt(1) bond lengths. All Fe(1)-Au(1) bond lengths are 3.35 Å. Pt(1) is bonded in a 11-coordinate geometry to three equivalent Ba(1), four equivalent Fe(1), and four equivalent Au(1) atoms. There is one shorter (2.89 Å) and three longer (3.11 Å) Pt(1)-Au(1) bond lengths. Au(1) is bonded in a 11-coordinate geometry to four equivalent Ba(1), three equivalent Fe(1), and four equivalent Pt(1) atoms.