data_KCaTiPd
_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   KCaTiPd
_chemical_formula_sum   'K1 Ca1 Ti1 Pd1'
_cell_volume   97.3
_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
  K  K1  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.83  0.83  0.83  1.0
  Ti  Ti3  1  0.48  0.48  0.48  1.0
  Pd  Pd2  1  0.65  0.65  0.65  1.0

data_KCaTiPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KCaTiPd
_chemical_formula_sum   'K3 Ca3 Ti3 Pd3'
_cell_volume   291.89
_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
  K  K0  3  0.0  0.0  0.0  1.0
  Ca  Ca1  3  0.0  0.0  0.17  1.0
  Ti  Ti2  3  0.0  0.0  0.52  1.0
  Pd  Pd3  3  0.0  0.0  0.35  1.0

K Ca Ti Pd
KCaTiPd crystallizes in the trigonal R3m space group. K(1) is bonded to one Ca(1) and three equivalent Pd(1) atoms to form distorted KCaPd3 trigonal pyramids that share  a cornercorner with one Pd(1)K3CaTi trigonal bipyramid and corners with six equivalent K(1)CaPd3 trigonal pyramids. The K(1)-Ca(1) bond length is 2.21 Å. All K(1)-Pd(1) bond lengths are 2.99 Å. Ca(1) is bonded in a 1-coordinate geometry to one K(1) and one Pd(1) atom. The Ca(1)-Pd(1) bond length is 2.21 Å. Ti(1) is bonded in a distorted single-bond geometry to one Pd(1) atom. The Ti(1)-Pd(1) bond length is 2.21 Å. Pd(1) is bonded to three equivalent K(1), one Ca(1), and one Ti(1) atom to form distorted PdK3CaTi trigonal bipyramids that share corners with six equivalent Pd(1)K3CaTi trigonal bipyramids and  a cornercorner with one K(1)CaPd3 trigonal pyramid.