data_KTa2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   7.16
_cell_angle_alpha   99.97
_cell_angle_beta   99.97
_cell_angle_gamma   31.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTa2Pd
_chemical_formula_sum   'K1 Ta2 Pd1'
_cell_volume   103.27
_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  K0  1  0.58  0.0  0.79  1.0
  Ta  Ta2  1  0.97  0.0  0.35  1.0
  Ta  Ta3  1  0.13  0.0  0.68  1.0
  Pd  Pd1  1  0.92  0.0  0.73  1.0

data_KTa2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   5.3
_cell_length_c   7.16
_cell_angle_alpha   99.97
_cell_angle_beta   90.0
_cell_angle_gamma   105.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTa2Pd
_chemical_formula_sum   'K1 Ta2 Pd1'
_cell_volume   103.27
_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  K0  1  0.0  0.42  0.21  1.0
  Ta  Ta1  1  0.0  0.03  0.65  1.0
  Ta  Ta2  1  0.0  0.87  0.32  1.0
  Pd  Pd3  1  0.0  0.08  0.27  1.0

K Ta Ta Pd
K Ta Ta Pd 0 3 o o o 1 3 o o o 1 1 + - o 1 2 + o o 2 3 - o o 
KTa2Pd crystallizes in the triclinic P1 space group. K(1) is bonded in a distorted bent 150 degrees geometry to one Ta(1), one Ta(2), and one Pd(1) atom. The K(1)-Ta(1) bond length is 4.18 Å. The K(1)-Ta(2) bond length is 2.34 Å. The K(1)-Pd(1) bond length is 1.93 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one K(1), one Ta(2), two equivalent Ta(1), and one Pd(1) atom to form distorted corner-sharing TaKTa3Pd trigonal bipyramids. The Ta(1)-Ta(2) bond length is 2.40 Å. Both Ta(1)-Ta(1) bond lengths are 2.87 Å. The Ta(1)-Pd(1) bond length is 2.80 Å. In the second Ta site, Ta(2) is bonded in a distorted single-bond geometry to one K(1), one Ta(1), and one Pd(1) atom. The Ta(2)-Pd(1) bond length is 1.24 Å. Pd(1) is bonded in a linear geometry to one K(1), one Ta(1), and one Ta(2) atom.