data_TaCdBr2
_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   TaCdBr2
_chemical_formula_sum   'Ta1 Cd1 Br2'
_cell_volume   96.11
_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  Ta3  1  0.82  0.82  0.82  1.0
  Cd  Cd2  1  0.64  0.64  0.64  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.45  0.45  0.45  1.0

data_TaCdBr2
_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   TaCdBr2
_chemical_formula_sum   'Ta3 Cd3 Br6'
_cell_volume   288.34
_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  0.18  1.0
  Cd  Cd1  3  0.0  0.0  0.36  1.0
  Br  Br2  3  0.0  0.0  0.0  1.0
  Br  Br3  3  0.0  0.0  0.55  1.0

Ta Cd Br Br
TaCdBr2 crystallizes in the trigonal R3m space group. Ta(1) is bonded in a 5-coordinate geometry to one Cd(1), one Br(1), and three equivalent Br(2) atoms. The Ta(1)-Cd(1) bond length is 2.29 Å. The Ta(1)-Br(1) bond length is 2.29 Å. All Ta(1)-Br(2) bond lengths are 2.99 Å. Cd(1) is bonded to one Ta(1), one Br(2), and three equivalent Br(1) atoms to form distorted CdTaBr4 trigonal bipyramids that share corners with six equivalent Cd(1)TaBr4 trigonal bipyramids and corners with three equivalent Br(2)Ta3Cd trigonal pyramids. The Cd(1)-Br(2) bond length is 2.29 Å. All Cd(1)-Br(1) bond lengths are 2.99 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to one Ta(1) and three equivalent Cd(1) atoms. In the second Br site, Br(2) is bonded to three equivalent Ta(1) and one Cd(1) atom to form distorted BrTa3Cd trigonal pyramids that share corners with three equivalent Cd(1)TaBr4 trigonal bipyramids and corners with six equivalent Br(2)Ta3Cd trigonal pyramids.