The structure described by Ca5(SnAs3)2 crystallizes in the orthorhombic Pbam space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent As(1), two equivalent As(2), and two equivalent As(3) atoms to form distorted CaAs6 octahedra that share corners with two equivalent Ca(1)As6 octahedra, corners with three equivalent Ca(2)As6 octahedra, corners with four equivalent Sn(1)As4 tetrahedra, edges with two equivalent Ca(1)As6 octahedra, edges with two equivalent Sn(1)As4 tetrahedra, and  a faceface with one Ca(2)As6 octahedra. The corner-sharing octahedral tilt angles range from 24-53°. In the second Ca site, Ca(2) is bonded to two equivalent As(1) and four equivalent As(2) atoms to form distorted CaAs6 octahedra that share corners with six equivalent Ca(1)As6 octahedra, edges with two equivalent Ca(2)As6 octahedra, edges with four equivalent Sn(1)As4 tetrahedra, and faces with two equivalent Ca(1)As6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one As(1), two equivalent As(2), and four equivalent As(3) atoms. Sn(1) is bonded to one As(2), one As(3), and two equivalent As(1) atoms to form distorted SnAs4 tetrahedra that share corners with four equivalent Ca(1)As6 octahedra, corners with two equivalent Sn(1)As4 tetrahedra, edges with two equivalent Ca(1)As6 octahedra, and edges with two equivalent Ca(2)As6 octahedra. The corner-sharing octahedral tilt angles range from 43-62°. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), and two equivalent Sn(1) atoms. In the second As site, As(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Sn(1) atom to form a mixture of distorted edge, face, and corner-sharing AsCa6Sn pentagonal bipyramids. In the third As site, As(3) is bonded to two equivalent Ca(1), four equivalent Ca(3), and one Sn(1) atom to form a mixture of distorted edge, face, and corner-sharing AsCa6Sn pentagonal bipyramids. is represented by the CIF file [CIF]
data_Ca5(SnAs3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.153
_cell_length_b   12.049
_cell_length_c   13.474
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   674.304
_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  0.000  0.623  0.743  1.0
  Ca  Ca1  1  0.000  0.377  0.257  1.0
  Ca  Ca2  1  0.000  0.123  0.757  1.0
  Ca  Ca3  1  0.000  0.877  0.243  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Ca  Ca5  1  0.000  0.500  0.500  1.0
  Ca  Ca6  1  0.000  0.868  0.566  1.0
  Ca  Ca7  1  0.000  0.132  0.434  1.0
  Ca  Ca8  1  0.000  0.368  0.934  1.0
  Ca  Ca9  1  0.000  0.632  0.066  1.0
  Sn  Sn10  1  0.500  0.290  0.608  1.0
  Sn  Sn11  1  0.500  0.210  0.108  1.0
  Sn  Sn12  1  0.500  0.790  0.892  1.0
  Sn  Sn13  1  0.500  0.710  0.392  1.0
  As  As14  1  0.000  0.376  0.703  1.0
  As  As15  1  0.000  0.124  0.203  1.0
  As  As16  1  0.000  0.876  0.797  1.0
  As  As17  1  0.000  0.624  0.297  1.0
  As  As18  1  0.500  0.834  0.082  1.0
  As  As19  1  0.500  0.166  0.918  1.0
  As  As20  1  0.500  0.334  0.418  1.0
  As  As21  1  0.500  0.666  0.582  1.0
  As  As22  1  0.500  0.575  0.897  1.0
  As  As23  1  0.500  0.425  0.103  1.0
  As  As24  1  0.500  0.075  0.603  1.0
  As  As25  1  0.500  0.925  0.397  1.0
[/CIF]
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The structure described by Ca5(SnAs3)2 crystallizes in the orthorhombic Pbam space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent As(1), two equivalent As(2), and two equivalent As(3) atoms to form distorted CaAs6 octahedra that share corners with two equivalent Ca(1)As6 octahedra, corners with three equivalent Ca(2)As6 octahedra, corners with four equivalent Sn(1)As4 tetrahedra, edges with two equivalent Ca(1)As6 octahedra, edges with two equivalent Sn(1)As4 tetrahedra, and  a faceface with one Ca(2)As6 octahedra. The corner-sharing octahedral tilt angles range from 24-53°. In the second Ca site, Ca(2) is bonded to two equivalent As(1) and four equivalent As(2) atoms to form distorted CaAs6 octahedra that share corners with six equivalent Ca(1)As6 octahedra, edges with two equivalent Ca(2)As6 octahedra, edges with four equivalent Sn(1)As4 tetrahedra, and faces with two equivalent Ca(1)As6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one As(1), two equivalent As(2), and four equivalent As(3) atoms. Sn(1) is bonded to one As(2), one As(3), and two equivalent As(1) atoms to form distorted SnAs4 tetrahedra that share corners with four equivalent Ca(1)As6 octahedra, corners with two equivalent Sn(1)As4 tetrahedra, edges with two equivalent Ca(1)As6 octahedra, and edges with two equivalent Ca(2)As6 octahedra. The corner-sharing octahedral tilt angles range from 43-62°. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), and two equivalent Sn(1) atoms. In the second As site, As(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Sn(1) atom to form a mixture of distorted edge, face, and corner-sharing AsCa6Sn pentagonal bipyramids. In the third As site, As(3) is bonded to two equivalent Ca(1), four equivalent Ca(3), and one Sn(1) atom to form a mixture of distorted edge, face, and corner-sharing AsCa6Sn pentagonal bipyramids. is represented by the CIF file [CIF]
data_Ca5(SnAs3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.153
_cell_length_b   12.049
_cell_length_c   13.474
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   674.304
_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  0.000  0.623  0.743  1.0
  Ca  Ca1  1  0.000  0.377  0.257  1.0
  Ca  Ca2  1  0.000  0.123  0.757  1.0
  Ca  Ca3  1  0.000  0.877  0.243  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Ca  Ca5  1  0.000  0.500  0.500  1.0
  Ca  Ca6  1  0.000  0.868  0.566  1.0
  Ca  Ca7  1  0.000  0.132  0.434  1.0
  Ca  Ca8  1  0.000  0.368  0.934  1.0
  Ca  Ca9  1  0.000  0.632  0.066  1.0
  Sn  Sn10  1  0.500  0.290  0.608  1.0
  Sn  Sn11  1  0.500  0.210  0.108  1.0
  Sn  Sn12  1  0.500  0.790  0.892  1.0
  Sn  Sn13  1  0.500  0.710  0.392  1.0
  As  As14  1  0.000  0.376  0.703  1.0
  As  As15  1  0.000  0.124  0.203  1.0
  As  As16  1  0.000  0.876  0.797  1.0
  As  As17  1  0.000  0.624  0.297  1.0
  As  As18  1  0.500  0.834  0.082  1.0
  As  As19  1  0.500  0.166  0.918  1.0
  As  As20  1  0.500  0.334  0.418  1.0
  As  As21  1  0.500  0.666  0.582  1.0
  As  As22  1  0.500  0.575  0.897  1.0
  As  As23  1  0.500  0.425  0.103  1.0
  As  As24  1  0.500  0.075  0.603  1.0
  As  As25  1  0.500  0.925  0.397  1.0
[/CIF]
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