The crystal structure described by CaYbInSe4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to one Se(1), one Se(2), and four equivalent Se(3) atoms to form CaSe6 octahedra that share corners with four equivalent Ca(1)Se6 octahedra, corners with four equivalent Yb(1)Se6 octahedra, corners with four equivalent In(1)Se4 tetrahedra, edges with two equivalent Yb(1)Se6 octahedra, and  an edgeedge with one In(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-53°. Yb(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form YbSe6 octahedra that share corners with four equivalent Ca(1)Se6 octahedra, corners with two equivalent In(1)Se4 tetrahedra, edges with two equivalent Ca(1)Se6 octahedra, edges with two equivalent Yb(1)Se6 octahedra, and edges with two equivalent In(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-53°. In(1) is bonded to one Se(1), one Se(2), and two equivalent Se(3) atoms to form InSe4 tetrahedra that share corners with two equivalent Yb(1)Se6 octahedra, corners with four equivalent Ca(1)Se6 octahedra,  an edgeedge with one Ca(1)Se6 octahedra, and edges with two equivalent Yb(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 58-66°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Ca(1), two equivalent Yb(1), and one In(1) atom to form distorted corner-sharing SeCaYb2In trigonal pyramids. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Ca(1), two equivalent Yb(1), and one In(1) atom. In the third Se site, Se(3) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(1), one Yb(1), and one In(1) atom. is represented by the CIF file [CIF]
data_CaYbInSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.064
_cell_length_b   8.321
_cell_length_c   14.531
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   854.114
_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  0.004  0.750  0.266  1.0
  Ca  Ca1  1  0.504  0.250  0.234  1.0
  Ca  Ca2  1  0.996  0.250  0.734  1.0
  Ca  Ca3  1  0.496  0.750  0.766  1.0
  Yb  Yb4  1  0.500  0.000  0.500  1.0
  Yb  Yb5  1  0.000  0.000  0.000  1.0
  Yb  Yb6  1  0.500  0.500  0.500  1.0
  Yb  Yb7  1  0.000  0.500  0.000  1.0
  In  In8  1  0.590  0.750  0.088  1.0
  In  In9  1  0.090  0.250  0.412  1.0
  In  In10  1  0.410  0.250  0.912  1.0
  In  In11  1  0.910  0.750  0.588  1.0
  Se  Se12  1  0.225  0.750  0.090  1.0
  Se  Se13  1  0.725  0.250  0.410  1.0
  Se  Se14  1  0.775  0.250  0.910  1.0
  Se  Se15  1  0.275  0.750  0.590  1.0
  Se  Se16  1  0.746  0.750  0.424  1.0
  Se  Se17  1  0.246  0.250  0.076  1.0
  Se  Se18  1  0.254  0.250  0.576  1.0
  Se  Se19  1  0.754  0.750  0.924  1.0
  Se  Se20  1  0.762  0.993  0.167  1.0
  Se  Se21  1  0.262  0.007  0.333  1.0
  Se  Se22  1  0.238  0.493  0.833  1.0
  Se  Se23  1  0.738  0.507  0.667  1.0
  Se  Se24  1  0.238  0.007  0.833  1.0
  Se  Se25  1  0.738  0.993  0.667  1.0
  Se  Se26  1  0.762  0.507  0.167  1.0
  Se  Se27  1  0.262  0.493  0.333  1.0
[/CIF]
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The crystal structure described by CaYbInSe4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to one Se(1), one Se(2), and four equivalent Se(3) atoms to form CaSe6 octahedra that share corners with four equivalent Ca(1)Se6 octahedra, corners with four equivalent Yb(1)Se6 octahedra, corners with four equivalent In(1)Se4 tetrahedra, edges with two equivalent Yb(1)Se6 octahedra, and  an edgeedge with one In(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-53°. Yb(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form YbSe6 octahedra that share corners with four equivalent Ca(1)Se6 octahedra, corners with two equivalent In(1)Se4 tetrahedra, edges with two equivalent Ca(1)Se6 octahedra, edges with two equivalent Yb(1)Se6 octahedra, and edges with two equivalent In(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-53°. In(1) is bonded to one Se(1), one Se(2), and two equivalent Se(3) atoms to form InSe4 tetrahedra that share corners with two equivalent Yb(1)Se6 octahedra, corners with four equivalent Ca(1)Se6 octahedra,  an edgeedge with one Ca(1)Se6 octahedra, and edges with two equivalent Yb(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 58-66°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to one Ca(1), two equivalent Yb(1), and one In(1) atom to form distorted corner-sharing SeCaYb2In trigonal pyramids. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Ca(1), two equivalent Yb(1), and one In(1) atom. In the third Se site, Se(3) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(1), one Yb(1), and one In(1) atom. is represented by the CIF file [CIF]
data_CaYbInSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.064
_cell_length_b   8.321
_cell_length_c   14.531
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   854.114
_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  0.004  0.750  0.266  1.0
  Ca  Ca1  1  0.504  0.250  0.234  1.0
  Ca  Ca2  1  0.996  0.250  0.734  1.0
  Ca  Ca3  1  0.496  0.750  0.766  1.0
  Yb  Yb4  1  0.500  0.000  0.500  1.0
  Yb  Yb5  1  0.000  0.000  0.000  1.0
  Yb  Yb6  1  0.500  0.500  0.500  1.0
  Yb  Yb7  1  0.000  0.500  0.000  1.0
  In  In8  1  0.590  0.750  0.088  1.0
  In  In9  1  0.090  0.250  0.412  1.0
  In  In10  1  0.410  0.250  0.912  1.0
  In  In11  1  0.910  0.750  0.588  1.0
  Se  Se12  1  0.225  0.750  0.090  1.0
  Se  Se13  1  0.725  0.250  0.410  1.0
  Se  Se14  1  0.775  0.250  0.910  1.0
  Se  Se15  1  0.275  0.750  0.590  1.0
  Se  Se16  1  0.746  0.750  0.424  1.0
  Se  Se17  1  0.246  0.250  0.076  1.0
  Se  Se18  1  0.254  0.250  0.576  1.0
  Se  Se19  1  0.754  0.750  0.924  1.0
  Se  Se20  1  0.762  0.993  0.167  1.0
  Se  Se21  1  0.262  0.007  0.333  1.0
  Se  Se22  1  0.238  0.493  0.833  1.0
  Se  Se23  1  0.738  0.507  0.667  1.0
  Se  Se24  1  0.238  0.007  0.833  1.0
  Se  Se25  1  0.738  0.993  0.667  1.0
  Se  Se26  1  0.762  0.507  0.167  1.0
  Se  Se27  1  0.262  0.493  0.333  1.0
[/CIF]
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