data_CrCo2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   59.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCo2N3
_chemical_formula_sum   'Cr2 Co4 N6'
_cell_volume   116.02
_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
  Cr  Cr0  1  0.41  0.17  0.27  1.0
  Cr  Cr1  1  0.41  0.83  0.85  1.0
  Co  Co2  1  0.8  0.34  0.13  1.0
  Co  Co3  1  0.03  0.34  0.13  1.0
  Co  Co4  1  0.03  0.66  0.55  1.0
  Co  Co5  1  0.8  0.66  0.55  1.0
  N  N6  1  0.52  0.83  0.84  1.0
  N  N7  1  0.31  0.83  0.84  1.0
  N  N8  1  0.31  0.17  0.42  1.0
  N  N9  1  0.52  0.17  0.42  1.0
  N  N10  1  0.41  0.13  0.14  1.0
  N  N11  1  0.41  0.87  0.56  1.0

data_CrCo2N3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCo2N3
_chemical_formula_sum   'Cr2 Co4 N6'
_cell_volume   116.02
_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
  Cr  Cr0  1  0.17  0.76  0.15  1.0
  Cr  Cr1  1  0.83  0.41  0.73  1.0
  Co  Co2  1  0.34  0.31  0.45  1.0
  Co  Co3  1  0.34  0.55  0.45  1.0
  Co  Co4  1  0.66  0.62  0.87  1.0
  Co  Co5  1  0.66  0.86  0.87  1.0
  N  N6  1  0.13  0.72  0.44  1.0
  N  N7  1  0.17  0.65  0.16  1.0
  N  N8  1  0.17  0.86  0.16  1.0
  N  N9  1  0.83  0.31  0.58  1.0
  N  N10  1  0.83  0.52  0.58  1.0
  N  N11  1  0.87  0.46  0.86  1.0

Cr Cr Co Co Co Co N N N N N N
Cr Cr Co Co Co Co N N N N N N 0 10 o o o 0 8 o o o 0 9 o o o 1 7 o o o 1 6 o o o 1 11 o o o 2 3 + o o 4 5 - o o 5 11 o o o 6 11 o o o 7 11 o o o 8 9 o o o 8 11 o - o 
CrCo2N3 crystallizes in the triclinic P1 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 3-coordinate geometry to one N(3), one N(4), and one N(5) atom. The Cr(1)-N(3) bond length is 0.93 Å. The Cr(1)-N(4) bond length is 0.93 Å. The Cr(1)-N(5) bond length is 0.73 Å. In the second Cr site, Cr(2) is bonded in a linear geometry to one N(1) and one N(2) atom. The Cr(2)-N(1) bond length is 0.55 Å. The Cr(2)-N(2) bond length is 0.54 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a 4-coordinate geometry to one Co(2), one N(1), one N(4), and one N(5) atom. The Co(1)-Co(2) bond length is 1.22 Å. The Co(1)-N(1) bond length is 2.62 Å. The Co(1)-N(4) bond length is 2.50 Å. The Co(1)-N(5) bond length is 2.65 Å. In the second Co site, Co(2) is bonded in a 3-coordinate geometry to one Co(1), one N(3), and one N(5) atom. The Co(2)-N(3) bond length is 1.94 Å. The Co(2)-N(5) bond length is 1.68 Å. In the third Co site, Co(3) is bonded in a 6-coordinate geometry to one Co(4), one N(2), one N(3), one N(6), and two equivalent N(4) atoms. The Co(3)-Co(4) bond length is 1.22 Å. The Co(3)-N(2) bond length is 2.50 Å. The Co(3)-N(3) bond length is 2.26 Å. The Co(3)-N(6) bond length is 2.65 Å. There is one shorter (2.57 Å) and one longer (2.69 Å) Co(3)-N(4) bond length. In the fourth Co site, Co(4) is bonded in a 3-coordinate geometry to one Co(3), one N(1), and one N(6) atom. The Co(4)-N(1) bond length is 1.94 Å. The Co(4)-N(6) bond length is 1.68 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a single-bond geometry to one Cr(2), one Co(1), and one Co(4) atom. In the second N site, N(2) is bonded in a single-bond geometry to one Cr(2) and one Co(3) atom. In the third N site, N(3) is bonded in a single-bond geometry to one Cr(1), one Co(2), and one Co(3) atom. In the fourth N site, N(4) is bonded in a single-bond geometry to one Cr(1), one Co(1), and two equivalent Co(3) atoms. In the fifth N site, N(5) is bonded in a single-bond geometry to one Cr(1), one Co(1), and one Co(2) atom. In the sixth N site, N(6) is bonded in a 1-coordinate geometry to one Co(3) and one Co(4) atom.