data_SrZrPd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZrPd4
_chemical_formula_sum   'Sr1 Zr1 Pd4'
_cell_volume   114.56
_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
  Sr  Sr4  1  0.0  0.0  0.0  1.0
  Zr  Zr5  1  0.93  0.93  0.93  1.0
  Pd  Pd0  1  0.89  0.89  0.82  1.0
  Pd  Pd1  1  0.89  0.82  0.89  1.0
  Pd  Pd2  1  0.82  0.89  0.89  1.0
  Pd  Pd3  1  0.82  0.82  0.82  1.0

data_SrZrPd4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   13.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrZrPd4
_chemical_formula_sum   'Sr3 Zr3 Pd12'
_cell_volume   343.68
_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
  Sr  Sr0  3  0.0  0.0  0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.07  1.0
  Pd  Pd2  9  0.05  0.03  0.13  1.0
  Pd  Pd3  3  0.0  0.0  0.18  1.0

Sr Zr Pd Pd Pd Pd
SrZrPd4 crystallizes in the trigonal R3m space group. Sr(1) is bonded in a distorted single-bond geometry to one Zr(1) and three equivalent Pd(2) atoms. The Sr(1)-Zr(1) bond length is 0.97 Å. All Sr(1)-Pd(2) bond lengths are 3.72 Å. Zr(1) is bonded in a distorted rectangular see-saw-like geometry to one Sr(1) and three equivalent Pd(1) atoms. All Zr(1)-Pd(1) bond lengths are 0.83 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(2) is bonded to three equivalent Sr(1) and three equivalent Pd(1) atoms to form distorted corner-sharing PdSr3Pd3 pentagonal pyramids. All Pd(2)-Pd(1) bond lengths are 0.74 Å. In the second Pd site, Pd(1) is bonded in a 4-coordinate geometry to one Zr(1), one Pd(2), and two equivalent Pd(1) atoms. Both Pd(1)-Pd(1) bond lengths are 0.43 Å.