data_Tc4PdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc4PdBr
_chemical_formula_sum   'Tc4 Pd1 Br1'
_cell_volume   99.66
_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
  Tc  Tc2  1  0.76  0.76  0.6  1.0
  Tc  Tc3  1  0.76  0.6  0.76  1.0
  Tc  Tc4  1  0.6  0.76  0.76  1.0
  Tc  Tc5  1  0.6  0.6  0.6  1.0
  Pd  Pd1  1  0.84  0.84  0.84  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Tc4PdBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tc4PdBr
_chemical_formula_sum   'Tc12 Pd3 Br3'
_cell_volume   298.98
_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
  Tc  Tc0  9  0.11  0.06  0.29  1.0
  Tc  Tc1  3  0.0  0.0  0.4  1.0
  Pd  Pd2  3  0.0  0.0  0.16  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Tc Tc Tc Tc Pd Br
Tc4PdBr crystallizes in the trigonal R3m space group. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 5-coordinate geometry to one Tc(2), two equivalent Tc(1), one Pd(1), and one Br(1) atom. The Tc(1)-Tc(2) bond length is 1.50 Å. Both Tc(1)-Tc(1) bond lengths are 0.86 Å. The Tc(1)-Pd(1) bond length is 1.76 Å. The Tc(1)-Br(1) bond length is 2.56 Å. In the second Tc site, Tc(2) is bonded in a 6-coordinate geometry to three equivalent Tc(1) and three equivalent Pd(1) atoms. All Tc(2)-Pd(1) bond lengths are 3.22 Å. Pd(1) is bonded in a 1-coordinate geometry to three equivalent Tc(1), three equivalent Tc(2), and one Br(1) atom. The Pd(1)-Br(1) bond length is 2.04 Å. Br(1) is bonded in a distorted tetrahedral geometry to three equivalent Tc(1) and one Pd(1) atom.