data_FeAs2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAs2Pd
_chemical_formula_sum   'Fe1 As2 Pd1'
_cell_volume   64.71
_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
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.19  0.19  0.19  1.0
  As  As1  1  0.59  0.59  0.59  1.0
  Pd  Pd3  1  0.78  0.78  0.78  1.0

data_FeAs2Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   11.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   FeAs2Pd
_chemical_formula_sum   'Fe3 As6 Pd3'
_cell_volume   194.13
_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
  Fe  Fe0  3  0.0  0.0  0.0  1.0
  As  As1  3  0.0  0.0  0.41  1.0
  As  As2  3  0.0  0.0  0.81  1.0
  Pd  Pd3  3  0.0  0.0  0.22  1.0

Fe As As Pd
Fe As As Pd 0 3 - - - 0 2 - - o 0 2 - o - 0 2 o - - 0 1 o o o 1 3 - - o 1 3 - o - 1 3 o - - 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o o o 
FePdAs2 crystallizes in the trigonal R3m space group. Fe(1) is bonded in a 11-coordinate geometry to four equivalent Pd(1), three equivalent As(2), and four equivalent As(1) atoms. There is one shorter (2.43 Å) and three longer (2.89 Å) Fe(1)-Pd(1) bond lengths. All Fe(1)-As(2) bond lengths are 2.73 Å. There is one shorter (2.06 Å) and three longer (3.07 Å) Fe(1)-As(1) bond lengths. Pd(1) is bonded in a distorted linear geometry to four equivalent Fe(1) and one As(2) atom. The Pd(1)-As(2) bond length is 2.06 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a single-bond geometry to four equivalent Fe(1) atoms. In the second As site, As(2) is bonded in a 4-coordinate geometry to three equivalent Fe(1) and one Pd(1) atom.