data_Ca5(CrN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   5.01
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   104.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5(CrN3)2
_chemical_formula_sum   'Ca5 Cr2 N6'
_cell_volume   214.66
_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  0.55  0.5  0.87  1.0
  Ca  Ca1  1  0.46  0.0  0.62  1.0
  Ca  Ca2  1  0.29  0.0  0.1  1.0
  Ca  Ca3  1  0.19  0.5  0.95  1.0
  Ca  Ca4  1  0.07  0.0  0.99  1.0
  Cr  Cr5  1  0.7  0.0  0.69  1.0
  Cr  Cr6  1  0.05  0.5  0.93  1.0
  N  N7  1  0.54  0.0  0.95  1.0
  N  N8  1  0.45  0.5  0.92  1.0
  N  N9  1  0.28  0.0  0.78  1.0
  N  N10  1  0.41  0.5  0.34  1.0
  N  N11  1  0.45  0.5  0.59  1.0
  N  N12  1  0.19  0.0  0.46  1.0

data_Ca5(CrN3)2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   6.42
_cell_length_b   5.01
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   104.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca5(CrN3)2
_chemical_formula_sum   'Ca5 Cr2 N6'
_cell_volume   214.66
_cell_formula_units_Z   1
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  1  0.07  0.0  0.99  1.0
  Ca  Ca1  1  0.19  0.5  0.95  1.0
  Ca  Ca2  1  0.29  0.0  0.1  1.0
  Ca  Ca3  1  0.46  0.0  0.62  1.0
  Ca  Ca4  1  0.55  0.5  0.87  1.0
  Cr  Cr5  1  0.05  0.5  0.93  1.0
  Cr  Cr6  1  0.7  0.0  0.69  1.0
  N  N7  1  0.19  0.0  0.46  1.0
  N  N8  1  0.28  0.0  0.78  1.0
  N  N9  1  0.41  0.5  0.34  1.0
  N  N10  1  0.45  0.5  0.59  1.0
  N  N11  1  0.45  0.5  0.92  1.0
  N  N12  1  0.54  0.0  0.95  1.0

Ca Ca Ca Ca Ca Cr Cr N N N N N N
Ca5(CrN3)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 distorted single-bond geometry to one N(2), one N(5), and two equivalent N(1) atoms. The Ca(1)-N(2) bond length is 0.77 Å. The Ca(1)-N(5) bond length is 1.83 Å. There is one shorter (2.56 Å) and one longer (2.60 Å) Ca(1)-N(1) bond length. In the second Ca site, Ca(2) is bonded in a 3-coordinate geometry to one Cr(1), one N(1), one N(3), and one N(6) atom. The Ca(2)-Cr(1) bond length is 1.50 Å. The Ca(2)-N(1) bond length is 2.24 Å. The Ca(2)-N(3) bond length is 1.79 Å. The Ca(2)-N(6) bond length is 1.80 Å. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one Ca(5), one N(1), one N(3), one N(6), and two equivalent N(4) atoms. The Ca(3)-Ca(5) bond length is 1.44 Å. The Ca(3)-N(1) bond length is 2.11 Å. The Ca(3)-N(3) bond length is 2.19 Å. The Ca(3)-N(6) bond length is 2.72 Å. There is one shorter (2.97 Å) and one longer (3.00 Å) Ca(3)-N(4) bond length. In the fourth Ca site, Ca(4) is bonded in a distorted linear geometry to one Cr(2), one N(2), and one N(4) atom. The Ca(4)-Cr(2) bond length is 0.85 Å. The Ca(4)-N(2) bond length is 1.79 Å. The Ca(4)-N(4) bond length is 2.71 Å. In the fifth Ca site, Ca(5) is bonded in a 5-coordinate geometry to one Ca(3), one Cr(1), two equivalent Cr(2), and one N(3) atom. The Ca(5)-Cr(1) bond length is 2.72 Å. There is one shorter (2.51 Å) and one longer (2.55 Å) Ca(5)-Cr(2) bond length. The Ca(5)-N(3) bond length is 2.19 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 1-coordinate geometry to one Ca(2), one Ca(5), and one N(1) atom. The Cr(1)-N(1) bond length is 2.28 Å. In the second Cr site, Cr(2) is bonded in a single-bond geometry to one Ca(4) and two equivalent Ca(5) atoms. There are six inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), one Cr(1), and one N(3) atom. The N(1)-N(3) bond length is 1.80 Å. In the second N site, N(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one Ca(4) atom. In the third N site, N(3) is bonded in a 1-coordinate geometry to one Ca(2), one Ca(3), one Ca(5), and one N(1) atom. In the fourth N site, N(4) is bonded in a 4-coordinate geometry to one Ca(4), two equivalent Ca(3), and one N(5) atom. The N(4)-N(5) bond length is 1.72 Å. In the fifth N site, N(5) is bonded in a distorted single-bond geometry to one Ca(1) and one N(4) atom. In the sixth N site, N(6) is bonded in a distorted single-bond geometry to one Ca(2) and one Ca(3) atom.