The material described by Sn2ClF3 crystallizes in the cubic P2_13 space group. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 3-coordinate geometry to three equivalent F(1) atoms. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to three equivalent Cl(1) and three equivalent F(1) atoms. Cl(1) is bonded in a 3-coordinate geometry to three equivalent Sn(2) atoms. F(1) is bonded in a bent 120 degrees geometry to one Sn(1) and one Sn(2) atom. is represented by the CIF file [CIF]
data_Sn2ClF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.796
_cell_length_b   7.796
_cell_length_c   7.796
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   473.865
_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
  Sn  Sn0  1  0.099  0.901  0.401  1.0
  Sn  Sn1  1  0.401  0.099  0.901  1.0
  Sn  Sn2  1  0.901  0.401  0.099  1.0
  Sn  Sn3  1  0.599  0.599  0.599  1.0
  Sn  Sn4  1  0.570  0.070  0.430  1.0
  Sn  Sn5  1  0.070  0.430  0.570  1.0
  Sn  Sn6  1  0.430  0.570  0.070  1.0
  Sn  Sn7  1  0.930  0.930  0.930  1.0
  Cl  Cl8  1  0.259  0.259  0.259  1.0
  Cl  Cl9  1  0.741  0.759  0.241  1.0
  Cl  Cl10  1  0.759  0.241  0.741  1.0
  Cl  Cl11  1  0.241  0.741  0.759  1.0
  F  F12  1  0.371  0.882  0.374  1.0
  F  F13  1  0.871  0.618  0.626  1.0
  F  F14  1  0.629  0.382  0.126  1.0
  F  F15  1  0.129  0.118  0.874  1.0
  F  F16  1  0.382  0.126  0.629  1.0
  F  F17  1  0.882  0.374  0.371  1.0
  F  F18  1  0.618  0.626  0.871  1.0
  F  F19  1  0.874  0.129  0.118  1.0
  F  F20  1  0.626  0.871  0.618  1.0
  F  F21  1  0.126  0.629  0.382  1.0
  F  F22  1  0.374  0.371  0.882  1.0
  F  F23  1  0.118  0.874  0.129  1.0
[/CIF]
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The material described by Sn2ClF3 crystallizes in the cubic P2_13 space group. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 3-coordinate geometry to three equivalent F(1) atoms. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to three equivalent Cl(1) and three equivalent F(1) atoms. Cl(1) is bonded in a 3-coordinate geometry to three equivalent Sn(2) atoms. F(1) is bonded in a bent 120 degrees geometry to one Sn(1) and one Sn(2) atom. is represented by the CIF file [CIF]
data_Sn2ClF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.796
_cell_length_b   7.796
_cell_length_c   7.796
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   473.865
_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
  Sn  Sn0  1  0.099  0.901  0.401  1.0
  Sn  Sn1  1  0.401  0.099  0.901  1.0
  Sn  Sn2  1  0.901  0.401  0.099  1.0
  Sn  Sn3  1  0.599  0.599  0.599  1.0
  Sn  Sn4  1  0.570  0.070  0.430  1.0
  Sn  Sn5  1  0.070  0.430  0.570  1.0
  Sn  Sn6  1  0.430  0.570  0.070  1.0
  Sn  Sn7  1  0.930  0.930  0.930  1.0
  Cl  Cl8  1  0.259  0.259  0.259  1.0
  Cl  Cl9  1  0.741  0.759  0.241  1.0
  Cl  Cl10  1  0.759  0.241  0.741  1.0
  Cl  Cl11  1  0.241  0.741  0.759  1.0
  F  F12  1  0.371  0.882  0.374  1.0
  F  F13  1  0.871  0.618  0.626  1.0
  F  F14  1  0.629  0.382  0.126  1.0
  F  F15  1  0.129  0.118  0.874  1.0
  F  F16  1  0.382  0.126  0.629  1.0
  F  F17  1  0.882  0.374  0.371  1.0
  F  F18  1  0.618  0.626  0.871  1.0
  F  F19  1  0.874  0.129  0.118  1.0
  F  F20  1  0.626  0.871  0.618  1.0
  F  F21  1  0.126  0.629  0.382  1.0
  F  F22  1  0.374  0.371  0.882  1.0
  F  F23  1  0.118  0.874  0.129  1.0
[/CIF]
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