data_TbCu5
_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   TbCu5
_chemical_formula_sum   'Tb1 Cu5'
_cell_volume   86.53
_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
  Tb  Tb5  1  0.76  0.76  0.76  1.0
  Cu  Cu0  1  0.4  0.4  0.4  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.4  0.62  0.62  1.0
  Cu  Cu3  1  0.62  0.62  0.4  1.0
  Cu  Cu4  1  0.62  0.4  0.62  1.0

data_TbCu5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   12.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TbCu5
_chemical_formula_sum   'Tb3 Cu15'
_cell_volume   259.59
_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
  Tb  Tb0  3  0.0  0.0  0.24  1.0
  Cu  Cu1  9  0.15  0.08  0.45  1.0
  Cu  Cu2  3  0.0  0.0  0.0  1.0
  Cu  Cu3  3  0.0  0.0  0.6  1.0

Tb Cu Cu Cu Cu Cu
Tb Cu Cu Cu Cu Cu 0 2 + o + 0 2 o + + 0 2 + + o 0 2 + + + 0 5 o o o 0 5 o + o 0 4 o o o 0 4 o o + 0 3 o o o 0 3 + o o 0 1 o o + 0 1 o + o 0 1 + o o 1 5 o o o 1 4 o o o 1 3 o o o 1 2 + o o 1 2 o + o 1 2 o o + 2 4 - - o 2 5 - o - 2 3 o - - 3 5 o o o 3 4 o o o 4 5 o o o 
TbCu5 crystallizes in the trigonal R3m space group. Tb(1) is bonded in a 13-coordinate geometry to three equivalent Cu(1), four equivalent Cu(2), and six equivalent Cu(3) atoms. All Tb(1)-Cu(1) bond lengths are 2.88 Å. There is one shorter (2.98 Å) and three longer (3.06 Å) Tb(1)-Cu(2) bond lengths. There are three shorter (2.60 Å) and three longer (2.70 Å) Tb(1)-Cu(3) bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 9-coordinate geometry to three equivalent Tb(1), three equivalent Cu(2), and three equivalent Cu(3) atoms. All Cu(1)-Cu(2) bond lengths are 2.97 Å. All Cu(1)-Cu(3) bond lengths are 1.94 Å. In the second Cu site, Cu(2) is bonded in a 10-coordinate geometry to four equivalent Tb(1), three equivalent Cu(1), and three equivalent Cu(3) atoms. All Cu(2)-Cu(3) bond lengths are 2.64 Å. In the third Cu site, Cu(3) is bonded in a 6-coordinate geometry to two equivalent Tb(1), one Cu(1), one Cu(2), and two equivalent Cu(3) atoms. Both Cu(3)-Cu(3) bond lengths are 1.12 Å.