data_CaTaPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaPd
_chemical_formula_sum   'Ca1 Ta1 Pd1'
_cell_volume   70.0
_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
  Ta  Ta2  1  0.27  0.27  0.27  1.0
  Pd  Pd1  1  0.64  0.64  0.64  1.0

data_CaTaPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   11.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaTaPd
_chemical_formula_sum   'Ca3 Ta3 Pd3'
_cell_volume   209.99
_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
  Ta  Ta1  3  0.0  0.0  0.73  1.0
  Pd  Pd2  3  0.0  0.0  0.36  1.0

Ca Ta Pd
Ca Ta Pd 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 o - o 1 2 o o - 
CaTaPd crystallizes in the trigonal R3m space group. Ca(1) is bonded to four equivalent Ta(1) and three equivalent Pd(1) atoms to form distorted CaTa4Pd3 hexagonal pyramids that share corners with three equivalent Ta(1)Ca4Pd3 hexagonal pyramids, corners with six equivalent Ca(1)Ta4Pd3 hexagonal pyramids, edges with three equivalent Ta(1)Ca4Pd3 hexagonal pyramids, and edges with six equivalent Ca(1)Ta4Pd3 hexagonal pyramids. There are three shorter (2.76 Å) and one longer (3.07 Å) Ca(1)-Ta(1) bond length. All Ca(1)-Pd(1) bond lengths are 2.69 Å. Ta(1) is bonded to four equivalent Ca(1) and three equivalent Pd(1) atoms to form TaCa4Pd3 hexagonal pyramids that share corners with three equivalent Ca(1)Ta4Pd3 hexagonal pyramids, corners with six equivalent Ta(1)Ca4Pd3 hexagonal pyramids, edges with three equivalent Ca(1)Ta4Pd3 hexagonal pyramids, and edges with six equivalent Ta(1)Ca4Pd3 hexagonal pyramids. All Ta(1)-Pd(1) bond lengths are 2.69 Å. Pd(1) is bonded in a hexagonal planar geometry to three equivalent Ca(1) and three equivalent Ta(1) atoms.