The material described by Sn3BrF5 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 3-coordinate geometry to one Br(1), one F(2), one F(3), and one F(4) atom. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to one Br(1), one F(2), one F(3), and one F(5) atom. In the third Sn site, Sn(3) is bonded in a 4-coordinate geometry to one F(4), one F(5), and two equivalent F(1) atoms. Br(1) is bonded in a 2-coordinate geometry to one Sn(1) and one Sn(2) atom. There are five inequivalent F sites. In the first F site, F(5) is bonded in a bent 120 degrees geometry to one Sn(2) and one Sn(3) atom. In the second F site, F(1) is bonded in a 2-coordinate geometry to two equivalent Sn(3) atoms. In the third F site, F(2) is bonded in a bent 150 degrees geometry to one Sn(1) and one Sn(2) atom. In the fourth F site, F(3) is bonded in a bent 120 degrees geometry to one Sn(1) and one Sn(2) atom. In the fifth F site, F(4) is bonded in a bent 120 degrees geometry to one Sn(1) and one Sn(3) atom. is represented by the CIF card [CIF]
data_Sn3BrF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.654
_cell_length_b   4.259
_cell_length_c   13.385
_cell_angle_alpha   71.669
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   684.813
_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  0.124  0.032  0.343  1.0
  Sn  Sn1  1  0.624  0.968  0.157  1.0
  Sn  Sn2  1  0.876  0.968  0.657  1.0
  Sn  Sn3  1  0.376  0.032  0.843  1.0
  Sn  Sn4  1  0.342  0.447  0.128  1.0
  Sn  Sn5  1  0.842  0.553  0.372  1.0
  Sn  Sn6  1  0.658  0.553  0.872  1.0
  Sn  Sn7  1  0.158  0.447  0.628  1.0
  Sn  Sn8  1  0.398  0.540  0.398  1.0
  Sn  Sn9  1  0.898  0.460  0.102  1.0
  Sn  Sn10  1  0.602  0.460  0.602  1.0
  Sn  Sn11  1  0.102  0.540  0.898  1.0
  Br  Br12  1  0.123  0.865  0.123  1.0
  Br  Br13  1  0.623  0.135  0.377  1.0
  Br  Br14  1  0.877  0.135  0.877  1.0
  Br  Br15  1  0.377  0.865  0.623  1.0
  F  F16  1  0.343  0.142  0.342  1.0
  F  F17  1  0.843  0.858  0.158  1.0
  F  F18  1  0.657  0.858  0.658  1.0
  F  F19  1  0.157  0.142  0.842  1.0
  F  F20  1  0.011  0.627  0.378  1.0
  F  F21  1  0.511  0.373  0.122  1.0
  F  F22  1  0.989  0.373  0.622  1.0
  F  F23  1  0.489  0.627  0.878  1.0
  F  F24  1  0.382  0.919  0.013  1.0
  F  F25  1  0.882  0.081  0.487  1.0
  F  F26  1  0.618  0.081  0.987  1.0
  F  F27  1  0.118  0.919  0.513  1.0
  F  F28  1  0.225  0.592  0.396  1.0
  F  F29  1  0.725  0.408  0.104  1.0
  F  F30  1  0.775  0.408  0.604  1.0
  F  F31  1  0.275  0.592  0.896  1.0
  F  F32  1  0.101  0.739  0.726  1.0
  F  F33  1  0.601  0.261  0.774  1.0
  F  F34  1  0.899  0.261  0.274  1.0
  F  F35  1  0.399  0.739  0.226  1.0
[/CIF]
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The material described by Sn3BrF5 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 3-coordinate geometry to one Br(1), one F(2), one F(3), and one F(4) atom. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to one Br(1), one F(2), one F(3), and one F(5) atom. In the third Sn site, Sn(3) is bonded in a 4-coordinate geometry to one F(4), one F(5), and two equivalent F(1) atoms. Br(1) is bonded in a 2-coordinate geometry to one Sn(1) and one Sn(2) atom. There are five inequivalent F sites. In the first F site, F(5) is bonded in a bent 120 degrees geometry to one Sn(2) and one Sn(3) atom. In the second F site, F(1) is bonded in a 2-coordinate geometry to two equivalent Sn(3) atoms. In the third F site, F(2) is bonded in a bent 150 degrees geometry to one Sn(1) and one Sn(2) atom. In the fourth F site, F(3) is bonded in a bent 120 degrees geometry to one Sn(1) and one Sn(2) atom. In the fifth F site, F(4) is bonded in a bent 120 degrees geometry to one Sn(1) and one Sn(3) atom. is represented by the CIF card [CIF]
data_Sn3BrF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.654
_cell_length_b   4.259
_cell_length_c   13.385
_cell_angle_alpha   71.669
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   684.813
_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  0.124  0.032  0.343  1.0
  Sn  Sn1  1  0.624  0.968  0.157  1.0
  Sn  Sn2  1  0.876  0.968  0.657  1.0
  Sn  Sn3  1  0.376  0.032  0.843  1.0
  Sn  Sn4  1  0.342  0.447  0.128  1.0
  Sn  Sn5  1  0.842  0.553  0.372  1.0
  Sn  Sn6  1  0.658  0.553  0.872  1.0
  Sn  Sn7  1  0.158  0.447  0.628  1.0
  Sn  Sn8  1  0.398  0.540  0.398  1.0
  Sn  Sn9  1  0.898  0.460  0.102  1.0
  Sn  Sn10  1  0.602  0.460  0.602  1.0
  Sn  Sn11  1  0.102  0.540  0.898  1.0
  Br  Br12  1  0.123  0.865  0.123  1.0
  Br  Br13  1  0.623  0.135  0.377  1.0
  Br  Br14  1  0.877  0.135  0.877  1.0
  Br  Br15  1  0.377  0.865  0.623  1.0
  F  F16  1  0.343  0.142  0.342  1.0
  F  F17  1  0.843  0.858  0.158  1.0
  F  F18  1  0.657  0.858  0.658  1.0
  F  F19  1  0.157  0.142  0.842  1.0
  F  F20  1  0.011  0.627  0.378  1.0
  F  F21  1  0.511  0.373  0.122  1.0
  F  F22  1  0.989  0.373  0.622  1.0
  F  F23  1  0.489  0.627  0.878  1.0
  F  F24  1  0.382  0.919  0.013  1.0
  F  F25  1  0.882  0.081  0.487  1.0
  F  F26  1  0.618  0.081  0.987  1.0
  F  F27  1  0.118  0.919  0.513  1.0
  F  F28  1  0.225  0.592  0.396  1.0
  F  F29  1  0.725  0.408  0.104  1.0
  F  F30  1  0.775  0.408  0.604  1.0
  F  F31  1  0.275  0.592  0.896  1.0
  F  F32  1  0.101  0.739  0.726  1.0
  F  F33  1  0.601  0.261  0.774  1.0
  F  F34  1  0.899  0.261  0.274  1.0
  F  F35  1  0.399  0.739  0.226  1.0
[/CIF]
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