data_LaTaBiPd
_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   LaTaBiPd
_chemical_formula_sum   'La1 Ta1 Bi1 Pd1'
_cell_volume   97.17
_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
  La  La1  1  0.65  0.65  0.65  1.0
  Ta  Ta3  1  0.82  0.82  0.82  1.0
  Bi  Bi0  1  0.47  0.47  0.47  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

data_LaTaBiPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaTaBiPd
_chemical_formula_sum   'La3 Ta3 Bi3 Pd3'
_cell_volume   291.52
_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
  La  La0  3  0.0  0.0  0.35  1.0
  Ta  Ta1  3  0.0  0.0  0.18  1.0
  Bi  Bi2  3  0.0  0.0  0.53  1.0
  Pd  Pd3  3  0.0  0.0  0.0  1.0

La Ta Bi Pd
La Ta Bi Pd 0 2 o o o 0 1 o o o 1 3 + + + 
LaTaPdBi crystallizes in the trigonal R3m space group. La(1) is bonded to one Ta(1), three equivalent Pd(1), and one Bi(1) atom to form distorted LaTaBiPd3 trigonal bipyramids that share corners with six equivalent La(1)TaBiPd3 trigonal bipyramids and  a cornercorner with one Pd(1)La3Ta trigonal pyramid. The La(1)-Ta(1) bond length is 2.22 Å. All La(1)-Pd(1) bond lengths are 2.99 Å. The La(1)-Bi(1) bond length is 2.22 Å. Ta(1) is bonded in a distorted linear geometry to one La(1) and one Pd(1) atom. The Ta(1)-Pd(1) bond length is 2.22 Å. Pd(1) is bonded to three equivalent La(1) and one Ta(1) atom to form distorted PdLa3Ta trigonal pyramids that share  a cornercorner with one La(1)TaBiPd3 trigonal bipyramid and corners with six equivalent Pd(1)La3Ta trigonal pyramids. Bi(1) is bonded in a distorted single-bond geometry to one La(1) atom.