The structure described by Ca5Sn4S13 crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent S(1) and eight equivalent S(4) atoms to form distorted CaS12 cuboctahedra that share corners with four equivalent Ca(1)S12 cuboctahedra, faces with four equivalent Ca(1)S12 cuboctahedra, and faces with eight equivalent Sn(1)S6 octahedra. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one S(3) and four equivalent S(5) atoms. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to four equivalent S(4) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(1), one S(2), and four equivalent S(4) atoms to form SnS6 octahedra that share  a cornercorner with one Sn(2)S6 octahedra, corners with five equivalent Sn(1)S6 octahedra, and faces with four equivalent Ca(1)S12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Sn site, Sn(2) is bonded to one S(2), one S(3), and four equivalent S(5) atoms to form distorted corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 0-24°. There are five inequivalent S sites. In the first S site, S(1) is bonded in a linear geometry to four equivalent Ca(1) and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a linear geometry to one Sn(1) and one Sn(2) atom. In the third S site, S(3) is bonded in a linear geometry to one Ca(2) and one Sn(2) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(3), and two equivalent Sn(1) atoms. In the fifth S site, S(5) is bonded in a distorted see-saw-like geometry to two equivalent Ca(2) and two equivalent Sn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5Sn4S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   21.888
_cell_length_b   21.888
_cell_length_c   21.888
_cell_angle_alpha   166.817
_cell_angle_beta   166.817
_cell_angle_gamma   18.685
_symmetry_Int_Tables_number   1
_cell_volume   545.346
_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
  Ca  Ca0  1  0.500  0.500  0.000  1.0
  Ca  Ca1  1  0.705  0.705  0.000  1.0
  Ca  Ca2  1  0.295  0.295  0.000  1.0
  Ca  Ca3  1  0.604  0.604  0.000  1.0
  Ca  Ca4  1  0.396  0.396  0.000  1.0
  Sn  Sn5  1  0.942  0.942  0.000  1.0
  Sn  Sn6  1  0.058  0.058  0.000  1.0
  Sn  Sn7  1  0.823  0.823  0.000  1.0
  Sn  Sn8  1  0.177  0.177  0.000  1.0
  S  S9  1  0.000  0.000  0.000  1.0
  S  S10  1  0.885  0.885  0.000  1.0
  S  S11  1  0.115  0.115  0.000  1.0
  S  S12  1  0.768  0.768  0.000  1.0
  S  S13  1  0.232  0.232  0.000  1.0
  S  S14  1  0.443  0.943  0.500  1.0
  S  S15  1  0.057  0.557  0.500  1.0
  S  S16  1  0.557  0.057  0.500  1.0
  S  S17  1  0.943  0.443  0.500  1.0
  S  S18  1  0.336  0.836  0.500  1.0
  S  S19  1  0.164  0.664  0.500  1.0
  S  S20  1  0.664  0.164  0.500  1.0
  S  S21  1  0.836  0.336  0.500  1.0
[/CIF]
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The structure described by Ca5Sn4S13 crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent S(1) and eight equivalent S(4) atoms to form distorted CaS12 cuboctahedra that share corners with four equivalent Ca(1)S12 cuboctahedra, faces with four equivalent Ca(1)S12 cuboctahedra, and faces with eight equivalent Sn(1)S6 octahedra. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one S(3) and four equivalent S(5) atoms. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to four equivalent S(4) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one S(1), one S(2), and four equivalent S(4) atoms to form SnS6 octahedra that share  a cornercorner with one Sn(2)S6 octahedra, corners with five equivalent Sn(1)S6 octahedra, and faces with four equivalent Ca(1)S12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Sn site, Sn(2) is bonded to one S(2), one S(3), and four equivalent S(5) atoms to form distorted corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 0-24°. There are five inequivalent S sites. In the first S site, S(1) is bonded in a linear geometry to four equivalent Ca(1) and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a linear geometry to one Sn(1) and one Sn(2) atom. In the third S site, S(3) is bonded in a linear geometry to one Ca(2) and one Sn(2) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(3), and two equivalent Sn(1) atoms. In the fifth S site, S(5) is bonded in a distorted see-saw-like geometry to two equivalent Ca(2) and two equivalent Sn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5Sn4S13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   21.888
_cell_length_b   21.888
_cell_length_c   21.888
_cell_angle_alpha   166.817
_cell_angle_beta   166.817
_cell_angle_gamma   18.685
_symmetry_Int_Tables_number   1
_cell_volume   545.346
_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
  Ca  Ca0  1  0.500  0.500  0.000  1.0
  Ca  Ca1  1  0.705  0.705  0.000  1.0
  Ca  Ca2  1  0.295  0.295  0.000  1.0
  Ca  Ca3  1  0.604  0.604  0.000  1.0
  Ca  Ca4  1  0.396  0.396  0.000  1.0
  Sn  Sn5  1  0.942  0.942  0.000  1.0
  Sn  Sn6  1  0.058  0.058  0.000  1.0
  Sn  Sn7  1  0.823  0.823  0.000  1.0
  Sn  Sn8  1  0.177  0.177  0.000  1.0
  S  S9  1  0.000  0.000  0.000  1.0
  S  S10  1  0.885  0.885  0.000  1.0
  S  S11  1  0.115  0.115  0.000  1.0
  S  S12  1  0.768  0.768  0.000  1.0
  S  S13  1  0.232  0.232  0.000  1.0
  S  S14  1  0.443  0.943  0.500  1.0
  S  S15  1  0.057  0.557  0.500  1.0
  S  S16  1  0.557  0.057  0.500  1.0
  S  S17  1  0.943  0.443  0.500  1.0
  S  S18  1  0.336  0.836  0.500  1.0
  S  S19  1  0.164  0.664  0.500  1.0
  S  S20  1  0.664  0.164  0.500  1.0
  S  S21  1  0.836  0.336  0.500  1.0
[/CIF]
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