The crystal structure described by CaY2S4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to two equivalent S(2), two equivalent S(4), and three equivalent S(1) atoms to form distorted CaS7 pentagonal bipyramids that share corners with four equivalent Y(1)S6 octahedra, corners with four equivalent Y(2)S6 octahedra,  an edgeedge with one Y(1)S6 octahedra, edges with four equivalent Y(2)S6 octahedra, edges with two equivalent Ca(1)S7 pentagonal bipyramids, and faces with two equivalent Ca(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 13-68°. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one S(4), two equivalent S(2), and three equivalent S(3) atoms to form YS6 octahedra that share corners with three equivalent Y(2)S6 octahedra, corners with four equivalent Ca(1)S7 pentagonal bipyramids, edges with two equivalent Y(2)S6 octahedra, edges with four equivalent Y(1)S6 octahedra, and  an edgeedge with one Ca(1)S7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 52-60°. In the second Y site, Y(2) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form YS6 octahedra that share corners with three equivalent Y(1)S6 octahedra, corners with four equivalent Ca(1)S7 pentagonal bipyramids, edges with two equivalent Y(1)S6 octahedra, edges with two equivalent Y(2)S6 octahedra, and edges with four equivalent Ca(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 52-60°. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ca(1) and two equivalent Y(2) atoms to form SCa3Y2 square pyramids that share corners with two equivalent S(2)Ca2Y3 square pyramids, corners with six equivalent S(4)Ca2Y3 trigonal bipyramids, edges with three equivalent S(2)Ca2Y3 square pyramids, edges with four equivalent S(1)Ca3Y2 square pyramids, and edges with two equivalent S(4)Ca2Y3 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ca(1), one Y(2), and two equivalent Y(1) atoms to form SCa2Y3 square pyramids that share corners with two equivalent S(1)Ca3Y2 square pyramids, corners with two equivalent S(4)Ca2Y3 trigonal bipyramids, edges with two equivalent S(2)Ca2Y3 square pyramids, edges with three equivalent S(1)Ca3Y2 square pyramids, and edges with three equivalent S(4)Ca2Y3 trigonal bipyramids. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Y(2) and three equivalent Y(1) atoms. In the fourth S site, S(4) is bonded to two equivalent Ca(1), one Y(1), and two equivalent Y(2) atoms to form distorted SCa2Y3 trigonal bipyramids that share corners with two equivalent S(2)Ca2Y3 square pyramids, corners with six equivalent S(1)Ca3Y2 square pyramids, edges with two equivalent S(1)Ca3Y2 square pyramids, edges with three equivalent S(2)Ca2Y3 square pyramids, and edges with two equivalent S(4)Ca2Y3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(YS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.899
_cell_length_b   12.995
_cell_length_c   13.138
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   665.604
_cell_formula_units_Z   4
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  0.750  0.630  0.418  1.0
  Ca  Ca1  1  0.250  0.370  0.582  1.0
  Ca  Ca2  1  0.750  0.130  0.082  1.0
  Ca  Ca3  1  0.250  0.870  0.918  1.0
  Y  Y4  1  0.750  0.892  0.584  1.0
  Y  Y5  1  0.250  0.108  0.416  1.0
  Y  Y6  1  0.750  0.392  0.916  1.0
  Y  Y7  1  0.250  0.608  0.084  1.0
  Y  Y8  1  0.250  0.646  0.703  1.0
  Y  Y9  1  0.750  0.354  0.297  1.0
  Y  Y10  1  0.250  0.146  0.797  1.0
  Y  Y11  1  0.750  0.854  0.203  1.0
  S  S12  1  0.250  0.971  0.118  1.0
  S  S13  1  0.750  0.029  0.882  1.0
  S  S14  1  0.250  0.471  0.382  1.0
  S  S15  1  0.750  0.529  0.618  1.0
  S  S16  1  0.750  0.744  0.026  1.0
  S  S17  1  0.250  0.256  0.974  1.0
  S  S18  1  0.750  0.244  0.474  1.0
  S  S19  1  0.250  0.756  0.526  1.0
  S  S20  1  0.250  0.533  0.883  1.0
  S  S21  1  0.750  0.467  0.117  1.0
  S  S22  1  0.250  0.033  0.617  1.0
  S  S23  1  0.750  0.967  0.383  1.0
  S  S24  1  0.750  0.782  0.763  1.0
  S  S25  1  0.250  0.218  0.237  1.0
  S  S26  1  0.750  0.282  0.737  1.0
  S  S27  1  0.250  0.718  0.263  1.0
[/CIF]
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The crystal structure described by CaY2S4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to two equivalent S(2), two equivalent S(4), and three equivalent S(1) atoms to form distorted CaS7 pentagonal bipyramids that share corners with four equivalent Y(1)S6 octahedra, corners with four equivalent Y(2)S6 octahedra,  an edgeedge with one Y(1)S6 octahedra, edges with four equivalent Y(2)S6 octahedra, edges with two equivalent Ca(1)S7 pentagonal bipyramids, and faces with two equivalent Ca(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 13-68°. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one S(4), two equivalent S(2), and three equivalent S(3) atoms to form YS6 octahedra that share corners with three equivalent Y(2)S6 octahedra, corners with four equivalent Ca(1)S7 pentagonal bipyramids, edges with two equivalent Y(2)S6 octahedra, edges with four equivalent Y(1)S6 octahedra, and  an edgeedge with one Ca(1)S7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 52-60°. In the second Y site, Y(2) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form YS6 octahedra that share corners with three equivalent Y(1)S6 octahedra, corners with four equivalent Ca(1)S7 pentagonal bipyramids, edges with two equivalent Y(1)S6 octahedra, edges with two equivalent Y(2)S6 octahedra, and edges with four equivalent Ca(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 52-60°. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ca(1) and two equivalent Y(2) atoms to form SCa3Y2 square pyramids that share corners with two equivalent S(2)Ca2Y3 square pyramids, corners with six equivalent S(4)Ca2Y3 trigonal bipyramids, edges with three equivalent S(2)Ca2Y3 square pyramids, edges with four equivalent S(1)Ca3Y2 square pyramids, and edges with two equivalent S(4)Ca2Y3 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ca(1), one Y(2), and two equivalent Y(1) atoms to form SCa2Y3 square pyramids that share corners with two equivalent S(1)Ca3Y2 square pyramids, corners with two equivalent S(4)Ca2Y3 trigonal bipyramids, edges with two equivalent S(2)Ca2Y3 square pyramids, edges with three equivalent S(1)Ca3Y2 square pyramids, and edges with three equivalent S(4)Ca2Y3 trigonal bipyramids. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Y(2) and three equivalent Y(1) atoms. In the fourth S site, S(4) is bonded to two equivalent Ca(1), one Y(1), and two equivalent Y(2) atoms to form distorted SCa2Y3 trigonal bipyramids that share corners with two equivalent S(2)Ca2Y3 square pyramids, corners with six equivalent S(1)Ca3Y2 square pyramids, edges with two equivalent S(1)Ca3Y2 square pyramids, edges with three equivalent S(2)Ca2Y3 square pyramids, and edges with two equivalent S(4)Ca2Y3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(YS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.899
_cell_length_b   12.995
_cell_length_c   13.138
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   665.604
_cell_formula_units_Z   4
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  0.750  0.630  0.418  1.0
  Ca  Ca1  1  0.250  0.370  0.582  1.0
  Ca  Ca2  1  0.750  0.130  0.082  1.0
  Ca  Ca3  1  0.250  0.870  0.918  1.0
  Y  Y4  1  0.750  0.892  0.584  1.0
  Y  Y5  1  0.250  0.108  0.416  1.0
  Y  Y6  1  0.750  0.392  0.916  1.0
  Y  Y7  1  0.250  0.608  0.084  1.0
  Y  Y8  1  0.250  0.646  0.703  1.0
  Y  Y9  1  0.750  0.354  0.297  1.0
  Y  Y10  1  0.250  0.146  0.797  1.0
  Y  Y11  1  0.750  0.854  0.203  1.0
  S  S12  1  0.250  0.971  0.118  1.0
  S  S13  1  0.750  0.029  0.882  1.0
  S  S14  1  0.250  0.471  0.382  1.0
  S  S15  1  0.750  0.529  0.618  1.0
  S  S16  1  0.750  0.744  0.026  1.0
  S  S17  1  0.250  0.256  0.974  1.0
  S  S18  1  0.750  0.244  0.474  1.0
  S  S19  1  0.250  0.756  0.526  1.0
  S  S20  1  0.250  0.533  0.883  1.0
  S  S21  1  0.750  0.467  0.117  1.0
  S  S22  1  0.250  0.033  0.617  1.0
  S  S23  1  0.750  0.967  0.383  1.0
  S  S24  1  0.750  0.782  0.763  1.0
  S  S25  1  0.250  0.218  0.237  1.0
  S  S26  1  0.750  0.282  0.737  1.0
  S  S27  1  0.250  0.718  0.263  1.0
[/CIF]
.