The material described by CsCoF3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to one F(4), two equivalent F(2), three equivalent F(3), and six equivalent F(1) atoms to form distorted CsF12 cuboctahedra that share corners with nine equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Co(1)F6 octahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Cs(2)F12 cuboctahedra, faces with three equivalent Co(2)F6 octahedra, and faces with four equivalent Co(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Cs site, Cs(2) is bonded to two equivalent F(3), two equivalent F(4), four equivalent F(1), and four equivalent F(2) atoms to form CsF12 cuboctahedra that share corners with six equivalent Cs(2)F12 cuboctahedra, corners with six equivalent Co(2)F6 octahedra, faces with eight equivalent Cs(1)F12 cuboctahedra, and faces with six equivalent Co(1)F6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form CoF6 octahedra that share corners with three equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Co(1)F6 octahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with four equivalent Cs(1)F12 cuboctahedra, and  a faceface with one Co(2)F6 octahedra. The corner-sharing octahedra are not tilted. In the second Co site, Co(2) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form CoF6 octahedra that share corners with six equivalent Cs(2)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, and faces with two equivalent Co(1)F6 octahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted L-shaped geometry to one Cs(2), three equivalent Cs(1), one Co(1), and one Co(2) atom. In the second F site, F(2) is bonded in a distorted linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Co(1) atoms. In the third F site, F(3) is bonded in a distorted L-shaped geometry to one Cs(2), three equivalent Cs(1), one Co(1), and one Co(2) atom. In the fourth F site, F(4) is bonded in a distorted linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_CsCoF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.252
_cell_length_b   8.276
_cell_length_c   8.276
_cell_angle_alpha   43.904
_cell_angle_beta   43.982
_cell_angle_gamma   43.982
_symmetry_Int_Tables_number   1
_cell_volume   247.284
_cell_formula_units_Z   3
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  0.215  0.214  0.214  1.0
  Cs  Cs1  1  0.785  0.786  0.786  1.0
  Cs  Cs2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.379  0.378  0.378  1.0
  Co  Co4  1  0.621  0.622  0.622  1.0
  Co  Co5  1  0.500  0.500  0.500  1.0
  F  F6  1  0.701  0.272  0.704  1.0
  F  F7  1  0.299  0.728  0.296  1.0
  F  F8  1  0.500  0.000  0.500  1.0
  F  F9  1  0.271  0.704  0.704  1.0
  F  F10  1  0.299  0.296  0.728  1.0
  F  F11  1  0.000  0.500  0.500  1.0
  F  F12  1  0.701  0.704  0.272  1.0
  F  F13  1  0.729  0.296  0.296  1.0
  F  F14  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by CsCoF3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to one F(4), two equivalent F(2), three equivalent F(3), and six equivalent F(1) atoms to form distorted CsF12 cuboctahedra that share corners with nine equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Co(1)F6 octahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Cs(2)F12 cuboctahedra, faces with three equivalent Co(2)F6 octahedra, and faces with four equivalent Co(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Cs site, Cs(2) is bonded to two equivalent F(3), two equivalent F(4), four equivalent F(1), and four equivalent F(2) atoms to form CsF12 cuboctahedra that share corners with six equivalent Cs(2)F12 cuboctahedra, corners with six equivalent Co(2)F6 octahedra, faces with eight equivalent Cs(1)F12 cuboctahedra, and faces with six equivalent Co(1)F6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form CoF6 octahedra that share corners with three equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Co(1)F6 octahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with four equivalent Cs(1)F12 cuboctahedra, and  a faceface with one Co(2)F6 octahedra. The corner-sharing octahedra are not tilted. In the second Co site, Co(2) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form CoF6 octahedra that share corners with six equivalent Cs(2)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, and faces with two equivalent Co(1)F6 octahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted L-shaped geometry to one Cs(2), three equivalent Cs(1), one Co(1), and one Co(2) atom. In the second F site, F(2) is bonded in a distorted linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Co(1) atoms. In the third F site, F(3) is bonded in a distorted L-shaped geometry to one Cs(2), three equivalent Cs(1), one Co(1), and one Co(2) atom. In the fourth F site, F(4) is bonded in a distorted linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_CsCoF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.252
_cell_length_b   8.276
_cell_length_c   8.276
_cell_angle_alpha   43.904
_cell_angle_beta   43.982
_cell_angle_gamma   43.982
_symmetry_Int_Tables_number   1
_cell_volume   247.284
_cell_formula_units_Z   3
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  0.215  0.214  0.214  1.0
  Cs  Cs1  1  0.785  0.786  0.786  1.0
  Cs  Cs2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.379  0.378  0.378  1.0
  Co  Co4  1  0.621  0.622  0.622  1.0
  Co  Co5  1  0.500  0.500  0.500  1.0
  F  F6  1  0.701  0.272  0.704  1.0
  F  F7  1  0.299  0.728  0.296  1.0
  F  F8  1  0.500  0.000  0.500  1.0
  F  F9  1  0.271  0.704  0.704  1.0
  F  F10  1  0.299  0.296  0.728  1.0
  F  F11  1  0.000  0.500  0.500  1.0
  F  F12  1  0.701  0.704  0.272  1.0
  F  F13  1  0.729  0.296  0.296  1.0
  F  F14  1  0.500  0.500  0.000  1.0
[/CIF]
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