data_NaCrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCrPd
_chemical_formula_sum   'Na1 Cr1 Pd1'
_cell_volume   63.73
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.59  0.59  0.59  1.0
  Pd  Pd2  1  0.76  0.76  0.76  1.0

data_NaCrPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   10.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaCrPd
_chemical_formula_sum   'Na3 Cr3 Pd3'
_cell_volume   191.2
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Cr  Cr1  3  0.0  0.0  0.41  1.0
  Pd  Pd2  3  0.0  0.0  0.24  1.0

Na Cr Pd
NaCrPd is half-Heusler structured and crystallizes in the trigonal R3m space group. Na(1) is bonded in a 7-coordinate geometry to three equivalent Cr(1) and four equivalent Pd(1) atoms. All Na(1)-Cr(1) bond lengths are 2.74 Å. There is one shorter (2.68 Å) and three longer (2.77 Å) Na(1)-Pd(1) bond lengths. Cr(1) is bonded in a distorted single-bond geometry to three equivalent Na(1) and four equivalent Pd(1) atoms. There is one shorter (1.87 Å) and three longer (3.15 Å) Cr(1)-Pd(1) bond lengths. Pd(1) is bonded in a 8-coordinate geometry to four equivalent Na(1) and four equivalent Cr(1) atoms.