data_CaTi2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   141.44
_cell_angle_beta   141.44
_cell_angle_gamma   55.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Pd
_chemical_formula_sum   'Ca1 Ti2 Pd1'
_cell_volume   77.99
_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
  Ti  Ti2  1  0.0  0.94  0.6  1.0
  Ti  Ti3  1  0.94  0.0  0.6  1.0
  Pd  Pd1  1  0.0  0.0  0.19  1.0

data_CaTi2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   117.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTi2Pd
_chemical_formula_sum   'Ca2 Ti4 Pd2'
_cell_volume   155.98
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ti  Ti1  4  0.13  0.47  0.66  1.0
  Pd  Pd2  2  0.19  0.0  0.19  1.0

Ca Ti Ti Pd
Ca Ti Ti Pd 0 3 o o o 1 2 - + o 
CaPd(Ti)2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two titanium molecules and two CaPd clusters. In each CaPd cluster, Ca(1) is bonded in a single-bond geometry to one Pd(1) atom. The Ca(1)-Pd(1) bond length is 1.12 Å. Pd(1) is bonded in a single-bond geometry to one Ca(1) atom.