data_Ca5(CoN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   12.51
_cell_angle_alpha   100.34
_cell_angle_beta   100.34
_cell_angle_gamma   64.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5(CoN3)2
_chemical_formula_sum   'Ca10 Co4 N12'
_cell_volume   373.46
_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
  Ca  Ca0  1  0.25  0.19  0.06  1.0
  Ca  Ca1  1  0.92  0.81  0.17  1.0
  Ca  Ca2  1  0.23  0.49  0.11  1.0
  Ca  Ca3  1  0.27  0.49  0.0  1.0
  Ca  Ca4  1  0.94  0.51  0.12  1.0
  Ca  Ca5  1  0.9  0.51  0.22  1.0
  Ca  Ca6  1  0.97  0.34  0.72  1.0
  Ca  Ca7  1  0.53  0.34  0.39  1.0
  Ca  Ca8  1  0.2  0.66  0.5  1.0
  Ca  Ca9  1  0.64  0.66  0.84  1.0
  Co  Co10  1  0.41  0.71  0.81  1.0
  Co  Co11  1  0.09  0.71  0.31  1.0
  Co  Co12  1  0.76  0.29  0.42  1.0
  Co  Co13  1  0.08  0.29  0.92  1.0
  N  N14  1  0.95  0.2  0.78  1.0
  N  N15  1  0.55  0.2  0.34  1.0
  N  N16  1  0.22  0.8  0.45  1.0
  N  N17  1  0.62  0.8  0.89  1.0
  N  N18  1  0.58  0.67  0.9  1.0
  N  N19  1  0.92  0.67  0.22  1.0
  N  N20  1  0.59  0.33  0.33  1.0
  N  N21  1  0.26  0.33  0.01  1.0
  N  N22  1  0.96  0.24  0.57  1.0
  N  N23  1  0.54  0.24  0.54  1.0
  N  N24  1  0.21  0.76  0.65  1.0
  N  N25  1  0.63  0.76  0.69  1.0

data_Ca5(CoN3)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   12.51
_cell_angle_alpha   79.66
_cell_angle_beta   79.66
_cell_angle_gamma   64.62
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca5(CoN3)2
_chemical_formula_sum   'Ca10 Co4 N12'
_cell_volume   373.46
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ca  Ca0  2  0.06  0.66  0.28  1.0
  Ca  Ca1  2  0.32  0.51  0.89  1.0
  Ca  Ca2  2  0.34  0.81  0.94  1.0
  Ca  Ca3  2  0.35  0.51  1.0  1.0
  Ca  Ca4  2  0.38  0.34  0.39  1.0
  Co  Co5  2  0.18  0.29  0.69  1.0
  Co  Co6  2  0.5  0.29  0.19  1.0
  N  N7  2  0.0  0.33  0.78  1.0
  N  N8  2  0.04  0.8  0.22  1.0
  N  N9  2  0.04  0.76  0.43  1.0
  N  N10  2  0.33  0.67  0.9  1.0
  N  N11  2  0.37  0.2  0.34  1.0
  N  N12  2  0.37  0.24  0.54  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Co Co Co Co N N N N N N N N N N N N
Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Co Co Co Co N N N N N N N N N N N N 0 21 o o o 1 19 o o o 2 21 o o o 2 3 o o o 3 21 o o o 4 5 o o o 4 19 o o o 5 19 o o o 6 14 o o o 6 22 o o o 6 25 o o o 7 15 o o o 7 20 o o o 7 12 o o o 7 23 o o o 8 16 o o o 8 23 o o o 8 24 o o o 9 18 o o o 9 17 o o o 9 10 o o o 9 25 o o o 10 18 o o o 10 24 o o o 10 25 o o o 11 19 - o o 12 20 o o o 12 22 o o o 12 23 o o o 13 21 o o + 15 20 o o o 15 23 o o o 17 18 o o o 17 25 o o o 22 23 o o o 24 25 o o o 
Ca5(CoN3)2 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Ca5(CoN3)2 cluster. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one N(4) atom. The Ca(1)-N(4) bond length is 1.14 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one N(4) atom. The Ca(2)-N(4) bond length is 1.41 Å. In the third Ca site, Ca(3) is bonded in a single-bond geometry to one N(4) atom. The Ca(3)-N(4) bond length is 0.97 Å. In the fourth Ca site, Ca(4) is bonded in a 1-coordinate geometry to one N(1), one N(5), and one N(6) atom. The Ca(4)-N(1) bond length is 1.18 Å. The Ca(4)-N(5) bond length is 1.83 Å. The Ca(4)-N(6) bond length is 2.47 Å. In the fifth Ca site, Ca(5) is bonded in a 2-coordinate geometry to one Co(1), one N(2), one N(3), and one N(6) atom. The Ca(5)-Co(1) bond length is 1.25 Å. The Ca(5)-N(2) bond length is 0.93 Å. The Ca(5)-N(3) bond length is 0.87 Å. The Ca(5)-N(6) bond length is 2.02 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 3-coordinate geometry to one Ca(5), one N(3), one N(5), and one N(6) atom. The Co(1)-N(3) bond length is 1.36 Å. The Co(1)-N(5) bond length is 2.06 Å. The Co(1)-N(6) bond length is 2.26 Å. In the second Co site, Co(2) is bonded in a 2-coordinate geometry to one N(1) and one N(4) atom. The Co(2)-N(1) bond length is 1.90 Å. The Co(2)-N(4) bond length is 1.44 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Ca(4) and one Co(2) atom. In the second N site, N(2) is bonded in a single-bond geometry to one Ca(5) atom. In the third N site, N(3) is bonded in a single-bond geometry to one Ca(5) and one Co(1) atom. In the fourth N site, N(4) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one Co(2) atom. In the fifth N site, N(5) is bonded in a bent 150 degrees geometry to one Ca(4) and one Co(1) atom. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one Ca(4), one Ca(5), and one Co(1) atom.