data_TiCu4Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu4Tc
_chemical_formula_sum   'Ti1 Cu4 Tc1'
_cell_volume   77.9
_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
  Ti  Ti5  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.54  0.24  0.54  1.0
  Cu  Cu1  1  0.24  0.54  0.54  1.0
  Cu  Cu2  1  0.24  0.24  0.24  1.0
  Cu  Cu3  1  0.54  0.54  0.24  1.0
  Tc  Tc4  1  0.69  0.69  0.69  1.0

data_TiCu4Tc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiCu4Tc
_chemical_formula_sum   'Ti3 Cu12 Tc3'
_cell_volume   233.7
_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
  Ti  Ti0  3  0.0  0.0  0.0  1.0
  Cu  Cu1  9  0.2  0.1  0.56  1.0
  Tc  Tc2  3  0.0  0.0  0.31  1.0
  Cu  Cu3  3  0.0  0.0  0.76  1.0

Ti Cu Cu Cu Cu Tc
TiTcCu4 crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 16-coordinate geometry to three equivalent Tc(1), four equivalent Cu(2), and nine equivalent Cu(1) atoms. All Ti(1)-Tc(1) bond lengths are 2.79 Å. There is one shorter (2.78 Å) and three longer (2.99 Å) Ti(1)-Cu(2) bond lengths. There are six shorter (2.76 Å) and three longer (3.28 Å) Ti(1)-Cu(1) bond lengths. Tc(1) is bonded in a distorted hexagonal planar geometry to three equivalent Ti(1), three equivalent Cu(1), and three equivalent Cu(2) atoms. All Tc(1)-Cu(1) bond lengths are 2.13 Å. All Tc(1)-Cu(2) bond lengths are 3.13 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to three equivalent Ti(1), one Tc(1), two equivalent Cu(1), and three equivalent Cu(2) atoms. Both Cu(1)-Cu(1) bond lengths are 1.47 Å. There is one shorter (2.54 Å) and two longer (2.89 Å) Cu(1)-Cu(2) bond lengths. In the second Cu site, Cu(2) is bonded in a 16-coordinate geometry to four equivalent Ti(1), three equivalent Tc(1), and nine equivalent Cu(1) atoms.