data_TaCu4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCu4Cl
_chemical_formula_sum   'Ta1 Cu4 Cl1'
_cell_volume   86.1
_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  0.26  0.26  0.26  1.0
  Cu  Cu1  1  0.38  0.38  0.63  1.0
  Cu  Cu2  1  0.38  0.63  0.38  1.0
  Cu  Cu3  1  0.63  0.38  0.38  1.0
  Cu  Cu4  1  0.63  0.63  0.63  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_TaCu4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   12.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaCu4Cl
_chemical_formula_sum   'Ta3 Cu12 Cl3'
_cell_volume   258.29
_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  0.74  1.0
  Cu  Cu1  9  0.08  0.17  0.54  1.0
  Cu  Cu2  3  0.0  0.0  0.37  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Ta Cu Cu Cu Cu Cl
Ta Cu Cu Cu Cu Cl 0 5 o o o 0 5 o o + 0 5 o + o 0 5 + o o 0 2 o - o 0 2 o o o 0 3 - o o 0 3 o o o 0 4 - o o 0 4 o - o 0 4 o o - 0 1 o o - 0 1 o o o 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o + 2 3 o o o 2 4 o o o 2 5 o + o 3 4 o o o 3 5 + o o 4 5 + + o 4 5 + o + 4 5 o + + 
TaCu4Cl crystallizes in the trigonal R3m space group. Ta(1) is bonded in a 13-coordinate geometry to three equivalent Cu(2), six equivalent Cu(1), and four equivalent Cl(1) atoms. All Ta(1)-Cu(2) bond lengths are 2.90 Å. There are three shorter (2.60 Å) and three longer (2.65 Å) Ta(1)-Cu(1) bond lengths. There are three shorter (3.01 Å) and one longer (3.12 Å) Ta(1)-Cl(1) bond length. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to two equivalent Ta(1), one Cu(2), two equivalent Cu(1), and one Cl(1) atom. The Cu(1)-Cu(2) bond length is 2.14 Å. Both Cu(1)-Cu(1) bond lengths are 1.24 Å. The Cu(1)-Cl(1) bond length is 2.66 Å. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to three equivalent Ta(1), three equivalent Cu(1), and three equivalent Cl(1) atoms. All Cu(2)-Cl(1) bond lengths are 2.90 Å. Cl(1) is bonded in a 10-coordinate geometry to four equivalent Ta(1), three equivalent Cu(1), and three equivalent Cu(2) atoms.