The crystal structure described by K4Zr6Br18Fe crystallizes in the triclinic P-1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one Br(5), one Br(9), and two equivalent Br(3) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one Br(1), one Br(3), one Br(4), one Br(5), and two equivalent Br(9) atoms. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one Fe(1), one Br(2), one Br(4), one Br(7), one Br(8), and one Br(9) atom to form a mixture of edge and corner-sharing ZrFeBr5 octahedra. The corner-sharing octahedra are not tilted. In the second Zr site, Zr(2) is bonded to one Fe(1), one Br(1), one Br(5), one Br(6), one Br(7), and one Br(8) atom to form a mixture of edge and corner-sharing ZrFeBr5 octahedra. The corner-sharing octahedra are not tilted. In the third Zr site, Zr(3) is bonded to one Fe(1), one Br(1), one Br(2), one Br(3), one Br(4), and one Br(6) atom to form a mixture of edge and corner-sharing ZrFeBr5 octahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to two equivalent Zr(1), two equivalent Zr(2), and two equivalent Zr(3) atoms to form FeZr6 octahedra that share corners with two equivalent Br(9)K3Zr tetrahedra and corners with two equivalent Br(3)K3Zr trigonal pyramids. There are nine inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to one K(2), one Zr(2), and one Zr(3) atom. In the second Br site, Br(2) is bonded in an L-shaped geometry to one Zr(1) and one Zr(3) atom. In the third Br site, Br(3) is bonded to one K(2), two equivalent K(1), and one Zr(3) atom to form distorted BrK3Zr trigonal pyramids that share  a cornercorner with one Fe(1)Zr6 octahedra, corners with two equivalent Br(9)K3Zr tetrahedra,  an edgeedge with one Br(9)K3Zr tetrahedra, and  an edgeedge with one Br(3)K3Zr trigonal pyramid. The corner-sharing octahedral tilt angles are 1°. In the fourth Br site, Br(4) is bonded in a distorted L-shaped geometry to one K(2), one Zr(1), and one Zr(3) atom. In the fifth Br site, Br(5) is bonded in a trigonal planar geometry to one K(1), one K(2), and one Zr(2) atom. In the sixth Br site, Br(6) is bonded in an L-shaped geometry to one Zr(2) and one Zr(3) atom. In the seventh Br site, Br(7) is bonded in a distorted L-shaped geometry to one Zr(1) and one Zr(2) atom. In the eighth Br site, Br(8) is bonded in an L-shaped geometry to one Zr(1) and one Zr(2) atom. In the ninth Br site, Br(9) is bonded to one K(1), two equivalent K(2), and one Zr(1) atom to form distorted BrK3Zr tetrahedra that share  a cornercorner with one Fe(1)Zr6 octahedra, corners with two equivalent Br(3)K3Zr trigonal pyramids,  an edgeedge with one Br(9)K3Zr tetrahedra, and  an edgeedge with one Br(3)K3Zr trigonal pyramid. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF card [CIF]
data_K4Zr6FeBr18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.662
_cell_length_b   10.800
_cell_length_c   10.908
_cell_angle_alpha   118.528
_cell_angle_beta   100.033
_cell_angle_gamma   103.752
_symmetry_Int_Tables_number   1
_cell_volume   1009.110
_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
  K  K0  1  0.654  0.539  0.228  1.0
  K  K1  1  0.346  0.461  0.772  1.0
  K  K2  1  0.687  0.224  0.563  1.0
  K  K3  1  0.313  0.776  0.437  1.0
  Zr  Zr4  1  0.152  0.057  0.234  1.0
  Zr  Zr5  1  0.848  0.943  0.766  1.0
  Zr  Zr6  1  0.859  0.128  0.135  1.0
  Zr  Zr7  1  0.141  0.872  0.865  1.0
  Zr  Zr8  1  0.148  0.243  0.046  1.0
  Zr  Zr9  1  0.852  0.757  0.954  1.0
  Fe  Fe10  1  0.000  0.000  0.000  1.0
  Br  Br11  1  0.007  0.409  0.197  1.0
  Br  Br12  1  0.993  0.591  0.803  1.0
  Br  Br13  1  0.328  0.333  0.311  1.0
  Br  Br14  1  0.672  0.667  0.689  1.0
  Br  Br15  1  0.322  0.524  0.100  1.0
  Br  Br16  1  0.678  0.476  0.900  1.0
  Br  Br17  1  0.004  0.796  0.209  1.0
  Br  Br18  1  0.996  0.204  0.791  1.0
  Br  Br19  1  0.701  0.276  0.289  1.0
  Br  Br20  1  0.299  0.724  0.711  1.0
  Br  Br21  1  0.316  0.127  0.903  1.0
  Br  Br22  1  0.684  0.873  0.097  1.0
  Br  Br23  1  0.014  0.204  0.407  1.0
  Br  Br24  1  0.986  0.796  0.593  1.0
  Br  Br25  1  0.320  0.923  0.110  1.0
  Br  Br26  1  0.680  0.077  0.890  1.0
  Br  Br27  1  0.333  0.121  0.504  1.0
  Br  Br28  1  0.667  0.879  0.496  1.0
[/CIF]
.
The crystal structure described by K4Zr6Br18Fe crystallizes in the triclinic P-1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one Br(5), one Br(9), and two equivalent Br(3) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one Br(1), one Br(3), one Br(4), one Br(5), and two equivalent Br(9) atoms. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one Fe(1), one Br(2), one Br(4), one Br(7), one Br(8), and one Br(9) atom to form a mixture of edge and corner-sharing ZrFeBr5 octahedra. The corner-sharing octahedra are not tilted. In the second Zr site, Zr(2) is bonded to one Fe(1), one Br(1), one Br(5), one Br(6), one Br(7), and one Br(8) atom to form a mixture of edge and corner-sharing ZrFeBr5 octahedra. The corner-sharing octahedra are not tilted. In the third Zr site, Zr(3) is bonded to one Fe(1), one Br(1), one Br(2), one Br(3), one Br(4), and one Br(6) atom to form a mixture of edge and corner-sharing ZrFeBr5 octahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to two equivalent Zr(1), two equivalent Zr(2), and two equivalent Zr(3) atoms to form FeZr6 octahedra that share corners with two equivalent Br(9)K3Zr tetrahedra and corners with two equivalent Br(3)K3Zr trigonal pyramids. There are nine inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to one K(2), one Zr(2), and one Zr(3) atom. In the second Br site, Br(2) is bonded in an L-shaped geometry to one Zr(1) and one Zr(3) atom. In the third Br site, Br(3) is bonded to one K(2), two equivalent K(1), and one Zr(3) atom to form distorted BrK3Zr trigonal pyramids that share  a cornercorner with one Fe(1)Zr6 octahedra, corners with two equivalent Br(9)K3Zr tetrahedra,  an edgeedge with one Br(9)K3Zr tetrahedra, and  an edgeedge with one Br(3)K3Zr trigonal pyramid. The corner-sharing octahedral tilt angles are 1°. In the fourth Br site, Br(4) is bonded in a distorted L-shaped geometry to one K(2), one Zr(1), and one Zr(3) atom. In the fifth Br site, Br(5) is bonded in a trigonal planar geometry to one K(1), one K(2), and one Zr(2) atom. In the sixth Br site, Br(6) is bonded in an L-shaped geometry to one Zr(2) and one Zr(3) atom. In the seventh Br site, Br(7) is bonded in a distorted L-shaped geometry to one Zr(1) and one Zr(2) atom. In the eighth Br site, Br(8) is bonded in an L-shaped geometry to one Zr(1) and one Zr(2) atom. In the ninth Br site, Br(9) is bonded to one K(1), two equivalent K(2), and one Zr(1) atom to form distorted BrK3Zr tetrahedra that share  a cornercorner with one Fe(1)Zr6 octahedra, corners with two equivalent Br(3)K3Zr trigonal pyramids,  an edgeedge with one Br(9)K3Zr tetrahedra, and  an edgeedge with one Br(3)K3Zr trigonal pyramid. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF card [CIF]
data_K4Zr6FeBr18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.662
_cell_length_b   10.800
_cell_length_c   10.908
_cell_angle_alpha   118.528
_cell_angle_beta   100.033
_cell_angle_gamma   103.752
_symmetry_Int_Tables_number   1
_cell_volume   1009.110
_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
  K  K0  1  0.654  0.539  0.228  1.0
  K  K1  1  0.346  0.461  0.772  1.0
  K  K2  1  0.687  0.224  0.563  1.0
  K  K3  1  0.313  0.776  0.437  1.0
  Zr  Zr4  1  0.152  0.057  0.234  1.0
  Zr  Zr5  1  0.848  0.943  0.766  1.0
  Zr  Zr6  1  0.859  0.128  0.135  1.0
  Zr  Zr7  1  0.141  0.872  0.865  1.0
  Zr  Zr8  1  0.148  0.243  0.046  1.0
  Zr  Zr9  1  0.852  0.757  0.954  1.0
  Fe  Fe10  1  0.000  0.000  0.000  1.0
  Br  Br11  1  0.007  0.409  0.197  1.0
  Br  Br12  1  0.993  0.591  0.803  1.0
  Br  Br13  1  0.328  0.333  0.311  1.0
  Br  Br14  1  0.672  0.667  0.689  1.0
  Br  Br15  1  0.322  0.524  0.100  1.0
  Br  Br16  1  0.678  0.476  0.900  1.0
  Br  Br17  1  0.004  0.796  0.209  1.0
  Br  Br18  1  0.996  0.204  0.791  1.0
  Br  Br19  1  0.701  0.276  0.289  1.0
  Br  Br20  1  0.299  0.724  0.711  1.0
  Br  Br21  1  0.316  0.127  0.903  1.0
  Br  Br22  1  0.684  0.873  0.097  1.0
  Br  Br23  1  0.014  0.204  0.407  1.0
  Br  Br24  1  0.986  0.796  0.593  1.0
  Br  Br25  1  0.320  0.923  0.110  1.0
  Br  Br26  1  0.680  0.077  0.890  1.0
  Br  Br27  1  0.333  0.121  0.504  1.0
  Br  Br28  1  0.667  0.879  0.496  1.0
[/CIF]
.