data_TcN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.46
_cell_length_c   3.46
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcN2
_chemical_formula_sum   'Tc1 N2'
_cell_volume   29.22
_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  0.0  0.0  0.0  1.0
  N  N1  1  0.67  0.67  0.67  1.0
  N  N2  1  0.22  0.22  0.22  1.0

data_TcN2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.46
_cell_length_b   3.46
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TcN2
_chemical_formula_sum   'Tc3 N6'
_cell_volume   87.65
_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
  Tc  Tc0  3  0.0  0.0  0.0  1.0
  N  N1  3  0.0  0.0  0.33  1.0
  N  N2  3  0.0  0.0  0.78  1.0

Tc N N
Tc N N 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - - o 0 1 - o - 0 1 o - - 1 2 o o + 1 2 o + o 1 2 + o o 
TcN2 is Fluorite structured and crystallizes in the trigonal R3m space group. Tc(1) is bonded in a 7-coordinate geometry to three equivalent N(1) and four equivalent N(2) atoms. All Tc(1)-N(1) bond lengths are 2.00 Å. There is one shorter (1.88 Å) and three longer (2.21 Å) Tc(1)-N(2) bond lengths. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to three equivalent Tc(1) atoms. In the second N site, N(2) is bonded to four equivalent Tc(1) atoms to form distorted corner-sharing NTc4 tetrahedra.