The structure described by Ca2Sn2F3 crystallizes in the monoclinic Cm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one Sn(1), one Sn(3), one F(1), one F(2), one F(3), and one F(4) atom. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one Sn(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms. In the third Ca site, Ca(3) is bonded in a distorted pentagonal planar geometry to one Sn(3), one F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent Sn(2) atoms. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to one Sn(1) and one Sn(3) atom. In the third Sn site, Sn(3) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), and two equivalent Sn(2) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Ca(3) and two equivalent Ca(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ca(2), and one Ca(3) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ca(2), and one Ca(3) atom. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Ca(2) and two equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_Ca2Sn2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.869
_cell_length_b   7.869
_cell_length_c   6.536
_cell_angle_alpha   85.247
_cell_angle_beta   85.247
_cell_angle_gamma   58.087
_symmetry_Int_Tables_number   1
_cell_volume   341.981
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.035  0.525  0.977  1.0
  Ca  Ca1  1  0.867  0.867  0.401  1.0
  Ca  Ca2  1  0.353  0.353  0.501  1.0
  Ca  Ca3  1  0.525  0.035  0.977  1.0
  Sn  Sn4  1  0.095  0.095  0.227  1.0
  Sn  Sn5  1  0.417  0.806  0.523  1.0
  Sn  Sn6  1  0.806  0.417  0.523  1.0
  Sn  Sn7  1  0.568  0.568  0.145  1.0
  F  F8  1  0.337  0.337  0.845  1.0
  F  F9  1  0.563  0.156  0.255  1.0
  F  F10  1  0.156  0.563  0.255  1.0
  F  F11  1  0.042  0.640  0.652  1.0
  F  F12  1  0.640  0.042  0.652  1.0
  F  F13  1  0.829  0.829  0.068  1.0
[/CIF]
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The structure described by Ca2Sn2F3 crystallizes in the monoclinic Cm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one Sn(1), one Sn(3), one F(1), one F(2), one F(3), and one F(4) atom. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one Sn(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms. In the third Ca site, Ca(3) is bonded in a distorted pentagonal planar geometry to one Sn(3), one F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent Sn(2) atoms. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to one Sn(1) and one Sn(3) atom. In the third Sn site, Sn(3) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), and two equivalent Sn(2) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Ca(3) and two equivalent Ca(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ca(2), and one Ca(3) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ca(2), and one Ca(3) atom. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Ca(2) and two equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_Ca2Sn2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.869
_cell_length_b   7.869
_cell_length_c   6.536
_cell_angle_alpha   85.247
_cell_angle_beta   85.247
_cell_angle_gamma   58.087
_symmetry_Int_Tables_number   1
_cell_volume   341.981
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.035  0.525  0.977  1.0
  Ca  Ca1  1  0.867  0.867  0.401  1.0
  Ca  Ca2  1  0.353  0.353  0.501  1.0
  Ca  Ca3  1  0.525  0.035  0.977  1.0
  Sn  Sn4  1  0.095  0.095  0.227  1.0
  Sn  Sn5  1  0.417  0.806  0.523  1.0
  Sn  Sn6  1  0.806  0.417  0.523  1.0
  Sn  Sn7  1  0.568  0.568  0.145  1.0
  F  F8  1  0.337  0.337  0.845  1.0
  F  F9  1  0.563  0.156  0.255  1.0
  F  F10  1  0.156  0.563  0.255  1.0
  F  F11  1  0.042  0.640  0.652  1.0
  F  F12  1  0.640  0.042  0.652  1.0
  F  F13  1  0.829  0.829  0.068  1.0
[/CIF]
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