The material described by Ca7ZrN6 crystallizes in the orthorhombic Ibam space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CaN4 tetrahedra that share corners with two equivalent Zr(1)N4 tetrahedra and  an edgeedge with one Ca(1)N4 tetrahedra. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. Zr(1) is bonded to four equivalent N(1) atoms to form ZrN4 tetrahedra that share corners with four equivalent Ca(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and one Zr(1) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1) and four equivalent Ca(2) atoms. is represented by the CIF file [CIF]
data_Ca7ZrN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.396
_cell_length_b   9.367
_cell_length_c   9.367
_cell_angle_alpha   78.037
_cell_angle_beta   70.037
_cell_angle_gamma   70.037
_symmetry_Int_Tables_number   1
_cell_volume   493.156
_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  0.281  0.958  0.042  1.0
  Ca  Ca1  1  0.719  0.042  0.958  1.0
  Ca  Ca2  1  0.219  0.458  0.542  1.0
  Ca  Ca3  1  0.781  0.542  0.458  1.0
  Ca  Ca4  1  0.734  0.151  0.607  1.0
  Ca  Ca5  1  0.508  0.607  0.151  1.0
  Ca  Ca6  1  0.766  0.893  0.349  1.0
  Ca  Ca7  1  0.992  0.349  0.893  1.0
  Ca  Ca8  1  0.266  0.849  0.393  1.0
  Ca  Ca9  1  0.492  0.393  0.849  1.0
  Ca  Ca10  1  0.234  0.107  0.651  1.0
  Ca  Ca11  1  0.008  0.651  0.107  1.0
  Ca  Ca12  1  0.250  0.250  0.250  1.0
  Ca  Ca13  1  0.750  0.750  0.750  1.0
  Zr  Zr14  1  0.750  0.250  0.250  1.0
  Zr  Zr15  1  0.250  0.750  0.750  1.0
  N  N16  1  0.030  0.062  0.279  1.0
  N  N17  1  0.628  0.279  0.062  1.0
  N  N18  1  0.470  0.221  0.438  1.0
  N  N19  1  0.872  0.438  0.221  1.0
  N  N20  1  0.970  0.938  0.721  1.0
  N  N21  1  0.372  0.721  0.938  1.0
  N  N22  1  0.530  0.779  0.562  1.0
  N  N23  1  0.128  0.562  0.779  1.0
  N  N24  1  0.879  0.343  0.657  1.0
  N  N25  1  0.121  0.657  0.343  1.0
  N  N26  1  0.621  0.843  0.157  1.0
  N  N27  1  0.379  0.157  0.843  1.0
[/CIF]
.
The material described by Ca7ZrN6 crystallizes in the orthorhombic Ibam space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CaN4 tetrahedra that share corners with two equivalent Zr(1)N4 tetrahedra and  an edgeedge with one Ca(1)N4 tetrahedra. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. Zr(1) is bonded to four equivalent N(1) atoms to form ZrN4 tetrahedra that share corners with four equivalent Ca(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and one Zr(1) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1) and four equivalent Ca(2) atoms. is represented by the CIF file [CIF]
data_Ca7ZrN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.396
_cell_length_b   9.367
_cell_length_c   9.367
_cell_angle_alpha   78.037
_cell_angle_beta   70.037
_cell_angle_gamma   70.037
_symmetry_Int_Tables_number   1
_cell_volume   493.156
_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  0.281  0.958  0.042  1.0
  Ca  Ca1  1  0.719  0.042  0.958  1.0
  Ca  Ca2  1  0.219  0.458  0.542  1.0
  Ca  Ca3  1  0.781  0.542  0.458  1.0
  Ca  Ca4  1  0.734  0.151  0.607  1.0
  Ca  Ca5  1  0.508  0.607  0.151  1.0
  Ca  Ca6  1  0.766  0.893  0.349  1.0
  Ca  Ca7  1  0.992  0.349  0.893  1.0
  Ca  Ca8  1  0.266  0.849  0.393  1.0
  Ca  Ca9  1  0.492  0.393  0.849  1.0
  Ca  Ca10  1  0.234  0.107  0.651  1.0
  Ca  Ca11  1  0.008  0.651  0.107  1.0
  Ca  Ca12  1  0.250  0.250  0.250  1.0
  Ca  Ca13  1  0.750  0.750  0.750  1.0
  Zr  Zr14  1  0.750  0.250  0.250  1.0
  Zr  Zr15  1  0.250  0.750  0.750  1.0
  N  N16  1  0.030  0.062  0.279  1.0
  N  N17  1  0.628  0.279  0.062  1.0
  N  N18  1  0.470  0.221  0.438  1.0
  N  N19  1  0.872  0.438  0.221  1.0
  N  N20  1  0.970  0.938  0.721  1.0
  N  N21  1  0.372  0.721  0.938  1.0
  N  N22  1  0.530  0.779  0.562  1.0
  N  N23  1  0.128  0.562  0.779  1.0
  N  N24  1  0.879  0.343  0.657  1.0
  N  N25  1  0.121  0.657  0.343  1.0
  N  N26  1  0.621  0.843  0.157  1.0
  N  N27  1  0.379  0.157  0.843  1.0
[/CIF]
.