data_ZrTcSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTcSb3
_chemical_formula_sum   'Zr1 Tc1 Sb3'
_cell_volume   136.74
_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
  Zr  Zr4  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.58  0.58  0.58  1.0
  Sb  Sb0  1  0.58  0.0  0.58  1.0
  Sb  Sb1  1  0.58  0.58  0.0  1.0
  Sb  Sb2  1  0.0  0.58  0.58  1.0

data_ZrTcSb3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.29
_cell_length_b   7.29
_cell_length_c   8.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrTcSb3
_chemical_formula_sum   'Zr3 Tc3 Sb9'
_cell_volume   410.23
_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
  Zr  Zr0  3  0.0  0.0  0.0  1.0
  Tc  Tc1  3  0.0  0.0  0.58  1.0
  Sb  Sb2  9  0.19  0.38  0.38  1.0

Zr Tc Sb Sb Sb
Zr Tc Sb Sb Sb 0 1 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 2 - o - 0 2 - o o 0 2 o o - 0 4 o - - 0 4 o - o 0 4 o o - 1 4 + o o 1 2 o + o 1 3 o o + 
ZrTcSb3 crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 9-coordinate geometry to nine equivalent Sb(1) atoms. There are three shorter (3.09 Å) and six longer (3.68 Å) Zr(1)-Sb(1) bond lengths. Tc(1) is bonded to six equivalent Sb(1) atoms to form corner-sharing TcSb6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.18 Å) and three longer (2.97 Å) Tc(1)-Sb(1) bond lengths. Sb(1) is bonded in a 5-coordinate geometry to three equivalent Zr(1) and two equivalent Tc(1) atoms.