The structure described by KZr6MnCl14 crystallizes in the orthorhombic Cmce space group. K(1) is bonded in a 8-coordinate geometry to two equivalent Cl(2), two equivalent Cl(4), and four equivalent Cl(5) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one Mn(1), one Cl(4), two equivalent Cl(1), and two equivalent Cl(5) atoms to form a mixture of corner and edge-sharing ZrMnCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. In the second Zr site, Zr(2) is bonded to one Mn(1), one Cl(1), one Cl(2), one Cl(3), one Cl(4), and one Cl(5) atom to form a mixture of corner and edge-sharing ZrMnCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. Mn(1) is bonded in an octahedral geometry to two equivalent Zr(1) and four equivalent Zr(2) atoms. There are five inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in an L-shaped geometry to one Zr(1) and one Zr(2) atom. In the second Cl site, Cl(2) is bonded in a distorted L-shaped geometry to one K(1) and two equivalent Zr(2) atoms. In the third Cl site, Cl(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Zr(2) atoms. In the fourth Cl site, Cl(4) is bonded in a distorted rectangular see-saw-like geometry to one K(1), one Zr(1), and two equivalent Zr(2) atoms. In the fifth Cl site, Cl(5) is bonded in a distorted L-shaped geometry to one K(1), one Zr(1), and one Zr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KZr6MnCl14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.887
_cell_length_b   9.887
_cell_length_c   12.034
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   95.921
_symmetry_Int_Tables_number   1
_cell_volume   1170.128
_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
  K  K0  1  0.500  0.500  0.000  1.0
  K  K1  1  0.000  0.000  0.500  1.0
  Zr  Zr2  1  0.349  0.349  0.390  1.0
  Zr  Zr3  1  0.651  0.651  0.610  1.0
  Zr  Zr4  1  0.151  0.151  0.890  1.0
  Zr  Zr5  1  0.849  0.849  0.110  1.0
  Zr  Zr6  1  0.952  0.191  0.118  1.0
  Zr  Zr7  1  0.048  0.809  0.882  1.0
  Zr  Zr8  1  0.548  0.309  0.618  1.0
  Zr  Zr9  1  0.691  0.452  0.382  1.0
  Zr  Zr10  1  0.452  0.691  0.382  1.0
  Zr  Zr11  1  0.309  0.548  0.618  1.0
  Zr  Zr12  1  0.809  0.048  0.882  1.0
  Zr  Zr13  1  0.191  0.952  0.118  1.0
  Mn  Mn14  1  0.000  0.000  0.000  1.0
  Mn  Mn15  1  0.500  0.500  0.500  1.0
  Cl  Cl16  1  0.117  0.363  0.007  1.0
  Cl  Cl17  1  0.883  0.637  0.993  1.0
  Cl  Cl18  1  0.383  0.137  0.507  1.0
  Cl  Cl19  1  0.863  0.617  0.493  1.0
  Cl  Cl20  1  0.617  0.863  0.493  1.0
  Cl  Cl21  1  0.137  0.383  0.507  1.0
  Cl  Cl22  1  0.637  0.883  0.993  1.0
  Cl  Cl23  1  0.363  0.117  0.007  1.0
  Cl  Cl24  1  0.750  0.250  0.000  1.0
  Cl  Cl25  1  0.250  0.750  0.000  1.0
  Cl  Cl26  1  0.750  0.250  0.500  1.0
  Cl  Cl27  1  0.250  0.750  0.500  1.0
  Cl  Cl28  1  0.900  0.400  0.250  1.0
  Cl  Cl29  1  0.100  0.600  0.750  1.0
  Cl  Cl30  1  0.600  0.100  0.750  1.0
  Cl  Cl31  1  0.400  0.900  0.250  1.0
  Cl  Cl32  1  0.155  0.155  0.259  1.0
  Cl  Cl33  1  0.845  0.845  0.741  1.0
  Cl  Cl34  1  0.345  0.345  0.759  1.0
  Cl  Cl35  1  0.655  0.655  0.241  1.0
  Cl  Cl36  1  0.291  0.536  0.253  1.0
  Cl  Cl37  1  0.709  0.464  0.747  1.0
  Cl  Cl38  1  0.209  0.964  0.753  1.0
  Cl  Cl39  1  0.036  0.791  0.247  1.0
  Cl  Cl40  1  0.791  0.036  0.247  1.0
  Cl  Cl41  1  0.964  0.209  0.753  1.0
  Cl  Cl42  1  0.464  0.709  0.747  1.0
  Cl  Cl43  1  0.536  0.291  0.253  1.0
[/CIF]
.
The structure described by KZr6MnCl14 crystallizes in the orthorhombic Cmce space group. K(1) is bonded in a 8-coordinate geometry to two equivalent Cl(2), two equivalent Cl(4), and four equivalent Cl(5) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one Mn(1), one Cl(4), two equivalent Cl(1), and two equivalent Cl(5) atoms to form a mixture of corner and edge-sharing ZrMnCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. In the second Zr site, Zr(2) is bonded to one Mn(1), one Cl(1), one Cl(2), one Cl(3), one Cl(4), and one Cl(5) atom to form a mixture of corner and edge-sharing ZrMnCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. Mn(1) is bonded in an octahedral geometry to two equivalent Zr(1) and four equivalent Zr(2) atoms. There are five inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in an L-shaped geometry to one Zr(1) and one Zr(2) atom. In the second Cl site, Cl(2) is bonded in a distorted L-shaped geometry to one K(1) and two equivalent Zr(2) atoms. In the third Cl site, Cl(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Zr(2) atoms. In the fourth Cl site, Cl(4) is bonded in a distorted rectangular see-saw-like geometry to one K(1), one Zr(1), and two equivalent Zr(2) atoms. In the fifth Cl site, Cl(5) is bonded in a distorted L-shaped geometry to one K(1), one Zr(1), and one Zr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KZr6MnCl14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.887
_cell_length_b   9.887
_cell_length_c   12.034
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   95.921
_symmetry_Int_Tables_number   1
_cell_volume   1170.128
_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
  K  K0  1  0.500  0.500  0.000  1.0
  K  K1  1  0.000  0.000  0.500  1.0
  Zr  Zr2  1  0.349  0.349  0.390  1.0
  Zr  Zr3  1  0.651  0.651  0.610  1.0
  Zr  Zr4  1  0.151  0.151  0.890  1.0
  Zr  Zr5  1  0.849  0.849  0.110  1.0
  Zr  Zr6  1  0.952  0.191  0.118  1.0
  Zr  Zr7  1  0.048  0.809  0.882  1.0
  Zr  Zr8  1  0.548  0.309  0.618  1.0
  Zr  Zr9  1  0.691  0.452  0.382  1.0
  Zr  Zr10  1  0.452  0.691  0.382  1.0
  Zr  Zr11  1  0.309  0.548  0.618  1.0
  Zr  Zr12  1  0.809  0.048  0.882  1.0
  Zr  Zr13  1  0.191  0.952  0.118  1.0
  Mn  Mn14  1  0.000  0.000  0.000  1.0
  Mn  Mn15  1  0.500  0.500  0.500  1.0
  Cl  Cl16  1  0.117  0.363  0.007  1.0
  Cl  Cl17  1  0.883  0.637  0.993  1.0
  Cl  Cl18  1  0.383  0.137  0.507  1.0
  Cl  Cl19  1  0.863  0.617  0.493  1.0
  Cl  Cl20  1  0.617  0.863  0.493  1.0
  Cl  Cl21  1  0.137  0.383  0.507  1.0
  Cl  Cl22  1  0.637  0.883  0.993  1.0
  Cl  Cl23  1  0.363  0.117  0.007  1.0
  Cl  Cl24  1  0.750  0.250  0.000  1.0
  Cl  Cl25  1  0.250  0.750  0.000  1.0
  Cl  Cl26  1  0.750  0.250  0.500  1.0
  Cl  Cl27  1  0.250  0.750  0.500  1.0
  Cl  Cl28  1  0.900  0.400  0.250  1.0
  Cl  Cl29  1  0.100  0.600  0.750  1.0
  Cl  Cl30  1  0.600  0.100  0.750  1.0
  Cl  Cl31  1  0.400  0.900  0.250  1.0
  Cl  Cl32  1  0.155  0.155  0.259  1.0
  Cl  Cl33  1  0.845  0.845  0.741  1.0
  Cl  Cl34  1  0.345  0.345  0.759  1.0
  Cl  Cl35  1  0.655  0.655  0.241  1.0
  Cl  Cl36  1  0.291  0.536  0.253  1.0
  Cl  Cl37  1  0.709  0.464  0.747  1.0
  Cl  Cl38  1  0.209  0.964  0.753  1.0
  Cl  Cl39  1  0.036  0.791  0.247  1.0
  Cl  Cl40  1  0.791  0.036  0.247  1.0
  Cl  Cl41  1  0.964  0.209  0.753  1.0
  Cl  Cl42  1  0.464  0.709  0.747  1.0
  Cl  Cl43  1  0.536  0.291  0.253  1.0
[/CIF]
.