data_TaBePd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBePd4
_chemical_formula_sum   'Ta1 Be1 Pd4'
_cell_volume   96.02
_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
  Ta  Ta5  1  0.45  0.45  0.45  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.54  0.54  0.73  1.0
  Pd  Pd2  1  0.54  0.73  0.54  1.0
  Pd  Pd3  1  0.73  0.54  0.54  1.0
  Pd  Pd4  1  0.73  0.73  0.73  1.0

data_TaBePd4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaBePd4
_chemical_formula_sum   'Ta3 Be3 Pd12'
_cell_volume   288.05
_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
  Ta  Ta0  3  0.0  0.0  0.55  1.0
  Be  Be1  3  0.0  0.0  1.0  1.0
  Pd  Pd2  9  0.06  0.12  0.4  1.0
  Pd  Pd3  3  0.0  0.0  0.27  1.0

Ta Be Pd Pd Pd Pd
Ta Be Pd Pd Pd Pd 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + o o 0 1 o + o 0 1 o o + 1 5 - - - 1 5 - - o 1 5 - o - 1 5 o - - 1 4 - - o 1 4 - o - 1 3 - - o 1 3 o - - 1 2 - o - 1 2 o - - 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
BeTaPd4 crystallizes in the trigonal R3m space group. Be(1) is bonded in a 12-coordinate geometry to three equivalent Ta(1), three equivalent Pd(2), and six equivalent Pd(1) atoms. All Be(1)-Ta(1) bond lengths are 3.32 Å. All Be(1)-Pd(2) bond lengths are 3.06 Å. All Be(1)-Pd(1) bond lengths are 2.85 Å. Ta(1) is bonded in a 6-coordinate geometry to three equivalent Be(1), three equivalent Pd(1), and three equivalent Pd(2) atoms. All Ta(1)-Pd(1) bond lengths are 1.99 Å. All Ta(1)-Pd(2) bond lengths are 3.06 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(2) is bonded in a 6-coordinate geometry to three equivalent Be(1), three equivalent Ta(1), and three equivalent Pd(1) atoms. All Pd(2)-Pd(1) bond lengths are 1.62 Å. In the second Pd site, Pd(1) is bonded in a 2-coordinate geometry to two equivalent Be(1), one Ta(1), one Pd(2), and two equivalent Pd(1) atoms. Both Pd(1)-Pd(1) bond lengths are 0.94 Å.