The material structure described by Ba7In2(Se3F4)2 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to two equivalent F(2), two equivalent F(3), and four equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to two equivalent Se(3), three equivalent Se(1), one F(2), one F(3), and two equivalent F(1) atoms. In the third Ba site, Ba(3) is bonded in a 3-coordinate geometry to two equivalent Se(2), three equivalent Se(3), one F(1), one F(4), and two equivalent F(3) atoms. In the fourth Ba site, Ba(4) is bonded in a 3-coordinate geometry to one Se(1), four equivalent Se(2), one F(1), one F(4), and two equivalent F(2) atoms. In(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form corner-sharing InSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one Ba(4), three equivalent Ba(2), and two equivalent In(1) atoms. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to two equivalent Ba(3), four equivalent Ba(4), and one In(1) atom. In the third Se site, Se(3) is bonded to two equivalent Ba(2), three equivalent Ba(3), and one In(1) atom to form distorted SeBa5In octahedra that share corners with two equivalent F(2)Ba4 tetrahedra, corners with two equivalent F(3)Ba4 tetrahedra, corners with three equivalent F(4)Ba4 tetrahedra, edges with four equivalent Se(3)Ba5In octahedra, and edges with three equivalent F(3)Ba4 tetrahedra. There are four inequivalent F sites. In the first F site, F(2) is bonded to one Ba(1), one Ba(2), and two equivalent Ba(4) atoms to form FBa4 tetrahedra that share corners with two equivalent Se(3)Ba5In octahedra,  a cornercorner with one F(3)Ba4 tetrahedra, corners with two equivalent F(4)Ba4 tetrahedra, corners with three equivalent F(2)Ba4 tetrahedra,  an edgeedge with one F(3)Ba4 tetrahedra, and edges with two equivalent F(4)Ba4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. In the second F site, F(3) is bonded to one Ba(1), one Ba(2), and two equivalent Ba(3) atoms to form FBa4 tetrahedra that share corners with two equivalent Se(3)Ba5In octahedra,  a cornercorner with one F(2)Ba4 tetrahedra, corners with two equivalent F(4)Ba4 tetrahedra, corners with three equivalent F(3)Ba4 tetrahedra, edges with three equivalent Se(3)Ba5In octahedra,  an edgeedge with one F(2)Ba4 tetrahedra, and edges with two equivalent F(4)Ba4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. In the third F site, F(4) is bonded to one Ba(3), one Ba(4), and two equivalent Ba(1) atoms to form FBa4 tetrahedra that share corners with three equivalent Se(3)Ba5In octahedra, corners with two equivalent F(2)Ba4 tetrahedra, corners with two equivalent F(3)Ba4 tetrahedra, corners with four equivalent F(4)Ba4 tetrahedra,  an edgeedge with one F(4)Ba4 tetrahedra, edges with two equivalent F(2)Ba4 tetrahedra, and edges with two equivalent F(3)Ba4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-45°. In the fourth F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Ba(3), one Ba(4), and two equivalent Ba(2) atoms. is represented by the CIF file [CIF]
data_Ba7In2(Se3F4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.445
_cell_length_b   12.445
_cell_length_c   11.159
_cell_angle_alpha   73.072
_cell_angle_beta   73.072
_cell_angle_gamma   20.639
_symmetry_Int_Tables_number   1
_cell_volume   581.914
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.828  0.828  0.240  1.0
  Ba  Ba2  1  0.172  0.172  0.760  1.0
  Ba  Ba3  1  0.365  0.365  0.899  1.0
  Ba  Ba4  1  0.635  0.635  0.101  1.0
  Ba  Ba5  1  0.543  0.543  0.644  1.0
  Ba  Ba6  1  0.457  0.457  0.356  1.0
  In  In7  1  0.828  0.828  0.623  1.0
  In  In8  1  0.172  0.172  0.377  1.0
  Se  Se9  1  0.310  0.310  0.502  1.0
  Se  Se10  1  0.690  0.690  0.498  1.0
  Se  Se11  1  0.932  0.932  0.631  1.0
  Se  Se12  1  0.068  0.068  0.369  1.0
  Se  Se13  1  0.761  0.761  0.849  1.0
  Se  Se14  1  0.239  0.239  0.151  1.0
  F  F15  1  0.384  0.384  0.166  1.0
  F  F16  1  0.616  0.616  0.834  1.0
  F  F17  1  0.065  0.065  0.737  1.0
  F  F18  1  0.935  0.935  0.263  1.0
  F  F19  1  0.886  0.886  0.997  1.0
  F  F20  1  0.114  0.114  0.003  1.0
  F  F21  1  0.476  0.476  0.878  1.0
  F  F22  1  0.524  0.524  0.122  1.0
[/CIF]
.
The material structure described by Ba7In2(Se3F4)2 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to two equivalent F(2), two equivalent F(3), and four equivalent F(4) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to two equivalent Se(3), three equivalent Se(1), one F(2), one F(3), and two equivalent F(1) atoms. In the third Ba site, Ba(3) is bonded in a 3-coordinate geometry to two equivalent Se(2), three equivalent Se(3), one F(1), one F(4), and two equivalent F(3) atoms. In the fourth Ba site, Ba(4) is bonded in a 3-coordinate geometry to one Se(1), four equivalent Se(2), one F(1), one F(4), and two equivalent F(2) atoms. In(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form corner-sharing InSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one Ba(4), three equivalent Ba(2), and two equivalent In(1) atoms. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to two equivalent Ba(3), four equivalent Ba(4), and one In(1) atom. In the third Se site, Se(3) is bonded to two equivalent Ba(2), three equivalent Ba(3), and one In(1) atom to form distorted SeBa5In octahedra that share corners with two equivalent F(2)Ba4 tetrahedra, corners with two equivalent F(3)Ba4 tetrahedra, corners with three equivalent F(4)Ba4 tetrahedra, edges with four equivalent Se(3)Ba5In octahedra, and edges with three equivalent F(3)Ba4 tetrahedra. There are four inequivalent F sites. In the first F site, F(2) is bonded to one Ba(1), one Ba(2), and two equivalent Ba(4) atoms to form FBa4 tetrahedra that share corners with two equivalent Se(3)Ba5In octahedra,  a cornercorner with one F(3)Ba4 tetrahedra, corners with two equivalent F(4)Ba4 tetrahedra, corners with three equivalent F(2)Ba4 tetrahedra,  an edgeedge with one F(3)Ba4 tetrahedra, and edges with two equivalent F(4)Ba4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. In the second F site, F(3) is bonded to one Ba(1), one Ba(2), and two equivalent Ba(3) atoms to form FBa4 tetrahedra that share corners with two equivalent Se(3)Ba5In octahedra,  a cornercorner with one F(2)Ba4 tetrahedra, corners with two equivalent F(4)Ba4 tetrahedra, corners with three equivalent F(3)Ba4 tetrahedra, edges with three equivalent Se(3)Ba5In octahedra,  an edgeedge with one F(2)Ba4 tetrahedra, and edges with two equivalent F(4)Ba4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. In the third F site, F(4) is bonded to one Ba(3), one Ba(4), and two equivalent Ba(1) atoms to form FBa4 tetrahedra that share corners with three equivalent Se(3)Ba5In octahedra, corners with two equivalent F(2)Ba4 tetrahedra, corners with two equivalent F(3)Ba4 tetrahedra, corners with four equivalent F(4)Ba4 tetrahedra,  an edgeedge with one F(4)Ba4 tetrahedra, edges with two equivalent F(2)Ba4 tetrahedra, and edges with two equivalent F(3)Ba4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-45°. In the fourth F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Ba(3), one Ba(4), and two equivalent Ba(2) atoms. is represented by the CIF file [CIF]
data_Ba7In2(Se3F4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.445
_cell_length_b   12.445
_cell_length_c   11.159
_cell_angle_alpha   73.072
_cell_angle_beta   73.072
_cell_angle_gamma   20.639
_symmetry_Int_Tables_number   1
_cell_volume   581.914
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.828  0.828  0.240  1.0
  Ba  Ba2  1  0.172  0.172  0.760  1.0
  Ba  Ba3  1  0.365  0.365  0.899  1.0
  Ba  Ba4  1  0.635  0.635  0.101  1.0
  Ba  Ba5  1  0.543  0.543  0.644  1.0
  Ba  Ba6  1  0.457  0.457  0.356  1.0
  In  In7  1  0.828  0.828  0.623  1.0
  In  In8  1  0.172  0.172  0.377  1.0
  Se  Se9  1  0.310  0.310  0.502  1.0
  Se  Se10  1  0.690  0.690  0.498  1.0
  Se  Se11  1  0.932  0.932  0.631  1.0
  Se  Se12  1  0.068  0.068  0.369  1.0
  Se  Se13  1  0.761  0.761  0.849  1.0
  Se  Se14  1  0.239  0.239  0.151  1.0
  F  F15  1  0.384  0.384  0.166  1.0
  F  F16  1  0.616  0.616  0.834  1.0
  F  F17  1  0.065  0.065  0.737  1.0
  F  F18  1  0.935  0.935  0.263  1.0
  F  F19  1  0.886  0.886  0.997  1.0
  F  F20  1  0.114  0.114  0.003  1.0
  F  F21  1  0.476  0.476  0.878  1.0
  F  F22  1  0.524  0.524  0.122  1.0
[/CIF]
.