The compound described by Na3ScF6 crystallizes in the cubic Fm-3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to twelve equivalent F(1) atoms to form distorted NaF12 cuboctahedra that share corners with twelve equivalent Na(1)F12 cuboctahedra, faces with six equivalent Na(1)F12 cuboctahedra, faces with four equivalent Na(2)F6 octahedra, and faces with four equivalent Sc(1)F6 octahedra. In the second Na site, Na(2) is bonded to six equivalent F(1) atoms to form NaF6 octahedra that share corners with six equivalent Sc(1)F6 octahedra and faces with eight equivalent Na(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Sc(1) is bonded to six equivalent F(1) atoms to form ScF6 octahedra that share corners with six equivalent Na(2)F6 octahedra and faces with eight equivalent Na(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a linear geometry to one Na(2), four equivalent Na(1), and one Sc(1) atom. is represented by the CIF card [CIF]
data_Na3ScF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.961
_cell_length_b   5.961
_cell_length_c   5.961
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   149.803
_cell_formula_units_Z   1
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
  Na  Na0  1  0.750  0.750  0.750  1.0
  Na  Na1  1  0.250  0.250  0.250  1.0
  Na  Na2  1  0.500  0.500  0.500  1.0
  Sc  Sc3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.761  0.239  0.239  1.0
  F  F5  1  0.239  0.239  0.761  1.0
  F  F6  1  0.239  0.761  0.761  1.0
  F  F7  1  0.239  0.761  0.239  1.0
  F  F8  1  0.761  0.239  0.761  1.0
  F  F9  1  0.761  0.761  0.239  1.0
[/CIF]
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The compound described by Na3ScF6 crystallizes in the cubic Fm-3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to twelve equivalent F(1) atoms to form distorted NaF12 cuboctahedra that share corners with twelve equivalent Na(1)F12 cuboctahedra, faces with six equivalent Na(1)F12 cuboctahedra, faces with four equivalent Na(2)F6 octahedra, and faces with four equivalent Sc(1)F6 octahedra. In the second Na site, Na(2) is bonded to six equivalent F(1) atoms to form NaF6 octahedra that share corners with six equivalent Sc(1)F6 octahedra and faces with eight equivalent Na(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Sc(1) is bonded to six equivalent F(1) atoms to form ScF6 octahedra that share corners with six equivalent Na(2)F6 octahedra and faces with eight equivalent Na(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a linear geometry to one Na(2), four equivalent Na(1), and one Sc(1) atom. is represented by the CIF card [CIF]
data_Na3ScF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.961
_cell_length_b   5.961
_cell_length_c   5.961
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   149.803
_cell_formula_units_Z   1
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
  Na  Na0  1  0.750  0.750  0.750  1.0
  Na  Na1  1  0.250  0.250  0.250  1.0
  Na  Na2  1  0.500  0.500  0.500  1.0
  Sc  Sc3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.761  0.239  0.239  1.0
  F  F5  1  0.239  0.239  0.761  1.0
  F  F6  1  0.239  0.761  0.761  1.0
  F  F7  1  0.239  0.761  0.239  1.0
  F  F8  1  0.761  0.239  0.761  1.0
  F  F9  1  0.761  0.761  0.239  1.0
[/CIF]
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