data_KSrFePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSrFePd
_chemical_formula_sum   'K1 Sr1 Fe1 Pd1'
_cell_volume   98.72
_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  0.5  0.5  0.5  1.0
  Fe  Fe0  1  0.83  0.83  0.83  1.0
  Pd  Pd2  1  0.67  0.67  0.67  1.0

data_KSrFePd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KSrFePd
_chemical_formula_sum   'K3 Sr3 Fe3 Pd3'
_cell_volume   296.16
_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  0.5  1.0
  Fe  Fe2  3  0.0  0.0  0.17  1.0
  Pd  Pd3  3  0.0  0.0  0.33  1.0

K Sr Fe Pd
K Sr Fe Pd 0 2 - - - 1 3 o o o 2 3 o o o 
KSrFePd crystallizes in the trigonal R3m space group. K(1) is bonded to one Fe(1) and three equivalent Pd(1) atoms to form distorted KFePd3 trigonal pyramids that share  a cornercorner with one Pd(1)K3SrFe trigonal bipyramid, corners with three equivalent Fe(1)KSr3Pd trigonal bipyramids, and corners with six equivalent K(1)FePd3 trigonal pyramids. The K(1)-Fe(1) bond length is 2.11 Å. All K(1)-Pd(1) bond lengths are 3.00 Å. Sr(1) is bonded in a distorted single-bond geometry to three equivalent Fe(1) and one Pd(1) atom. All Sr(1)-Fe(1) bond lengths are 3.00 Å. The Sr(1)-Pd(1) bond length is 2.11 Å. Fe(1) is bonded to one K(1), three equivalent Sr(1), and one Pd(1) atom to form distorted FeKSr3Pd trigonal bipyramids that share corners with six equivalent Fe(1)KSr3Pd trigonal bipyramids, corners with three equivalent K(1)FePd3 trigonal pyramids, and edges with three equivalent Pd(1)K3SrFe trigonal bipyramids. The Fe(1)-Pd(1) bond length is 2.11 Å. Pd(1) is bonded to three equivalent K(1), one Sr(1), and one Fe(1) atom to form distorted PdK3SrFe trigonal bipyramids that share corners with six equivalent Pd(1)K3SrFe trigonal bipyramids,  a cornercorner with one K(1)FePd3 trigonal pyramid, and edges with three equivalent Fe(1)KSr3Pd trigonal bipyramids.