data_Ca5(VN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   4.96
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   105.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5(VN3)2
_chemical_formula_sum   'Ca5 V2 N6'
_cell_volume   223.58
_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
  Ca  Ca0  1  0.7  0.0  0.7  1.0
  Ca  Ca1  1  0.19  0.48  0.04  1.0
  Ca  Ca2  1  0.81  0.48  0.75  1.0
  Ca  Ca3  1  0.15  0.0  0.29  1.0
  Ca  Ca4  1  0.49  0.0  0.76  1.0
  V  V5  1  0.58  0.48  0.89  1.0
  V  V6  1  0.04  0.0  0.0  1.0
  N  N7  1  0.53  0.0  0.17  1.0
  N  N8  1  0.28  0.48  0.51  1.0
  N  N9  1  0.58  0.0  0.92  1.0
  N  N10  1  0.13  0.48  0.94  1.0
  N  N11  1  0.04  0.0  0.81  1.0
  N  N12  1  0.13  0.48  0.16  1.0

data_Ca5(VN3)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.96
_cell_length_b   6.55
_cell_length_c   7.12
_cell_angle_alpha   105.01
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5(VN3)2
_chemical_formula_sum   'Ca5 V2 N6'
_cell_volume   223.58
_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
  Ca  Ca0  1  0.0  0.3  0.3  1.0
  Ca  Ca1  1  0.0  0.51  0.24  1.0
  Ca  Ca2  1  0.0  0.85  0.71  1.0
  Ca  Ca3  1  0.52  0.19  0.25  1.0
  Ca  Ca4  1  0.52  0.81  0.96  1.0
  V  V5  1  0.0  0.96  1.0  1.0
  V  V6  1  0.52  0.42  0.11  1.0
  N  N7  1  0.0  0.42  0.08  1.0
  N  N8  1  0.0  0.47  0.83  1.0
  N  N9  1  0.0  0.96  0.19  1.0
  N  N10  1  0.52  0.72  0.49  1.0
  N  N11  1  0.52  0.87  0.06  1.0
  N  N12  1  0.52  0.87  0.84  1.0

Ca Ca Ca Ca Ca V V N N N N N N
Ca5(VN3)2 crystallizes in the triclinic P1 space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 3-coordinate geometry to one Ca(5), one N(3), and one N(5) atom. The Ca(1)-Ca(5) bond length is 1.58 Å. The Ca(1)-N(3) bond length is 1.94 Å. The Ca(1)-N(5) bond length is 2.15 Å. In the second Ca site, Ca(2) is bonded in a bent 120 degrees geometry to one V(1), one N(4), and one N(6) atom. The Ca(2)-V(1) bond length is 3.03 Å. The Ca(2)-N(4) bond length is 0.70 Å. The Ca(2)-N(6) bond length is 1.05 Å. In the third Ca site, Ca(3) is bonded in a distorted bent 120 degrees geometry to one V(1) and one N(4) atom. The Ca(3)-V(1) bond length is 1.95 Å. The Ca(3)-N(4) bond length is 2.19 Å. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to one V(2), one N(1), two equivalent N(2), and two equivalent N(6) atoms. The Ca(4)-V(2) bond length is 2.00 Å. The Ca(4)-N(1) bond length is 2.86 Å. There is one shorter (2.87 Å) and one longer (3.01 Å) Ca(4)-N(2) bond length. There is one shorter (2.57 Å) and one longer (2.73 Å) Ca(4)-N(6) bond length. In the fifth Ca site, Ca(5) is bonded in a single-bond geometry to one Ca(1), two equivalent V(1), one N(3), and two equivalent N(2) atoms. There is one shorter (2.58 Å) and one longer (2.75 Å) Ca(5)-V(1) bond length. The Ca(5)-N(3) bond length is 1.14 Å. There is one shorter (3.07 Å) and one longer (3.20 Å) Ca(5)-N(2) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 7-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(5), one N(2), and two equivalent N(3) atoms. The V(1)-N(2) bond length is 2.88 Å. There is one shorter (2.41 Å) and one longer (2.58 Å) V(1)-N(3) bond length. In the second V site, V(2) is bonded in a distorted single-bond geometry to one Ca(4) and one N(5) atom. The V(2)-N(5) bond length is 1.39 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one Ca(4) and one N(3) atom. The N(1)-N(3) bond length is 1.90 Å. In the second N site, N(2) is bonded in a 5-coordinate geometry to two equivalent Ca(4), two equivalent Ca(5), and one V(1) atom. In the third N site, N(3) is bonded in a single-bond geometry to one Ca(1), one Ca(5), two equivalent V(1), and one N(1) atom. In the fourth N site, N(4) is bonded in a single-bond geometry to one Ca(2) and one Ca(3) atom. In the fifth N site, N(5) is bonded in a distorted single-bond geometry to one Ca(1) and one V(2) atom. In the sixth N site, N(6) is bonded in a single-bond geometry to one Ca(2) and two equivalent Ca(4) atoms.