data_BaCuPtAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuPtAu
_chemical_formula_sum   'Ba1 Cu1 Pt1 Au1'
_cell_volume   93.25
_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  0.6  0.6  0.6  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.8  0.8  0.8  1.0
  Au  Au0  1  0.4  0.4  0.4  1.0

data_BaCuPtAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   12.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCuPtAu
_chemical_formula_sum   'Ba3 Cu3 Pt3 Au3'
_cell_volume   279.75
_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  0.4  1.0
  Cu  Cu1  3  0.0  0.0  0.0  1.0
  Pt  Pt2  3  0.0  0.0  0.2  1.0
  Au  Au3  3  0.0  0.0  0.6  1.0

Ba Cu Pt Au
Ba Cu Pt Au 0 3 o o o 0 3 o + o 0 3 + o o 0 3 o o + 0 1 o + + 0 1 + o + 0 1 + + o 0 2 o o o 1 2 - - - 1 2 - - o 1 2 o - - 1 2 - o - 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o o + 2 3 o + o 2 3 + o o 
BaPtAuCu crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted linear geometry to one Pt(1), one Au(1), and three equivalent Cu(1) atoms. The Ba(1)-Pt(1) bond length is 2.50 Å. The Ba(1)-Au(1) bond length is 2.50 Å. All Ba(1)-Cu(1) bond lengths are 3.06 Å. Pt(1) is bonded in a 2-coordinate geometry to one Ba(1) and one Cu(1) atom. The Pt(1)-Cu(1) bond length is 2.50 Å. Au(1) is bonded in a distorted single-bond geometry to one Ba(1) and three equivalent Cu(1) atoms. All Au(1)-Cu(1) bond lengths are 3.05 Å. Cu(1) is bonded in a 7-coordinate geometry to three equivalent Ba(1), one Pt(1), and three equivalent Au(1) atoms.