data_BaYCrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYCrPd
_chemical_formula_sum   'Ba1 Y1 Cr1 Pd1'
_cell_volume   97.79
_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
  Ba  Ba0  1  0.83  0.83  0.83  1.0
  Y  Y3  1  0.66  0.66  0.66  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.49  0.49  0.49  1.0

data_BaYCrPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaYCrPd
_chemical_formula_sum   'Ba3 Y3 Cr3 Pd3'
_cell_volume   293.38
_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
  Ba  Ba0  3  0.0  0.0  0.17  1.0
  Y  Y1  3  0.0  0.0  0.34  1.0
  Cr  Cr2  3  0.0  0.0  0.0  1.0
  Pd  Pd3  3  0.0  0.0  0.51  1.0

Ba Y Cr Pd
Ba Y Cr Pd 0 1 o o o 0 2 + + + 1 3 o o o 
BaYCrPd crystallizes in the trigonal R3m space group. Ba(1) is bonded to one Y(1), one Cr(1), and three equivalent Pd(1) atoms to form distorted BaYCrPd3 trigonal bipyramids that share corners with six equivalent Ba(1)YCrPd3 trigonal bipyramids and  a cornercorner with one Pd(1)Ba3Y trigonal pyramid. The Ba(1)-Y(1) bond length is 2.17 Å. The Ba(1)-Cr(1) bond length is 2.17 Å. All Ba(1)-Pd(1) bond lengths are 2.99 Å. Y(1) is bonded in a distorted linear geometry to one Ba(1) and one Pd(1) atom. The Y(1)-Pd(1) bond length is 2.17 Å. Cr(1) is bonded in a distorted single-bond geometry to one Ba(1) atom. Pd(1) is bonded to three equivalent Ba(1) and one Y(1) atom to form distorted PdBa3Y trigonal pyramids that share  a cornercorner with one Ba(1)YCrPd3 trigonal bipyramid and corners with six equivalent Pd(1)Ba3Y trigonal pyramids.