data_Zr3CuTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3CuTc
_chemical_formula_sum   'Zr3 Cu1 Tc1'
_cell_volume   125.2
_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  Zr2  1  0.5  0.0  0.5  1.0
  Zr  Zr3  1  0.5  0.5  0.0  1.0
  Zr  Zr4  1  0.0  0.5  0.5  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.5  0.5  0.5  1.0

data_Zr3CuTc
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   Zr3CuTc
_chemical_formula_sum   'Zr3 Cu1 Tc1'
_cell_volume   125.2
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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  0.5  0.5  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.5  0.5  0.5  1.0

Zr Zr Zr Cu Tc
Zr3TcCu is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded in a distorted linear geometry to two equivalent Tc(1) and four equivalent Cu(1) atoms. There is one shorter (2.49 Å) and one longer (2.51 Å) Zr(1)-Tc(1) bond length. There are a spread of Zr(1)-Cu(1) bond distances ranging from 3.53-3.55 Å. Tc(1) is bonded to six equivalent Zr(1) atoms to form TcZr6 octahedra that share corners with six equivalent Tc(1)Zr6 octahedra and faces with eight equivalent Cu(1)Zr12 cuboctahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to twelve equivalent Zr(1) atoms to form CuZr12 cuboctahedra that share corners with twelve equivalent Cu(1)Zr12 cuboctahedra, faces with six equivalent Cu(1)Zr12 cuboctahedra, and faces with eight equivalent Tc(1)Zr6 octahedra.