data_BaTaTlPd
_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   BaTaTlPd
_chemical_formula_sum   'Ba1 Ta1 Tl1 Pd1'
_cell_volume   98.24
_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
  Ba  Ba0  1  0.66  0.66  0.66  1.0
  Ta  Ta2  1  0.49  0.49  0.49  1.0
  Tl  Tl3  1  0.83  0.83  0.83  1.0
  Pd  Pd1  1  0.0  0.0  0.0  1.0

data_BaTaTlPd
_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   BaTaTlPd
_chemical_formula_sum   'Ba3 Ta3 Tl3 Pd3'
_cell_volume   294.73
_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
  Ba  Ba0  3  0.0  0.0  0.34  1.0
  Ta  Ta1  3  0.0  0.0  0.51  1.0
  Tl  Tl2  3  0.0  0.0  0.17  1.0
  Pd  Pd3  3  0.0  0.0  0.0  1.0

Ba Ta Tl Pd
Ba Ta Tl Pd 0 1 o o o 0 2 o o o 2 3 + + + 
BaTaPdTl crystallizes in the trigonal R3m space group. Ba(1) is bonded to one Ta(1), three equivalent Pd(1), and one Tl(1) atom to form distorted BaTaTlPd3 trigonal bipyramids that share corners with six equivalent Ba(1)TaTlPd3 trigonal bipyramids and  a cornercorner with one Pd(1)Ba3Tl trigonal pyramid. The Ba(1)-Ta(1) bond length is 2.14 Å. All Ba(1)-Pd(1) bond lengths are 2.99 Å. The Ba(1)-Tl(1) bond length is 2.14 Å. Ta(1) is bonded in a distorted single-bond geometry to one Ba(1) atom. Pd(1) is bonded to three equivalent Ba(1) and one Tl(1) atom to form distorted PdBa3Tl trigonal pyramids that share  a cornercorner with one Ba(1)TaTlPd3 trigonal bipyramid and corners with six equivalent Pd(1)Ba3Tl trigonal pyramids. The Pd(1)-Tl(1) bond length is 2.14 Å. Tl(1) is bonded in a distorted linear geometry to one Ba(1) and one Pd(1) atom.