data_Tc3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   148.53
_cell_angle_beta   64.06
_cell_angle_gamma   125.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc3Ni
_chemical_formula_sum   'Tc3 Ni1'
_cell_volume   54.86
_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  Tc1  1  0.38  0.13  0.76  1.0
  Tc  Tc2  1  0.0  0.3  0.02  1.0
  Tc  Tc3  1  0.0  0.18  0.07  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0

data_Tc3Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   4.63
_cell_length_c   5.08
_cell_angle_alpha   117.12
_cell_angle_beta   105.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc3Ni
_chemical_formula_sum   'Tc3 Ni1'
_cell_volume   54.86
_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  Tc0  1  0.18  0.11  0.11  1.0
  Tc  Tc1  1  0.3  0.28  0.28  1.0
  Tc  Tc2  1  0.75  0.37  0.99  1.0
  Ni  Ni3  1  -0.0  1.0  1.0  1.0

Tc Tc Tc Ni
Tc3Ni crystallizes in the triclinic P1 space group. There are three inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 9-coordinate geometry to two equivalent Tc(1), two equivalent Tc(3), three equivalent Tc(2), and two equivalent Ni(1) atoms. Both Tc(1)-Tc(1) bond lengths are 2.75 Å. There is one shorter (1.86 Å) and one longer (2.33 Å) Tc(1)-Tc(3) bond length. There are a spread of Tc(1)-Tc(2) bond distances ranging from 2.00-3.31 Å. There is one shorter (1.86 Å) and one longer (2.98 Å) Tc(1)-Ni(1) bond length. In the second Tc site, Tc(2) is bonded in a single-bond geometry to one Tc(3) and three equivalent Tc(1) atoms. The Tc(2)-Tc(3) bond length is 0.86 Å. In the third Tc site, Tc(3) is bonded in a distorted bent 150 degrees geometry to one Tc(2), two equivalent Tc(1), and one Ni(1) atom. The Tc(3)-Ni(1) bond length is 0.63 Å. Ni(1) is bonded in a single-bond geometry to one Tc(3) and two equivalent Tc(1) atoms.