The material described by CsSbClF3 crystallizes in the tetragonal I-42m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to four equivalent Cl(1), two equivalent F(2), and four equivalent F(1) atoms. In the second Cs site, Cs(2) is bonded in a 12-coordinate geometry to four equivalent Cl(1), four equivalent F(1), and four equivalent F(2) atoms. Sb(1) is bonded in a 3-coordinate geometry to two equivalent Cl(1), one F(2), and two equivalent F(1) atoms. Cl(1) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Sb(1) atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Sb2 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one Sb(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one Sb(1) atom. is represented by the CIF card [CIF]
data_CsSbClF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.270
_cell_length_b   9.270
_cell_length_c   9.270
_cell_angle_alpha   115.035
_cell_angle_beta   115.035
_cell_angle_gamma   98.839
_symmetry_Int_Tables_number   1
_cell_volume   597.791
_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
  Cs  Cs0  1  0.696  0.696  0.000  1.0
  Cs  Cs1  1  0.750  0.250  0.500  1.0
  Cs  Cs2  1  0.250  0.750  0.500  1.0
  Cs  Cs3  1  0.304  0.304  0.000  1.0
  Sb  Sb4  1  0.746  0.166  0.000  1.0
  Sb  Sb5  1  0.166  0.746  0.000  1.0
  Sb  Sb6  1  0.834  0.834  0.579  1.0
  Sb  Sb7  1  0.254  0.254  0.421  1.0
  Cl  Cl8  1  0.500  0.790  0.290  1.0
  Cl  Cl9  1  0.790  0.500  0.290  1.0
  Cl  Cl10  1  0.210  0.500  0.710  1.0
  Cl  Cl11  1  0.500  0.210  0.710  1.0
  F  F12  1  0.893  0.088  0.748  1.0
  F  F13  1  0.340  0.145  0.252  1.0
  F  F14  1  0.088  0.893  0.748  1.0
  F  F15  1  0.855  0.107  0.195  1.0
  F  F16  1  0.912  0.660  0.805  1.0
  F  F17  1  0.107  0.855  0.195  1.0
  F  F18  1  0.660  0.912  0.805  1.0
  F  F19  1  0.465  0.465  0.557  1.0
  F  F20  1  0.909  0.909  0.443  1.0
  F  F21  1  0.091  0.535  0.000  1.0
  F  F22  1  0.535  0.091  0.000  1.0
  F  F23  1  0.145  0.340  0.252  1.0
[/CIF]
.
The material described by CsSbClF3 crystallizes in the tetragonal I-42m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to four equivalent Cl(1), two equivalent F(2), and four equivalent F(1) atoms. In the second Cs site, Cs(2) is bonded in a 12-coordinate geometry to four equivalent Cl(1), four equivalent F(1), and four equivalent F(2) atoms. Sb(1) is bonded in a 3-coordinate geometry to two equivalent Cl(1), one F(2), and two equivalent F(1) atoms. Cl(1) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Sb(1) atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Sb2 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), and one Sb(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one Sb(1) atom. is represented by the CIF card [CIF]
data_CsSbClF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.270
_cell_length_b   9.270
_cell_length_c   9.270
_cell_angle_alpha   115.035
_cell_angle_beta   115.035
_cell_angle_gamma   98.839
_symmetry_Int_Tables_number   1
_cell_volume   597.791
_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
  Cs  Cs0  1  0.696  0.696  0.000  1.0
  Cs  Cs1  1  0.750  0.250  0.500  1.0
  Cs  Cs2  1  0.250  0.750  0.500  1.0
  Cs  Cs3  1  0.304  0.304  0.000  1.0
  Sb  Sb4  1  0.746  0.166  0.000  1.0
  Sb  Sb5  1  0.166  0.746  0.000  1.0
  Sb  Sb6  1  0.834  0.834  0.579  1.0
  Sb  Sb7  1  0.254  0.254  0.421  1.0
  Cl  Cl8  1  0.500  0.790  0.290  1.0
  Cl  Cl9  1  0.790  0.500  0.290  1.0
  Cl  Cl10  1  0.210  0.500  0.710  1.0
  Cl  Cl11  1  0.500  0.210  0.710  1.0
  F  F12  1  0.893  0.088  0.748  1.0
  F  F13  1  0.340  0.145  0.252  1.0
  F  F14  1  0.088  0.893  0.748  1.0
  F  F15  1  0.855  0.107  0.195  1.0
  F  F16  1  0.912  0.660  0.805  1.0
  F  F17  1  0.107  0.855  0.195  1.0
  F  F18  1  0.660  0.912  0.805  1.0
  F  F19  1  0.465  0.465  0.557  1.0
  F  F20  1  0.909  0.909  0.443  1.0
  F  F21  1  0.091  0.535  0.000  1.0
  F  F22  1  0.535  0.091  0.000  1.0
  F  F23  1  0.145  0.340  0.252  1.0
[/CIF]
.