data_KSrPdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSrPdAu
_chemical_formula_sum   'K1 Sr1 Pd1 Au1'
_cell_volume   101.01
_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
  K  K1  1  0.0  0.0  0.0  1.0
  Sr  Sr3  1  0.85  0.85  0.85  1.0
  Pd  Pd2  1  0.54  0.54  0.54  1.0
  Au  Au0  1  0.7  0.7  0.7  1.0

data_KSrPdAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KSrPdAu
_chemical_formula_sum   'K3 Sr3 Pd3 Au3'
_cell_volume   303.02
_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
  K  K0  3  0.0  0.0  0.0  1.0
  Sr  Sr1  3  0.0  0.0  0.15  1.0
  Pd  Pd2  3  0.0  0.0  0.46  1.0
  Au  Au3  3  0.0  0.0  0.3  1.0

K Sr Pd Au
K Sr Pd Au 0 1 - - - 1 3 o o o 2 3 o o o 
KSrPdAu crystallizes in the trigonal R3m space group. K(1) is bonded to one Sr(1) and three equivalent Au(1) atoms to form distorted KSrAu3 trigonal pyramids that share corners with six equivalent K(1)SrAu3 trigonal pyramids and edges with three equivalent Pd(1)Sr3Au trigonal pyramids. The K(1)-Sr(1) bond length is 1.94 Å. All K(1)-Au(1) bond lengths are 3.04 Å. Sr(1) is bonded in a distorted single-bond geometry to one K(1), three equivalent Pd(1), and one Au(1) atom. All Sr(1)-Pd(1) bond lengths are 3.04 Å. The Sr(1)-Au(1) bond length is 1.94 Å. Pd(1) is bonded to three equivalent Sr(1) and one Au(1) atom to form distorted PdSr3Au trigonal pyramids that share corners with six equivalent Pd(1)Sr3Au trigonal pyramids and edges with three equivalent K(1)SrAu3 trigonal pyramids. The Pd(1)-Au(1) bond length is 1.94 Å. Au(1) is bonded in a 5-coordinate geometry to three equivalent K(1), one Sr(1), and one Pd(1) atom.