data_Tc2NiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.23
_cell_length_b   9.23
_cell_length_c   9.23
_cell_angle_alpha   16.93
_cell_angle_beta   16.93
_cell_angle_gamma   16.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2NiAu
_chemical_formula_sum   'Tc2 Ni1 Au1'
_cell_volume   58.23
_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
  Tc  Tc2  1  0.0  0.0  0.02  1.0
  Tc  Tc3  1  0.0  0.0  0.28  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.65  1.0

data_Tc2NiAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.71
_cell_length_b   2.72
_cell_length_c   9.23
_cell_angle_alpha   90.0
_cell_angle_beta   99.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tc2NiAu
_chemical_formula_sum   'Tc4 Ni2 Au2'
_cell_volume   116.45
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Tc  Tc0  2  0.0  0.0  0.98  1.0
  Tc  Tc1  2  0.0  0.0  0.72  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0
  Au  Au3  2  0.0  0.0  0.35  1.0

Tc Tc Ni Au
Tc2NiAu crystallizes in the monoclinic Cm space group. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a single-bond geometry to one Tc(2) and one Ni(1) atom. The Tc(1)-Tc(2) bond length is 2.39 Å. The Tc(1)-Ni(1) bond length is 0.17 Å. In the second Tc site, Tc(2) is bonded to one Tc(1), six equivalent Tc(2), and one Au(1) atom to form distorted TcTc7Au hexagonal bipyramids that share corners with six equivalent Tc(2)Tc7Au hexagonal bipyramids, edges with six equivalent Au(1)TcNiAu6 hexagonal bipyramids, and edges with twelve equivalent Tc(2)Tc7Au hexagonal bipyramids. All Tc(2)-Tc(2) bond lengths are 2.72 Å. The Tc(2)-Au(1) bond length is 3.42 Å. Ni(1) is bonded in a single-bond geometry to one Tc(1) and one Au(1) atom. The Ni(1)-Au(1) bond length is 3.25 Å. Au(1) is bonded to one Tc(2), one Ni(1), and six equivalent Au(1) atoms to form AuTcNiAu6 hexagonal bipyramids that share corners with six equivalent Au(1)TcNiAu6 hexagonal bipyramids, edges with six equivalent Tc(2)Tc7Au hexagonal bipyramids, and edges with twelve equivalent Au(1)TcNiAu6 hexagonal bipyramids. All Au(1)-Au(1) bond lengths are 2.72 Å.