The material structure described by BaSr2I6 is Fluorite-derived structured and crystallizes in the orthorhombic Cmce space group. Ba(1) is bonded in a body-centered cubic geometry to eight equivalent I(1) atoms. Sr(1) is bonded in a body-centered cubic geometry to four equivalent I(1) and four equivalent I(2) atoms. There are two inequivalent I sites. In the first I site, I(2) is bonded to four equivalent Sr(1) atoms to form ISr4 tetrahedra that share corners with four equivalent I(2)Sr4 tetrahedra, corners with twelve equivalent I(1)Ba2Sr2 tetrahedra, edges with two equivalent I(1)Ba2Sr2 tetrahedra, and edges with four equivalent I(2)Sr4 tetrahedra. In the second I site, I(1) is bonded to two equivalent Ba(1) and two equivalent Sr(1) atoms to form IBa2Sr2 tetrahedra that share corners with six equivalent I(2)Sr4 tetrahedra, corners with ten equivalent I(1)Ba2Sr2 tetrahedra,  an edgeedge with one I(2)Sr4 tetrahedra, and edges with five equivalent I(1)Ba2Sr2 tetrahedra. is represented by the CIF file [CIF]
data_BaSr2I6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.949
_cell_length_b   12.949
_cell_length_c   8.166
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   143.211
_symmetry_Int_Tables_number   1
_cell_volume   820.032
_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
  Ba  Ba0  1  0.000  0.000  0.500  1.0
  Ba  Ba1  1  0.500  0.500  0.000  1.0
  Sr  Sr2  1  0.168  0.832  0.000  1.0
  Sr  Sr3  1  0.332  0.668  0.500  1.0
  Sr  Sr4  1  0.832  0.168  0.000  1.0
  Sr  Sr5  1  0.668  0.332  0.500  1.0
  I  I6  1  0.666  0.840  0.249  1.0
  I  I7  1  0.517  0.017  0.750  1.0
  I  I8  1  0.660  0.834  0.749  1.0
  I  I9  1  0.166  0.340  0.251  1.0
  I  I10  1  0.840  0.666  0.249  1.0
  I  I11  1  0.983  0.483  0.250  1.0
  I  I12  1  0.017  0.517  0.750  1.0
  I  I13  1  0.834  0.660  0.749  1.0
  I  I14  1  0.160  0.334  0.751  1.0
  I  I15  1  0.340  0.166  0.251  1.0
  I  I16  1  0.483  0.983  0.250  1.0
  I  I17  1  0.334  0.160  0.751  1.0
[/CIF]
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The material structure described by BaSr2I6 is Fluorite-derived structured and crystallizes in the orthorhombic Cmce space group. Ba(1) is bonded in a body-centered cubic geometry to eight equivalent I(1) atoms. Sr(1) is bonded in a body-centered cubic geometry to four equivalent I(1) and four equivalent I(2) atoms. There are two inequivalent I sites. In the first I site, I(2) is bonded to four equivalent Sr(1) atoms to form ISr4 tetrahedra that share corners with four equivalent I(2)Sr4 tetrahedra, corners with twelve equivalent I(1)Ba2Sr2 tetrahedra, edges with two equivalent I(1)Ba2Sr2 tetrahedra, and edges with four equivalent I(2)Sr4 tetrahedra. In the second I site, I(1) is bonded to two equivalent Ba(1) and two equivalent Sr(1) atoms to form IBa2Sr2 tetrahedra that share corners with six equivalent I(2)Sr4 tetrahedra, corners with ten equivalent I(1)Ba2Sr2 tetrahedra,  an edgeedge with one I(2)Sr4 tetrahedra, and edges with five equivalent I(1)Ba2Sr2 tetrahedra. is represented by the CIF file [CIF]
data_BaSr2I6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.949
_cell_length_b   12.949
_cell_length_c   8.166
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   143.211
_symmetry_Int_Tables_number   1
_cell_volume   820.032
_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
  Ba  Ba0  1  0.000  0.000  0.500  1.0
  Ba  Ba1  1  0.500  0.500  0.000  1.0
  Sr  Sr2  1  0.168  0.832  0.000  1.0
  Sr  Sr3  1  0.332  0.668  0.500  1.0
  Sr  Sr4  1  0.832  0.168  0.000  1.0
  Sr  Sr5  1  0.668  0.332  0.500  1.0
  I  I6  1  0.666  0.840  0.249  1.0
  I  I7  1  0.517  0.017  0.750  1.0
  I  I8  1  0.660  0.834  0.749  1.0
  I  I9  1  0.166  0.340  0.251  1.0
  I  I10  1  0.840  0.666  0.249  1.0
  I  I11  1  0.983  0.483  0.250  1.0
  I  I12  1  0.017  0.517  0.750  1.0
  I  I13  1  0.834  0.660  0.749  1.0
  I  I14  1  0.160  0.334  0.751  1.0
  I  I15  1  0.340  0.166  0.251  1.0
  I  I16  1  0.483  0.983  0.250  1.0
  I  I17  1  0.334  0.160  0.751  1.0
[/CIF]
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