The material described by Sr5Sn2As6 crystallizes in the orthorhombic Pbam space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent As(1), two equivalent As(2), and two equivalent As(3) atoms to form distorted SrAs6 octahedra that share corners with two equivalent Sr(1)As6 octahedra, corners with three equivalent Sr(3)As6 octahedra, corners with four equivalent Sn(1)As4 tetrahedra, edges with two equivalent Sr(1)As6 octahedra, edges with two equivalent Sn(1)As4 tetrahedra, and  a faceface with one Sr(3)As6 octahedra. The corner-sharing octahedral tilt angles range from 28-56°. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to one As(3), two equivalent As(2), and four equivalent As(1) atoms. In the third Sr site, Sr(3) is bonded to two equivalent As(3) and four equivalent As(2) atoms to form distorted SrAs6 octahedra that share corners with six equivalent Sr(1)As6 octahedra, edges with two equivalent Sr(3)As6 octahedra, edges with four equivalent Sn(1)As4 tetrahedra, and faces with two equivalent Sr(1)As6 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. Sn(1) is bonded to one As(1), one As(2), and two equivalent As(3) atoms to form distorted SnAs4 tetrahedra that share corners with four equivalent Sr(1)As6 octahedra, corners with two equivalent Sn(1)As4 tetrahedra, edges with two equivalent Sr(1)As6 octahedra, and edges with two equivalent Sr(3)As6 octahedra. The corner-sharing octahedral tilt angles range from 41-62°. There are three inequivalent As sites. In the first As site, As(1) is bonded to two equivalent Sr(1), four equivalent Sr(2), and one Sn(1) atom to form a mixture of distorted corner, edge, and face-sharing AsSr6Sn pentagonal bipyramids. In the second As site, As(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), two equivalent Sr(3), and one Sn(1) atom to form a mixture of distorted corner, edge, and face-sharing AsSr6Sn pentagonal bipyramids. In the third As site, As(3) is bonded in a 6-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(1), and two equivalent Sn(1) atoms. is represented by the CIF card [CIF]
data_Sr5(SnAs3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.275
_cell_length_b   12.567
_cell_length_c   14.195
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   762.604
_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
  Sr  Sr0  1  0.000  0.621  0.257  1.0
  Sr  Sr1  1  0.000  0.379  0.743  1.0
  Sr  Sr2  1  0.000  0.121  0.243  1.0
  Sr  Sr3  1  0.000  0.879  0.757  1.0
  Sr  Sr4  1  0.000  0.870  0.432  1.0
  Sr  Sr5  1  0.000  0.130  0.568  1.0
  Sr  Sr6  1  0.000  0.370  0.068  1.0
  Sr  Sr7  1  0.000  0.630  0.932  1.0
  Sr  Sr8  1  0.000  0.500  0.500  1.0
  Sr  Sr9  1  0.000  0.000  0.000  1.0
  Sn  Sn10  1  0.500  0.786  0.104  1.0
  Sn  Sn11  1  0.500  0.214  0.896  1.0
  Sn  Sn12  1  0.500  0.286  0.396  1.0
  Sn  Sn13  1  0.500  0.714  0.604  1.0
  As  As14  1  0.500  0.578  0.102  1.0
  As  As15  1  0.500  0.422  0.898  1.0
  As  As16  1  0.500  0.078  0.398  1.0
  As  As17  1  0.500  0.922  0.602  1.0
  As  As18  1  0.500  0.670  0.423  1.0
  As  As19  1  0.500  0.330  0.577  1.0
  As  As20  1  0.500  0.170  0.077  1.0
  As  As21  1  0.500  0.830  0.923  1.0
  As  As22  1  0.000  0.868  0.196  1.0
  As  As23  1  0.000  0.132  0.804  1.0
  As  As24  1  0.000  0.368  0.304  1.0
  As  As25  1  0.000  0.632  0.696  1.0
[/CIF]
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The material described by Sr5Sn2As6 crystallizes in the orthorhombic Pbam space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent As(1), two equivalent As(2), and two equivalent As(3) atoms to form distorted SrAs6 octahedra that share corners with two equivalent Sr(1)As6 octahedra, corners with three equivalent Sr(3)As6 octahedra, corners with four equivalent Sn(1)As4 tetrahedra, edges with two equivalent Sr(1)As6 octahedra, edges with two equivalent Sn(1)As4 tetrahedra, and  a faceface with one Sr(3)As6 octahedra. The corner-sharing octahedral tilt angles range from 28-56°. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to one As(3), two equivalent As(2), and four equivalent As(1) atoms. In the third Sr site, Sr(3) is bonded to two equivalent As(3) and four equivalent As(2) atoms to form distorted SrAs6 octahedra that share corners with six equivalent Sr(1)As6 octahedra, edges with two equivalent Sr(3)As6 octahedra, edges with four equivalent Sn(1)As4 tetrahedra, and faces with two equivalent Sr(1)As6 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. Sn(1) is bonded to one As(1), one As(2), and two equivalent As(3) atoms to form distorted SnAs4 tetrahedra that share corners with four equivalent Sr(1)As6 octahedra, corners with two equivalent Sn(1)As4 tetrahedra, edges with two equivalent Sr(1)As6 octahedra, and edges with two equivalent Sr(3)As6 octahedra. The corner-sharing octahedral tilt angles range from 41-62°. There are three inequivalent As sites. In the first As site, As(1) is bonded to two equivalent Sr(1), four equivalent Sr(2), and one Sn(1) atom to form a mixture of distorted corner, edge, and face-sharing AsSr6Sn pentagonal bipyramids. In the second As site, As(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), two equivalent Sr(3), and one Sn(1) atom to form a mixture of distorted corner, edge, and face-sharing AsSr6Sn pentagonal bipyramids. In the third As site, As(3) is bonded in a 6-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(1), and two equivalent Sn(1) atoms. is represented by the CIF card [CIF]
data_Sr5(SnAs3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.275
_cell_length_b   12.567
_cell_length_c   14.195
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   762.604
_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
  Sr  Sr0  1  0.000  0.621  0.257  1.0
  Sr  Sr1  1  0.000  0.379  0.743  1.0
  Sr  Sr2  1  0.000  0.121  0.243  1.0
  Sr  Sr3  1  0.000  0.879  0.757  1.0
  Sr  Sr4  1  0.000  0.870  0.432  1.0
  Sr  Sr5  1  0.000  0.130  0.568  1.0
  Sr  Sr6  1  0.000  0.370  0.068  1.0
  Sr  Sr7  1  0.000  0.630  0.932  1.0
  Sr  Sr8  1  0.000  0.500  0.500  1.0
  Sr  Sr9  1  0.000  0.000  0.000  1.0
  Sn  Sn10  1  0.500  0.786  0.104  1.0
  Sn  Sn11  1  0.500  0.214  0.896  1.0
  Sn  Sn12  1  0.500  0.286  0.396  1.0
  Sn  Sn13  1  0.500  0.714  0.604  1.0
  As  As14  1  0.500  0.578  0.102  1.0
  As  As15  1  0.500  0.422  0.898  1.0
  As  As16  1  0.500  0.078  0.398  1.0
  As  As17  1  0.500  0.922  0.602  1.0
  As  As18  1  0.500  0.670  0.423  1.0
  As  As19  1  0.500  0.330  0.577  1.0
  As  As20  1  0.500  0.170  0.077  1.0
  As  As21  1  0.500  0.830  0.923  1.0
  As  As22  1  0.000  0.868  0.196  1.0
  As  As23  1  0.000  0.132  0.804  1.0
  As  As24  1  0.000  0.368  0.304  1.0
  As  As25  1  0.000  0.632  0.696  1.0
[/CIF]
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