data_CaYScPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYScPd
_chemical_formula_sum   'Ca1 Y1 Sc1 Pd1'
_cell_volume   97.08
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.47  0.47  0.47  1.0
  Sc  Sc2  1  0.82  0.82  0.82  1.0
  Pd  Pd1  1  0.65  0.65  0.65  1.0

data_CaYScPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaYScPd
_chemical_formula_sum   'Ca3 Y3 Sc3 Pd3'
_cell_volume   291.24
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Y  Y1  3  0.0  0.0  0.53  1.0
  Sc  Sc2  3  0.0  0.0  0.18  1.0
  Pd  Pd3  3  0.0  0.0  0.35  1.0

Ca Y Sc Pd
CaYScPd crystallizes in the trigonal R3m space group. Ca(1) is bonded to one Sc(1) and three equivalent Pd(1) atoms to form distorted CaScPd3 trigonal pyramids that share  a cornercorner with one Pd(1)Ca3YSc trigonal bipyramid and corners with six equivalent Ca(1)ScPd3 trigonal pyramids. The Ca(1)-Sc(1) bond length is 2.23 Å. All Ca(1)-Pd(1) bond lengths are 2.99 Å. Y(1) is bonded in a single-bond geometry to one Pd(1) atom. The Y(1)-Pd(1) bond length is 2.23 Å. Sc(1) is bonded in a distorted linear geometry to one Ca(1) and one Pd(1) atom. The Sc(1)-Pd(1) bond length is 2.23 Å. Pd(1) is bonded to three equivalent Ca(1), one Y(1), and one Sc(1) atom to form distorted PdCa3YSc trigonal bipyramids that share corners with six equivalent Pd(1)Ca3YSc trigonal bipyramids and  a cornercorner with one Ca(1)ScPd3 trigonal pyramid.