The material structure described by CsMnF3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to six equivalent F(1) and six equivalent F(2) atoms to form CsF12 cuboctahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, corners with six equivalent Cs(2)F12 cuboctahedra, faces with six equivalent Cs(2)F12 cuboctahedra, faces with two equivalent Mn(1)F6 octahedra, and faces with six equivalent Mn(2)F6 octahedra. In the second Cs site, Cs(2) is bonded to three equivalent F(2) and nine equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with three equivalent Cs(1)F12 cuboctahedra, corners with six equivalent Cs(2)F12 cuboctahedra, corners with three equivalent Mn(2)F6 octahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Cs(2)F12 cuboctahedra, faces with three equivalent Mn(1)F6 octahedra, and faces with four equivalent Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent F(1) atoms to form MnF6 octahedra that share corners with six equivalent Mn(2)F6 octahedra, faces with two equivalent Cs(1)F12 cuboctahedra, and faces with six equivalent Cs(2)F12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. In the second Mn site, Mn(2) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form MnF6 octahedra that share corners with three equivalent Cs(2)F12 cuboctahedra, corners with three equivalent Mn(1)F6 octahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Cs(2)F12 cuboctahedra, and  a faceface with one Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to one Cs(1), three equivalent Cs(2), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Mn(2) atoms to form a mixture of distorted face and corner-sharing FCs4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 9-60°. is represented by the CIF card [CIF]
data_CsMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.219
_cell_length_b   6.219
_cell_length_c   15.079
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   505.013
_cell_formula_units_Z   6
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
  Cs  Cs0  1  0.000  1.000  0.250  1.0
  Cs  Cs1  1  0.000  0.000  0.750  1.0
  Cs  Cs2  1  0.333  0.667  0.097  1.0
  Cs  Cs3  1  0.667  0.333  0.597  1.0
  Cs  Cs4  1  0.667  0.333  0.903  1.0
  Cs  Cs5  1  0.333  0.667  0.403  1.0
  Mn  Mn6  1  0.000  0.000  1.000  1.0
  Mn  Mn7  1  0.333  0.667  0.652  1.0
  Mn  Mn8  1  0.667  0.333  0.152  1.0
  Mn  Mn9  1  0.667  0.333  0.348  1.0
  Mn  Mn10  1  0.333  0.667  0.848  1.0
  Mn  Mn11  1  0.000  1.000  0.500  1.0
  F  F12  1  0.331  0.165  0.079  1.0
  F  F13  1  0.835  0.165  0.421  1.0
  F  F14  1  0.835  0.669  0.421  1.0
  F  F15  1  0.331  0.165  0.421  1.0
  F  F16  1  0.669  0.835  0.921  1.0
  F  F17  1  0.165  0.331  0.579  1.0
  F  F18  1  0.522  0.044  0.250  1.0
  F  F19  1  0.478  0.522  0.750  1.0
  F  F20  1  0.044  0.522  0.750  1.0
  F  F21  1  0.956  0.478  0.250  1.0
  F  F22  1  0.522  0.478  0.250  1.0
  F  F23  1  0.478  0.956  0.750  1.0
  F  F24  1  0.835  0.669  0.079  1.0
  F  F25  1  0.165  0.835  0.579  1.0
  F  F26  1  0.669  0.835  0.579  1.0
  F  F27  1  0.165  0.331  0.921  1.0
  F  F28  1  0.835  0.165  0.079  1.0
  F  F29  1  0.165  0.835  0.921  1.0
[/CIF]
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The material structure described by CsMnF3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to six equivalent F(1) and six equivalent F(2) atoms to form CsF12 cuboctahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, corners with six equivalent Cs(2)F12 cuboctahedra, faces with six equivalent Cs(2)F12 cuboctahedra, faces with two equivalent Mn(1)F6 octahedra, and faces with six equivalent Mn(2)F6 octahedra. In the second Cs site, Cs(2) is bonded to three equivalent F(2) and nine equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with three equivalent Cs(1)F12 cuboctahedra, corners with six equivalent Cs(2)F12 cuboctahedra, corners with three equivalent Mn(2)F6 octahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Cs(2)F12 cuboctahedra, faces with three equivalent Mn(1)F6 octahedra, and faces with four equivalent Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent F(1) atoms to form MnF6 octahedra that share corners with six equivalent Mn(2)F6 octahedra, faces with two equivalent Cs(1)F12 cuboctahedra, and faces with six equivalent Cs(2)F12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. In the second Mn site, Mn(2) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form MnF6 octahedra that share corners with three equivalent Cs(2)F12 cuboctahedra, corners with three equivalent Mn(1)F6 octahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Cs(2)F12 cuboctahedra, and  a faceface with one Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to one Cs(1), three equivalent Cs(2), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Mn(2) atoms to form a mixture of distorted face and corner-sharing FCs4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 9-60°. is represented by the CIF card [CIF]
data_CsMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.219
_cell_length_b   6.219
_cell_length_c   15.079
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   505.013
_cell_formula_units_Z   6
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
  Cs  Cs0  1  0.000  1.000  0.250  1.0
  Cs  Cs1  1  0.000  0.000  0.750  1.0
  Cs  Cs2  1  0.333  0.667  0.097  1.0
  Cs  Cs3  1  0.667  0.333  0.597  1.0
  Cs  Cs4  1  0.667  0.333  0.903  1.0
  Cs  Cs5  1  0.333  0.667  0.403  1.0
  Mn  Mn6  1  0.000  0.000  1.000  1.0
  Mn  Mn7  1  0.333  0.667  0.652  1.0
  Mn  Mn8  1  0.667  0.333  0.152  1.0
  Mn  Mn9  1  0.667  0.333  0.348  1.0
  Mn  Mn10  1  0.333  0.667  0.848  1.0
  Mn  Mn11  1  0.000  1.000  0.500  1.0
  F  F12  1  0.331  0.165  0.079  1.0
  F  F13  1  0.835  0.165  0.421  1.0
  F  F14  1  0.835  0.669  0.421  1.0
  F  F15  1  0.331  0.165  0.421  1.0
  F  F16  1  0.669  0.835  0.921  1.0
  F  F17  1  0.165  0.331  0.579  1.0
  F  F18  1  0.522  0.044  0.250  1.0
  F  F19  1  0.478  0.522  0.750  1.0
  F  F20  1  0.044  0.522  0.750  1.0
  F  F21  1  0.956  0.478  0.250  1.0
  F  F22  1  0.522  0.478  0.250  1.0
  F  F23  1  0.478  0.956  0.750  1.0
  F  F24  1  0.835  0.669  0.079  1.0
  F  F25  1  0.165  0.835  0.579  1.0
  F  F26  1  0.669  0.835  0.579  1.0
  F  F27  1  0.165  0.331  0.921  1.0
  F  F28  1  0.835  0.165  0.079  1.0
  F  F29  1  0.165  0.835  0.921  1.0
[/CIF]
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