data_KMnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   7.5
_cell_length_c   7.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnF4
_chemical_formula_sum   'K4 Mn4 F16'
_cell_volume   314.3
_cell_formula_units_Z   4
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  K16  1  0.89  0.04  0.91  1.0
  K  K17  1  0.87  0.2  0.7  1.0
  K  K18  1  0.62  0.29  0.88  1.0
  K  K19  1  0.6  0.46  0.67  1.0
  Mn  Mn20  1  0.98  0.0  0.79  1.0
  Mn  Mn21  1  0.0  0.0  0.0  1.0
  Mn  Mn22  1  0.98  0.75  0.79  1.0
  Mn  Mn23  1  0.0  0.75  0.0  1.0
  F  F0  1  0.94  0.59  0.99  1.0
  F  F1  1  0.92  0.16  0.78  1.0
  F  F2  1  0.81  0.52  0.0  1.0
  F  F3  1  0.79  0.73  0.79  1.0
  F  F4  1  0.86  0.61  0.34  1.0
  F  F5  1  0.83  0.13  0.13  1.0
  F  F6  1  0.87  0.53  0.52  1.0
  F  F7  1  0.85  0.22  0.31  1.0
  F  F8  1  0.64  0.28  0.27  1.0
  F  F9  1  0.62  0.97  0.06  1.0
  F  F10  1  0.65  0.36  0.45  1.0
  F  F11  1  0.63  0.88  0.24  1.0
  F  F12  1  0.68  0.98  0.58  1.0
  F  F13  1  0.7  0.77  0.79  1.0
  F  F14  1  0.56  0.34  0.8  1.0
  F  F15  1  0.54  0.91  0.59  1.0

data_KMnF4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.53
_cell_length_b   7.5
_cell_length_c   7.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnF4
_chemical_formula_sum   'K4 Mn4 F16'
_cell_volume   314.3
_cell_formula_units_Z   4
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  0.6  0.46  0.67  1.0
  K  K1  1  0.62  0.29  0.88  1.0
  K  K2  1  0.87  0.2  0.7  1.0
  K  K3  1  0.89  0.04  0.91  1.0
  Mn  Mn4  1  -0.0  0.75  0.0  1.0
  Mn  Mn5  1  0.0  0.0  0.0  1.0
  Mn  Mn6  1  0.98  0.0  0.79  1.0
  Mn  Mn7  1  0.98  0.75  0.79  1.0
  F  F8  1  0.54  0.91  0.59  1.0
  F  F9  1  0.56  0.34  0.8  1.0
  F  F10  1  0.62  0.97  0.06  1.0
  F  F11  1  0.63  0.88  0.24  1.0
  F  F12  1  0.64  0.28  0.27  1.0
  F  F13  1  0.65  0.36  0.45  1.0
  F  F14  1  0.68  0.98  0.58  1.0
  F  F15  1  0.7  0.77  0.79  1.0
  F  F16  1  0.79  0.73  0.79  1.0
  F  F17  1  0.81  0.52  0.0  1.0
  F  F18  1  0.83  0.13  0.13  1.0
  F  F19  1  0.85  0.22  0.31  1.0
  F  F20  1  0.86  0.61  0.34  1.0
  F  F21  1  0.87  0.53  0.52  1.0
  F  F22  1  0.92  0.16  0.78  1.0
  F  F23  1  0.94  0.59  0.99  1.0

K K K K Mn Mn Mn Mn F F F F F F F F F F F F F F F F
K K K K Mn Mn Mn Mn F F F F F F F F F F F F F F F F 0 4 o o o 0 5 + o + 0 13 o o + 1 9 o o o 2 22 o o o 3 22 o o o 3 18 o o o 4 9 o o o 5 13 - o o 6 11 o o o 7 8 - o - 8 10 o o + 11 21 o o o 12 14 o o o 13 17 o - o 13 16 o o o 13 15 o o o 14 18 o o o 15 16 o o o 15 18 o o o 16 18 o o o 17 19 o o o 20 23 o o o 
KMnF4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one 7782-41-4 molecule, one K2MnF6 cluster, one KMnF3 cluster, and one MnF2 cluster. In the K2MnF6 cluster, there are two inequivalent K sites. In the first K site, K(3) is bonded in a single-bond geometry to one F(15) and one F(3) atom. The K(3)-F(15) bond length is 0.75 Å. The K(3)-F(3) bond length is 2.17 Å. In the second K site, K(4) is bonded in a 3-coordinate geometry to one F(11), one F(15), and one F(7) atom. The K(4)-F(11) bond length is 1.85 Å. The K(4)-F(15) bond length is 1.35 Å. The K(4)-F(7) bond length is 1.96 Å. Mn(4) is bonded in a single-bond geometry to one F(1) atom. The Mn(4)-F(1) bond length is 1.23 Å. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Mn(4) and one F(3) atom. The F(1)-F(3) bond length is 0.93 Å. In the second F site, F(3) is bonded in a distorted bent 150 degrees geometry to one K(3) and one F(1) atom. In the third F site, F(5) is bonded in a single-bond geometry to one F(7) atom. The F(5)-F(7) bond length is 1.50 Å. In the fourth F site, F(7) is bonded in a distorted single-bond geometry to one K(4) and one F(5) atom. In the fifth F site, F(11) is bonded in a distorted single-bond geometry to one K(4) atom. In the sixth F site, F(15) is bonded in a distorted bent 150 degrees geometry to one K(3) and one K(4) atom. In the KMnF3 cluster, there are two inequivalent K sites. In the first K site, K(1) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), one F(10), one F(2), and one F(6) atom. The K(1)-Mn(1) bond length is 1.08 Å. The K(1)-Mn(2) bond length is 0.97 Å. The K(1)-F(10) bond length is 1.96 Å. The K(1)-F(2) bond length is 1.35 Å. The K(1)-F(6) bond length is 1.85 Å. In the second K site, K(2) is bonded in a single-bond geometry to one F(13) and one F(2) atom. The K(2)-F(13) bond length is 2.17 Å. The K(2)-F(2) bond length is 0.75 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to one K(1), one F(13), and one F(2) atom. The Mn(1)-F(13) bond length is 2.31 Å. The Mn(1)-F(2) bond length is 1.23 Å. In the second Mn site, Mn(2) is bonded in a distorted single-bond geometry to one K(1) and one F(6) atom. The Mn(2)-F(6) bond length is 1.70 Å. There are six inequivalent F sites. In the first F site, F(2) is bonded in a 3-coordinate geometry to one K(1), one K(2), and one Mn(1) atom. In the second F site, F(6) is bonded in a 2-coordinate geometry to one K(1) and one Mn(2) atom. In the third F site, F(10) is bonded in a distorted single-bond geometry to one K(1) and one F(12) atom. The F(10)-F(12) bond length is 1.50 Å. In the fourth F site, F(12) is bonded in a single-bond geometry to one F(10) atom. In the fifth F site, F(13) is bonded in a 3-coordinate geometry to one K(2), one Mn(1), and one F(16) atom. The F(13)-F(16) bond length is 0.93 Å. In the sixth F site, F(16) is bonded in a single-bond geometry to one F(13) atom. In the MnF2 cluster, Mn(3) is bonded in a single-bond geometry to one F(4) atom. The Mn(3)-F(4) bond length is 1.06 Å. There are two inequivalent F sites. In the first F site, F(4) is bonded in a distorted single-bond geometry to one Mn(3) and one F(14) atom. The F(4)-F(14) bond length is 0.58 Å. In the second F site, F(14) is bonded in a single-bond geometry to one F(4) atom.