data_Ca3Ni3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   6.76
_cell_length_c   8.25
_cell_angle_alpha   107.99
_cell_angle_beta   106.54
_cell_angle_gamma   94.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Ni3N5
_chemical_formula_sum   'Ca6 Ni6 N10'
_cell_volume   279.56
_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  0.87  0.08  0.49  1.0
  Ca  Ca1  1  0.83  0.91  0.92  1.0
  Ca  Ca2  1  0.21  0.48  0.51  1.0
  Ca  Ca3  1  0.5  0.51  0.9  1.0
  Ca  Ca4  1  0.83  0.01  0.46  1.0
  Ca  Ca5  1  0.87  0.98  0.96  1.0
  Ni  Ni6  1  0.6  0.49  0.21  1.0
  Ni  Ni7  1  0.1  0.5  0.2  1.0
  Ni  Ni8  1  0.06  0.81  0.17  1.0
  Ni  Ni9  1  0.64  0.18  0.24  1.0
  Ni  Ni10  1  0.48  0.92  0.28  1.0
  Ni  Ni11  1  0.22  0.08  0.14  1.0
  N  N12  1  0.42  0.53  0.84  1.0
  N  N13  1  0.28  0.46  0.57  1.0
  N  N14  1  0.07  0.28  0.75  1.0
  N  N15  1  0.63  0.71  0.67  1.0
  N  N16  1  0.79  0.12  0.67  1.0
  N  N17  1  0.91  0.87  0.75  1.0
  N  N18  1  0.14  0.66  0.64  1.0
  N  N19  1  0.56  0.33  0.77  1.0
  N  N20  1  0.94  0.71  0.63  1.0
  N  N21  1  0.76  0.28  0.78  1.0

data_Ca3Ni3N5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.59
_cell_length_b   6.76
_cell_length_c   8.25
_cell_angle_alpha   107.99
_cell_angle_beta   106.54
_cell_angle_gamma   94.61
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca3Ni3N5
_chemical_formula_sum   'Ca6 Ni6 N10'
_cell_volume   279.56
_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  0.15  0.02  0.69  1.0
  Ca  Ca1  2  0.48  0.51  0.25  1.0
  Ca  Ca2  2  0.48  0.41  0.72  1.0
  Ni  Ni3  2  0.13  0.42  0.07  1.0
  Ni  Ni4  2  0.25  1.0  0.0  1.0
  Ni  Ni5  2  0.29  0.69  0.03  1.0
  N  N6  2  0.07  0.03  0.63  1.0
  N  N7  2  0.21  0.83  0.56  1.0
  N  N8  2  0.28  0.21  0.46  1.0
  N  N9  2  0.41  0.79  0.58  1.0
  N  N10  2  0.44  0.63  0.46  1.0

Ca Ca Ca Ca Ca Ca Ni Ni Ni Ni Ni Ni N N N N N N N N N N
Ca3Ni3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to one Ca(3), one Ni(2), one N(2), and one N(3) atom. The Ca(1)-Ca(3) bond length is 0.48 Å. The Ca(1)-Ni(2) bond length is 2.43 Å. The Ca(1)-N(2) bond length is 2.05 Å. The Ca(1)-N(3) bond length is 1.58 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Ni(1), one Ni(2), one N(1), and one N(4) atom. The Ca(2)-Ni(1) bond length is 2.51 Å. The Ca(2)-Ni(2) bond length is 3.33 Å. The Ca(2)-N(1) bond length is 0.59 Å. The Ca(2)-N(4) bond length is 1.51 Å. In the third Ca site, Ca(3) is bonded in a 2-coordinate geometry to one Ca(1), one Ni(3), two equivalent Ni(2), and one N(5) atom. The Ca(3)-Ni(3) bond length is 1.98 Å. There is one shorter (2.44 Å) and one longer (3.00 Å) Ca(3)-Ni(2) bond length. The Ca(3)-N(5) bond length is 2.85 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one Ca(2) and one Ni(2) atom. The Ni(1)-Ni(2) bond length is 2.21 Å. In the second Ni site, Ni(2) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ca(3), one Ni(1), and two equivalent Ni(3) atoms. There is one shorter (2.10 Å) and one longer (2.23 Å) Ni(2)-Ni(3) bond length. In the third Ni site, Ni(3) is bonded in a single-bond geometry to one Ca(3) and two equivalent Ni(2) atoms. There are five inequivalent N sites. In the first N site, N(1) is bonded in a single-bond geometry to one Ca(2) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Ca(1), one N(3), and one N(5) atom. The N(2)-N(3) bond length is 1.64 Å. The N(2)-N(5) bond length is 1.83 Å. In the third N site, N(3) is bonded in a 1-coordinate geometry to one Ca(1), one N(2), and one N(5) atom. The N(3)-N(5) bond length is 1.26 Å. In the fourth N site, N(4) is bonded in a distorted single-bond geometry to one Ca(2) and one N(5) atom. The N(4)-N(5) bond length is 1.18 Å. In the fifth N site, N(5) is bonded in a 4-coordinate geometry to one Ca(3), one N(2), one N(3), and one N(4) atom.