data_TaTc2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTc2Br
_chemical_formula_sum   'Ta1 Tc2 Br1'
_cell_volume   65.56
_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  Ta1  1  0.6  0.6  0.6  1.0
  Tc  Tc2  1  0.2  0.2  0.2  1.0
  Tc  Tc3  1  0.8  0.8  0.8  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TaTc2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   11.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaTc2Br
_chemical_formula_sum   'Ta3 Tc6 Br3'
_cell_volume   196.67
_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  0.4  1.0
  Tc  Tc1  3  0.0  0.0  0.2  1.0
  Tc  Tc2  3  0.0  0.0  0.8  1.0
  Br  Br3  3  0.0  0.0  1.0  1.0

Ta Tc Tc Br
Ta Tc Tc Br 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o + + 0 3 + o + 0 3 + + o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 - - o 1 2 - o - 1 2 o - - 2 3 + + + 
TaTc2Br crystallizes in the trigonal R3m space group. Ta(1) is bonded in a 10-coordinate geometry to three equivalent Tc(1), four equivalent Tc(2), and three equivalent Br(1) atoms. All Ta(1)-Tc(1) bond lengths are 2.72 Å. There is one shorter (2.22 Å) and three longer (3.00 Å) Ta(1)-Tc(2) bond lengths. All Ta(1)-Br(1) bond lengths are 2.72 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a distorted single-bond geometry to three equivalent Ta(1) and four equivalent Br(1) atoms. There is one shorter (2.22 Å) and three longer (3.00 Å) Tc(1)-Br(1) bond lengths. In the second Tc site, Tc(2) is bonded in a distorted linear geometry to four equivalent Ta(1) and four equivalent Br(1) atoms. There is one shorter (2.21 Å) and three longer (3.00 Å) Tc(2)-Br(1) bond lengths. Br(1) is bonded in a 11-coordinate geometry to three equivalent Ta(1), four equivalent Tc(1), and four equivalent Tc(2) atoms.