The crystal structure described by CsNiF3 crystallizes in the trigonal R-3m 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 Ni(1)F6 octahedra, faces with eight equivalent Cs(2)F12 cuboctahedra, and faces with six equivalent Ni(2)F6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second Cs site, Cs(2) is bonded to three equivalent F(1) and nine equivalent F(2) atoms to form distorted CsF12 cuboctahedra that share corners with nine equivalent Cs(2)F12 cuboctahedra, corners with three equivalent Ni(2)F6 octahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with four equivalent Cs(1)F12 cuboctahedra, faces with three equivalent Ni(1)F6 octahedra, and faces with four equivalent Ni(2)F6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent F(2) atoms to form NiF6 octahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(2)F12 cuboctahedra, and faces with two equivalent Ni(2)F6 octahedra. In the second Ni site, Ni(2) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form NiF6 octahedra that share corners with three equivalent Cs(2)F12 cuboctahedra, corners with three equivalent Ni(2)F6 octahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Cs(2)F12 cuboctahedra, and  a faceface with one Ni(1)F6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Ni(2) atoms. In the second F site, F(2) is bonded in a distorted L-shaped geometry to one Cs(1), three equivalent Cs(2), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsNiF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.350
_cell_length_b   8.350
_cell_length_c   8.350
_cell_angle_alpha   43.787
_cell_angle_beta   43.787
_cell_angle_gamma   43.787
_symmetry_Int_Tables_number   1
_cell_volume   253.077
_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  0.000  0.000  0.000  1.0
  Cs  Cs1  1  0.215  0.215  0.215  1.0
  Cs  Cs2  1  0.785  0.785  0.785  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.379  0.379  0.379  1.0
  Ni  Ni5  1  0.621  0.621  0.621  1.0
  F  F6  1  0.500  0.500  0.000  1.0
  F  F7  1  0.500  0.000  0.500  1.0
  F  F8  1  0.000  0.500  0.500  1.0
  F  F9  1  0.276  0.701  0.701  1.0
  F  F10  1  0.701  0.701  0.276  1.0
  F  F11  1  0.701  0.276  0.701  1.0
  F  F12  1  0.299  0.724  0.299  1.0
  F  F13  1  0.724  0.299  0.299  1.0
  F  F14  1  0.299  0.299  0.724  1.0
[/CIF]
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The crystal structure described by CsNiF3 crystallizes in the trigonal R-3m 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 Ni(1)F6 octahedra, faces with eight equivalent Cs(2)F12 cuboctahedra, and faces with six equivalent Ni(2)F6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second Cs site, Cs(2) is bonded to three equivalent F(1) and nine equivalent F(2) atoms to form distorted CsF12 cuboctahedra that share corners with nine equivalent Cs(2)F12 cuboctahedra, corners with three equivalent Ni(2)F6 octahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with four equivalent Cs(1)F12 cuboctahedra, faces with three equivalent Ni(1)F6 octahedra, and faces with four equivalent Ni(2)F6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent F(2) atoms to form NiF6 octahedra that share corners with six equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(2)F12 cuboctahedra, and faces with two equivalent Ni(2)F6 octahedra. In the second Ni site, Ni(2) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form NiF6 octahedra that share corners with three equivalent Cs(2)F12 cuboctahedra, corners with three equivalent Ni(2)F6 octahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Cs(2)F12 cuboctahedra, and  a faceface with one Ni(1)F6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Ni(2) atoms. In the second F site, F(2) is bonded in a distorted L-shaped geometry to one Cs(1), three equivalent Cs(2), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsNiF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.350
_cell_length_b   8.350
_cell_length_c   8.350
_cell_angle_alpha   43.787
_cell_angle_beta   43.787
_cell_angle_gamma   43.787
_symmetry_Int_Tables_number   1
_cell_volume   253.077
_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  0.000  0.000  0.000  1.0
  Cs  Cs1  1  0.215  0.215  0.215  1.0
  Cs  Cs2  1  0.785  0.785  0.785  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.379  0.379  0.379  1.0
  Ni  Ni5  1  0.621  0.621  0.621  1.0
  F  F6  1  0.500  0.500  0.000  1.0
  F  F7  1  0.500  0.000  0.500  1.0
  F  F8  1  0.000  0.500  0.500  1.0
  F  F9  1  0.276  0.701  0.701  1.0
  F  F10  1  0.701  0.701  0.276  1.0
  F  F11  1  0.701  0.276  0.701  1.0
  F  F12  1  0.299  0.724  0.299  1.0
  F  F13  1  0.724  0.299  0.299  1.0
  F  F14  1  0.299  0.299  0.724  1.0
[/CIF]
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