data_Y5Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y5Tc
_chemical_formula_sum   'Y5 Tc1'
_cell_volume   172.63
_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
  Y  Y1  1  0.32  0.52  0.52  1.0
  Y  Y2  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.52  0.32  0.52  1.0
  Y  Y4  1  0.52  0.52  0.32  1.0
  Y  Y5  1  0.32  0.32  0.32  1.0
  Tc  Tc0  1  0.63  0.63  0.63  1.0

data_Y5Tc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   15.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Y5Tc
_chemical_formula_sum   'Y15 Tc3'
_cell_volume   517.89
_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
  Y  Y0  9  0.13  0.06  0.55  1.0
  Y  Y1  3  0.0  0.0  0.0  1.0
  Y  Y2  3  0.0  0.0  0.68  1.0
  Tc  Tc3  3  0.0  0.0  0.37  1.0

Y Y Y Y Y Tc
Y Y Y Y Y Tc 0 2 o o o 0 3 o o o 0 1 o + o 0 1 o o + 0 4 o o o 0 5 o o o 1 5 - - o 1 5 - o - 1 5 o - - 1 4 - o o 1 4 o - o 1 4 o o - 1 3 - o o 1 3 o - o 1 2 - o o 1 2 o o - 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
Y5Tc crystallizes in the trigonal R3m space group. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 2-coordinate geometry to one Y(3), two equivalent Y(1), and two equivalent Tc(1) atoms. The Y(1)-Y(3) bond length is 2.08 Å. Both Y(1)-Y(1) bond lengths are 1.20 Å. There is one shorter (2.81 Å) and one longer (3.76 Å) Y(1)-Tc(1) bond length. In the second Y site, Y(2) is bonded in a distorted trigonal planar geometry to three equivalent Tc(1) atoms. All Y(2)-Tc(1) bond lengths are 3.65 Å. In the third Y site, Y(3) is bonded in a 6-coordinate geometry to three equivalent Y(1) and three equivalent Tc(1) atoms. All Y(3)-Tc(1) bond lengths are 3.63 Å. Tc(1) is bonded to three equivalent Y(2), three equivalent Y(3), and six equivalent Y(1) atoms to form a mixture of distorted corner and edge-sharing TcY12 cuboctahedra.