data_TiReN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   54.49
_cell_angle_beta   54.49
_cell_angle_gamma   54.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiReN3
_chemical_formula_sum   'Ti2 Re2 N6'
_cell_volume   106.79
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.0  0.0  0.09  1.0
  Ti  Ti1  1  0.0  0.0  0.19  1.0
  Re  Re2  1  0.0  0.0  0.96  1.0
  Re  Re3  1  0.0  0.0  0.86  1.0
  N  N4  1  0.87  0.37  0.57  1.0
  N  N5  1  0.75  0.56  0.57  1.0
  N  N6  1  0.8  0.04  0.2  1.0
  N  N7  1  0.13  0.42  0.2  1.0
  N  N8  1  0.38  0.07  0.57  1.0
  N  N9  1  0.07  0.54  0.2  1.0

data_TiReN3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.58
_cell_angle_alpha   62.76
_cell_angle_beta   62.76
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiReN3
_chemical_formula_sum   'Ti2 Re2 N6'
_cell_volume   106.79
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.0  0.81  0.19  1.0
  Ti  Ti1  1  0.0  0.91  0.09  1.0
  Re  Re2  1  0.0  0.04  0.96  1.0
  Re  Re3  1  0.0  0.14  0.86  1.0
  N  N4  1  0.44  0.43  0.88  1.0
  N  N5  1  0.46  0.8  0.81  1.0
  N  N6  1  0.58  0.8  0.75  1.0
  N  N7  1  0.63  0.43  0.81  1.0
  N  N8  1  0.93  0.43  0.02  1.0
  N  N9  1  0.96  0.8  0.04  1.0

Ti Ti Re Re N N N N N N
Ti Ti Re Re N N N N N N 0 1 o o o 0 6 - o o 0 8 o o - 1 6 - o o 2 3 o o o 2 8 o o o 3 8 o o o 4 5 o o o 4 8 + o o 5 8 o + o 6 8 o o o 7 9 o o o 7 8 o o o 
(TiReN2)2N2 is Zincblende, Sphalerite structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one 7727-37-9 molecule and one TiReN2 cluster. In the TiReN2 cluster, there are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted water-like geometry to one Ti(2), one Re(1), and one N(3) atom. The Ti(1)-Ti(2) bond length is 0.55 Å. The Ti(1)-Re(1) bond length is 0.70 Å. The Ti(1)-N(3) bond length is 0.86 Å. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to one Ti(1) and one N(3) atom. The Ti(2)-N(3) bond length is 0.96 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 2-coordinate geometry to one Ti(1) and one Re(2) atom. The Re(1)-Re(2) bond length is 0.55 Å. In the second Re site, Re(2) is bonded in a 1-coordinate geometry to one Re(1), one N(1), and one N(5) atom. The Re(2)-N(1) bond length is 1.78 Å. The Re(2)-N(5) bond length is 1.87 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to one Re(2) and one N(2) atom. The N(1)-N(2) bond length is 0.88 Å. In the second N site, N(2) is bonded in a single-bond geometry to one N(1) atom. In the third N site, N(3) is bonded in a distorted single-bond geometry to one Ti(1) and one Ti(2) atom. In the fourth N site, N(5) is bonded in a distorted single-bond geometry to one Re(2) atom.