The material described by CaW6NCl18 crystallizes in the hexagonal P6_3/m space group. Ca(1) is bonded to six equivalent Cl(4) atoms to form CaCl6 octahedra that share corners with six equivalent W(1)NCl5 octahedra. The corner-sharing octahedral tilt angles are 48°. W(1) is bonded to one N(1), one Cl(1), one Cl(3), one Cl(4), and two equivalent Cl(2) atoms to form distorted WNCl5 octahedra that share  a cornercorner with one Ca(1)Cl6 octahedra, corners with two equivalent W(1)NCl5 octahedra, edges with two equivalent W(1)NCl5 octahedra, and  a faceface with one W(1)NCl5 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. N(1) is bonded in a distorted pentagonal pyramidal geometry to six equivalent W(1) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(3) is bonded in an L-shaped geometry to two equivalent W(1) atoms. In the second Cl site, Cl(4) is bonded in a bent 120 degrees geometry to one Ca(1) and one W(1) atom. In the third Cl site, Cl(1) is bonded in a distorted L-shaped geometry to two equivalent W(1) atoms. In the fourth Cl site, Cl(2) is bonded in a 2-coordinate geometry to two equivalent W(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaW6NCl18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.085
_cell_length_b   9.085
_cell_length_c   18.193
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1300.415
_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  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.500  1.0
  W  W2  1  0.816  0.299  0.835  1.0
  W  W3  1  0.184  0.701  0.165  1.0
  W  W4  1  0.483  0.184  0.835  1.0
  W  W5  1  0.184  0.701  0.335  1.0
  W  W6  1  0.517  0.816  0.165  1.0
  W  W7  1  0.816  0.299  0.665  1.0
  W  W8  1  0.701  0.517  0.835  1.0
  W  W9  1  0.517  0.816  0.335  1.0
  W  W10  1  0.299  0.483  0.165  1.0
  W  W11  1  0.483  0.184  0.665  1.0
  W  W12  1  0.299  0.483  0.335  1.0
  W  W13  1  0.701  0.517  0.665  1.0
  N  N14  1  0.667  0.333  0.750  1.0
  N  N15  1  0.333  0.667  0.250  1.0
  Cl  Cl16  1  0.531  0.584  0.750  1.0
  Cl  Cl17  1  0.469  0.416  0.250  1.0
  Cl  Cl18  1  0.053  0.469  0.750  1.0
  Cl  Cl19  1  0.947  0.531  0.250  1.0
  Cl  Cl20  1  0.416  0.947  0.750  1.0
  Cl  Cl21  1  0.584  0.053  0.250  1.0
  Cl  Cl22  1  0.624  0.107  0.927  1.0
  Cl  Cl23  1  0.376  0.893  0.073  1.0
  Cl  Cl24  1  0.483  0.376  0.927  1.0
  Cl  Cl25  1  0.376  0.893  0.427  1.0
  Cl  Cl26  1  0.517  0.624  0.073  1.0
  Cl  Cl27  1  0.624  0.107  0.573  1.0
  Cl  Cl28  1  0.893  0.517  0.927  1.0
  Cl  Cl29  1  0.517  0.624  0.427  1.0
  Cl  Cl30  1  0.107  0.483  0.073  1.0
  Cl  Cl31  1  0.483  0.376  0.573  1.0
  Cl  Cl32  1  0.107  0.483  0.427  1.0
  Cl  Cl33  1  0.893  0.517  0.573  1.0
  Cl  Cl34  1  0.798  0.081  0.750  1.0
  Cl  Cl35  1  0.202  0.919  0.250  1.0
  Cl  Cl36  1  0.283  0.202  0.750  1.0
  Cl  Cl37  1  0.717  0.798  0.250  1.0
  Cl  Cl38  1  0.919  0.717  0.750  1.0
  Cl  Cl39  1  0.081  0.283  0.250  1.0
  Cl  Cl40  1  0.746  0.776  0.902  1.0
  Cl  Cl41  1  0.254  0.224  0.098  1.0
  Cl  Cl42  1  0.030  0.254  0.902  1.0
  Cl  Cl43  1  0.254  0.224  0.402  1.0
  Cl  Cl44  1  0.970  0.746  0.098  1.0
  Cl  Cl45  1  0.746  0.776  0.598  1.0
  Cl  Cl46  1  0.224  0.970  0.902  1.0
  Cl  Cl47  1  0.970  0.746  0.402  1.0
  Cl  Cl48  1  0.776  0.030  0.098  1.0
  Cl  Cl49  1  0.030  0.254  0.598  1.0
  Cl  Cl50  1  0.776  0.030  0.402  1.0
  Cl  Cl51  1  0.224  0.970  0.598  1.0
[/CIF]
.
The material described by CaW6NCl18 crystallizes in the hexagonal P6_3/m space group. Ca(1) is bonded to six equivalent Cl(4) atoms to form CaCl6 octahedra that share corners with six equivalent W(1)NCl5 octahedra. The corner-sharing octahedral tilt angles are 48°. W(1) is bonded to one N(1), one Cl(1), one Cl(3), one Cl(4), and two equivalent Cl(2) atoms to form distorted WNCl5 octahedra that share  a cornercorner with one Ca(1)Cl6 octahedra, corners with two equivalent W(1)NCl5 octahedra, edges with two equivalent W(1)NCl5 octahedra, and  a faceface with one W(1)NCl5 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. N(1) is bonded in a distorted pentagonal pyramidal geometry to six equivalent W(1) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(3) is bonded in an L-shaped geometry to two equivalent W(1) atoms. In the second Cl site, Cl(4) is bonded in a bent 120 degrees geometry to one Ca(1) and one W(1) atom. In the third Cl site, Cl(1) is bonded in a distorted L-shaped geometry to two equivalent W(1) atoms. In the fourth Cl site, Cl(2) is bonded in a 2-coordinate geometry to two equivalent W(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaW6NCl18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.085
_cell_length_b   9.085
_cell_length_c   18.193
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1300.415
_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  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.500  1.0
  W  W2  1  0.816  0.299  0.835  1.0
  W  W3  1  0.184  0.701  0.165  1.0
  W  W4  1  0.483  0.184  0.835  1.0
  W  W5  1  0.184  0.701  0.335  1.0
  W  W6  1  0.517  0.816  0.165  1.0
  W  W7  1  0.816  0.299  0.665  1.0
  W  W8  1  0.701  0.517  0.835  1.0
  W  W9  1  0.517  0.816  0.335  1.0
  W  W10  1  0.299  0.483  0.165  1.0
  W  W11  1  0.483  0.184  0.665  1.0
  W  W12  1  0.299  0.483  0.335  1.0
  W  W13  1  0.701  0.517  0.665  1.0
  N  N14  1  0.667  0.333  0.750  1.0
  N  N15  1  0.333  0.667  0.250  1.0
  Cl  Cl16  1  0.531  0.584  0.750  1.0
  Cl  Cl17  1  0.469  0.416  0.250  1.0
  Cl  Cl18  1  0.053  0.469  0.750  1.0
  Cl  Cl19  1  0.947  0.531  0.250  1.0
  Cl  Cl20  1  0.416  0.947  0.750  1.0
  Cl  Cl21  1  0.584  0.053  0.250  1.0
  Cl  Cl22  1  0.624  0.107  0.927  1.0
  Cl  Cl23  1  0.376  0.893  0.073  1.0
  Cl  Cl24  1  0.483  0.376  0.927  1.0
  Cl  Cl25  1  0.376  0.893  0.427  1.0
  Cl  Cl26  1  0.517  0.624  0.073  1.0
  Cl  Cl27  1  0.624  0.107  0.573  1.0
  Cl  Cl28  1  0.893  0.517  0.927  1.0
  Cl  Cl29  1  0.517  0.624  0.427  1.0
  Cl  Cl30  1  0.107  0.483  0.073  1.0
  Cl  Cl31  1  0.483  0.376  0.573  1.0
  Cl  Cl32  1  0.107  0.483  0.427  1.0
  Cl  Cl33  1  0.893  0.517  0.573  1.0
  Cl  Cl34  1  0.798  0.081  0.750  1.0
  Cl  Cl35  1  0.202  0.919  0.250  1.0
  Cl  Cl36  1  0.283  0.202  0.750  1.0
  Cl  Cl37  1  0.717  0.798  0.250  1.0
  Cl  Cl38  1  0.919  0.717  0.750  1.0
  Cl  Cl39  1  0.081  0.283  0.250  1.0
  Cl  Cl40  1  0.746  0.776  0.902  1.0
  Cl  Cl41  1  0.254  0.224  0.098  1.0
  Cl  Cl42  1  0.030  0.254  0.902  1.0
  Cl  Cl43  1  0.254  0.224  0.402  1.0
  Cl  Cl44  1  0.970  0.746  0.098  1.0
  Cl  Cl45  1  0.746  0.776  0.598  1.0
  Cl  Cl46  1  0.224  0.970  0.902  1.0
  Cl  Cl47  1  0.970  0.746  0.402  1.0
  Cl  Cl48  1  0.776  0.030  0.098  1.0
  Cl  Cl49  1  0.030  0.254  0.598  1.0
  Cl  Cl50  1  0.776  0.030  0.402  1.0
  Cl  Cl51  1  0.224  0.970  0.598  1.0
[/CIF]
.