The structure described by Ca4MnN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(1), one N(3), one N(4), and two equivalent N(2) atoms to form distorted CaN5 trigonal bipyramids that share  a cornercorner with one Ca(3)N5 square pyramid, corners with three equivalent Mn(1)N4 tetrahedra, edges with two equivalent Ca(3)N5 square pyramids,  an edgeedge with one Mn(1)N4 tetrahedra, and  an edgeedge with one Ca(1)N5 trigonal bipyramid. In the second Ca site, Ca(2) is bonded in a rectangular see-saw-like geometry to two equivalent N(2) and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form distorted CaN5 square pyramids that share corners with three equivalent Mn(1)N4 tetrahedra,  a cornercorner with one Ca(1)N5 trigonal bipyramid, edges with two equivalent Ca(3)N5 square pyramids,  an edgeedge with one Mn(1)N4 tetrahedra, and edges with two equivalent Ca(1)N5 trigonal bipyramids. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to one N(2), one N(3), two equivalent N(1), and two equivalent N(4) atoms. Mn(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form MnN4 tetrahedra that share corners with three equivalent Ca(3)N5 square pyramids, corners with three equivalent Ca(1)N5 trigonal bipyramids,  an edgeedge with one Ca(3)N5 square pyramid, and  an edgeedge with one Ca(1)N5 trigonal bipyramid. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), and one Mn(1) atom to form a mixture of edge and corner-sharing NCa5Mn octahedra. The corner-sharing octahedral tilt angles range from 14-17°. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ca(4), two equivalent Ca(1), two equivalent Ca(2), and one Mn(1) atom. In the third N site, N(3) is bonded to one Ca(1), one Ca(3), one Ca(4), two equivalent Ca(2), and one Mn(1) atom to form a mixture of distorted edge and corner-sharing NCa5Mn octahedra. The corner-sharing octahedral tilt angles range from 14-17°. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), and one Mn(1) atom. is represented by the CIF card [CIF]
data_Ca4MnN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.942
_cell_length_b   5.976
_cell_length_c   8.727
_cell_angle_alpha   71.638
_cell_angle_beta   79.180
_cell_angle_gamma   68.767
_symmetry_Int_Tables_number   1
_cell_volume   273.202
_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  0.791  0.568  0.168  1.0
  Ca  Ca1  1  0.209  0.432  0.832  1.0
  Ca  Ca2  1  0.726  0.215  0.978  1.0
  Ca  Ca3  1  0.274  0.785  0.022  1.0
  Ca  Ca4  1  0.729  0.484  0.572  1.0
  Ca  Ca5  1  0.271  0.516  0.428  1.0
  Ca  Ca6  1  0.232  0.958  0.615  1.0
  Ca  Ca7  1  0.768  0.042  0.385  1.0
  Mn  Mn8  1  0.721  0.846  0.754  1.0
  Mn  Mn9  1  0.279  0.154  0.246  1.0
  N  N10  1  0.970  0.706  0.612  1.0
  N  N11  1  0.030  0.294  0.388  1.0
  N  N12  1  0.912  0.825  0.910  1.0
  N  N13  1  0.088  0.175  0.090  1.0
  N  N14  1  0.527  0.639  0.803  1.0
  N  N15  1  0.473  0.361  0.197  1.0
  N  N16  1  0.487  0.837  0.348  1.0
  N  N17  1  0.513  0.163  0.652  1.0
[/CIF]
.
The structure described by Ca4MnN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(1), one N(3), one N(4), and two equivalent N(2) atoms to form distorted CaN5 trigonal bipyramids that share  a cornercorner with one Ca(3)N5 square pyramid, corners with three equivalent Mn(1)N4 tetrahedra, edges with two equivalent Ca(3)N5 square pyramids,  an edgeedge with one Mn(1)N4 tetrahedra, and  an edgeedge with one Ca(1)N5 trigonal bipyramid. In the second Ca site, Ca(2) is bonded in a rectangular see-saw-like geometry to two equivalent N(2) and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form distorted CaN5 square pyramids that share corners with three equivalent Mn(1)N4 tetrahedra,  a cornercorner with one Ca(1)N5 trigonal bipyramid, edges with two equivalent Ca(3)N5 square pyramids,  an edgeedge with one Mn(1)N4 tetrahedra, and edges with two equivalent Ca(1)N5 trigonal bipyramids. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to one N(2), one N(3), two equivalent N(1), and two equivalent N(4) atoms. Mn(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form MnN4 tetrahedra that share corners with three equivalent Ca(3)N5 square pyramids, corners with three equivalent Ca(1)N5 trigonal bipyramids,  an edgeedge with one Ca(3)N5 square pyramid, and  an edgeedge with one Ca(1)N5 trigonal bipyramid. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), and one Mn(1) atom to form a mixture of edge and corner-sharing NCa5Mn octahedra. The corner-sharing octahedral tilt angles range from 14-17°. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ca(4), two equivalent Ca(1), two equivalent Ca(2), and one Mn(1) atom. In the third N site, N(3) is bonded to one Ca(1), one Ca(3), one Ca(4), two equivalent Ca(2), and one Mn(1) atom to form a mixture of distorted edge and corner-sharing NCa5Mn octahedra. The corner-sharing octahedral tilt angles range from 14-17°. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), and one Mn(1) atom. is represented by the CIF card [CIF]
data_Ca4MnN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.942
_cell_length_b   5.976
_cell_length_c   8.727
_cell_angle_alpha   71.638
_cell_angle_beta   79.180
_cell_angle_gamma   68.767
_symmetry_Int_Tables_number   1
_cell_volume   273.202
_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  0.791  0.568  0.168  1.0
  Ca  Ca1  1  0.209  0.432  0.832  1.0
  Ca  Ca2  1  0.726  0.215  0.978  1.0
  Ca  Ca3  1  0.274  0.785  0.022  1.0
  Ca  Ca4  1  0.729  0.484  0.572  1.0
  Ca  Ca5  1  0.271  0.516  0.428  1.0
  Ca  Ca6  1  0.232  0.958  0.615  1.0
  Ca  Ca7  1  0.768  0.042  0.385  1.0
  Mn  Mn8  1  0.721  0.846  0.754  1.0
  Mn  Mn9  1  0.279  0.154  0.246  1.0
  N  N10  1  0.970  0.706  0.612  1.0
  N  N11  1  0.030  0.294  0.388  1.0
  N  N12  1  0.912  0.825  0.910  1.0
  N  N13  1  0.088  0.175  0.090  1.0
  N  N14  1  0.527  0.639  0.803  1.0
  N  N15  1  0.473  0.361  0.197  1.0
  N  N16  1  0.487  0.837  0.348  1.0
  N  N17  1  0.513  0.163  0.652  1.0
[/CIF]
.