data_KLaMoPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaMoPd
_chemical_formula_sum   'K1 La1 Mo1 Pd1'
_cell_volume   98.26
_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  0.0  0.0  1.0
  La  La1  1  0.49  0.49  0.49  1.0
  Mo  Mo2  1  0.83  0.83  0.83  1.0
  Pd  Pd3  1  0.66  0.66  0.66  1.0

data_KLaMoPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KLaMoPd
_chemical_formula_sum   'K3 La3 Mo3 Pd3'
_cell_volume   294.77
_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
  La  La1  3  0.0  0.0  0.51  1.0
  Mo  Mo2  3  0.0  0.0  0.17  1.0
  Pd  Pd3  3  0.0  0.0  0.34  1.0

K La Mo Pd
K La Mo Pd 0 2 - - - 1 3 o o o 2 3 o o o 
KLaMoPd crystallizes in the trigonal R3m space group. K(1) is bonded to one Mo(1) and three equivalent Pd(1) atoms to form distorted KMoPd3 trigonal pyramids that share  a cornercorner with one Pd(1)K3LaMo trigonal bipyramid, corners with three equivalent Mo(1)KLa3Pd trigonal bipyramids, and corners with six equivalent K(1)MoPd3 trigonal pyramids. The K(1)-Mo(1) bond length is 2.14 Å. All K(1)-Pd(1) bond lengths are 2.99 Å. La(1) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Pd(1) atom. All La(1)-Mo(1) bond lengths are 2.99 Å. The La(1)-Pd(1) bond length is 2.14 Å. Mo(1) is bonded to one K(1), three equivalent La(1), and one Pd(1) atom to form distorted MoKLa3Pd trigonal bipyramids that share corners with six equivalent Mo(1)KLa3Pd trigonal bipyramids, corners with three equivalent K(1)MoPd3 trigonal pyramids, and edges with three equivalent Pd(1)K3LaMo trigonal bipyramids. The Mo(1)-Pd(1) bond length is 2.14 Å. Pd(1) is bonded to three equivalent K(1), one La(1), and one Mo(1) atom to form distorted PdK3LaMo trigonal bipyramids that share corners with six equivalent Pd(1)K3LaMo trigonal bipyramids,  a cornercorner with one K(1)MoPd3 trigonal pyramid, and edges with three equivalent Mo(1)KLa3Pd trigonal bipyramids.