The material described by Cs3GeAsSe5 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one As(1), one Se(1), one Se(3), two equivalent Se(2), two equivalent Se(4), and two equivalent Se(5) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one Se(1), one Se(4), two equivalent Se(3), and two equivalent Se(5) atoms. In the third Cs site, Cs(3) is bonded in a 7-coordinate geometry to one Se(2), one Se(4), one Se(5), two equivalent Se(1), and two equivalent Se(3) atoms. Ge(1) is bonded in a tetrahedral geometry to one Se(1), one Se(2), one Se(3), and one Se(4) atom. As(1) is bonded in a 3-coordinate geometry to one Cs(1), one Se(2), one Se(4), and one Se(5) atom. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(2), two equivalent Cs(3), and one Ge(1) atom. In the second Se site, Se(2) is bonded in a 2-coordinate geometry to one Cs(3), two equivalent Cs(1), one Ge(1), and one As(1) atom. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to one Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Ge(1) atom. In the fourth Se site, Se(4) is bonded to one Cs(2), one Cs(3), two equivalent Cs(1), one Ge(1), and one As(1) atom to form distorted SeCs4GeAs octahedra that share  a cornercorner with one Se(5)Cs5As octahedra, corners with two equivalent Se(4)Cs4GeAs octahedra, edges with two equivalent Se(5)Cs5As octahedra, and  a faceface with one Se(5)Cs5As octahedra. The corner-sharing octahedral tilt angles range from 26-48°. In the fifth Se site, Se(5) is bonded to one Cs(3), two equivalent Cs(1), two equivalent Cs(2), and one As(1) atom to form distorted SeCs5As octahedra that share  a cornercorner with one Se(4)Cs4GeAs octahedra, corners with two equivalent Se(5)Cs5As octahedra,  an edgeedge with one Se(5)Cs5As octahedra, edges with two equivalent Se(4)Cs4GeAs octahedra, and  a faceface with one Se(4)Cs4GeAs octahedra. The corner-sharing octahedral tilt angles range from 26-47°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3GeAsSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.846
_cell_length_b   7.936
_cell_length_c   20.036
_cell_angle_alpha   80.205
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1542.684
_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
  Cs  Cs0  1  0.560  0.919  0.239  1.0
  Cs  Cs1  1  0.301  0.372  0.542  1.0
  Cs  Cs2  1  0.060  0.581  0.261  1.0
  Cs  Cs3  1  0.211  0.969  0.414  1.0
  Cs  Cs4  1  0.940  0.419  0.739  1.0
  Cs  Cs5  1  0.789  0.031  0.586  1.0
  Cs  Cs6  1  0.199  0.872  0.042  1.0
  Cs  Cs7  1  0.711  0.531  0.086  1.0
  Cs  Cs8  1  0.289  0.469  0.914  1.0
  Cs  Cs9  1  0.440  0.081  0.761  1.0
  Cs  Cs10  1  0.699  0.628  0.458  1.0
  Cs  Cs11  1  0.801  0.128  0.958  1.0
  Ge  Ge12  1  0.209  0.796  0.629  1.0
  Ge  Ge13  1  0.791  0.204  0.371  1.0
  Ge  Ge14  1  0.709  0.704  0.871  1.0
  Ge  Ge15  1  0.291  0.296  0.129  1.0
  As  As16  1  0.958  0.129  0.200  1.0
  As  As17  1  0.042  0.871  0.800  1.0
  As  As18  1  0.458  0.371  0.300  1.0
  As  As19  1  0.542  0.629  0.700  1.0
  Se  Se20  1  0.904  0.591  0.928  1.0
  Se  Se21  1  0.294  0.574  0.722  1.0
  Se  Se22  1  0.596  0.091  0.428  1.0
  Se  Se23  1  0.540  0.820  0.931  1.0
  Se  Se24  1  0.114  0.026  0.684  1.0
  Se  Se25  1  0.960  0.320  0.431  1.0
  Se  Se26  1  0.794  0.926  0.778  1.0
  Se  Se27  1  0.116  0.076  0.863  1.0
  Se  Se28  1  0.386  0.526  0.184  1.0
  Se  Se29  1  0.884  0.924  0.137  1.0
  Se  Se30  1  0.040  0.680  0.569  1.0
  Se  Se31  1  0.460  0.180  0.069  1.0
  Se  Se32  1  0.206  0.074  0.222  1.0
  Se  Se33  1  0.616  0.424  0.637  1.0
  Se  Se34  1  0.404  0.909  0.572  1.0
  Se  Se35  1  0.096  0.409  0.072  1.0
  Se  Se36  1  0.384  0.576  0.363  1.0
  Se  Se37  1  0.614  0.474  0.816  1.0
  Se  Se38  1  0.886  0.974  0.316  1.0
  Se  Se39  1  0.706  0.426  0.278  1.0
[/CIF]
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The material described by Cs3GeAsSe5 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one As(1), one Se(1), one Se(3), two equivalent Se(2), two equivalent Se(4), and two equivalent Se(5) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one Se(1), one Se(4), two equivalent Se(3), and two equivalent Se(5) atoms. In the third Cs site, Cs(3) is bonded in a 7-coordinate geometry to one Se(2), one Se(4), one Se(5), two equivalent Se(1), and two equivalent Se(3) atoms. Ge(1) is bonded in a tetrahedral geometry to one Se(1), one Se(2), one Se(3), and one Se(4) atom. As(1) is bonded in a 3-coordinate geometry to one Cs(1), one Se(2), one Se(4), and one Se(5) atom. There are five inequivalent Se sites. In the first Se site, Se(1) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(2), two equivalent Cs(3), and one Ge(1) atom. In the second Se site, Se(2) is bonded in a 2-coordinate geometry to one Cs(3), two equivalent Cs(1), one Ge(1), and one As(1) atom. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to one Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Ge(1) atom. In the fourth Se site, Se(4) is bonded to one Cs(2), one Cs(3), two equivalent Cs(1), one Ge(1), and one As(1) atom to form distorted SeCs4GeAs octahedra that share  a cornercorner with one Se(5)Cs5As octahedra, corners with two equivalent Se(4)Cs4GeAs octahedra, edges with two equivalent Se(5)Cs5As octahedra, and  a faceface with one Se(5)Cs5As octahedra. The corner-sharing octahedral tilt angles range from 26-48°. In the fifth Se site, Se(5) is bonded to one Cs(3), two equivalent Cs(1), two equivalent Cs(2), and one As(1) atom to form distorted SeCs5As octahedra that share  a cornercorner with one Se(4)Cs4GeAs octahedra, corners with two equivalent Se(5)Cs5As octahedra,  an edgeedge with one Se(5)Cs5As octahedra, edges with two equivalent Se(4)Cs4GeAs octahedra, and  a faceface with one Se(4)Cs4GeAs octahedra. The corner-sharing octahedral tilt angles range from 26-47°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3GeAsSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.846
_cell_length_b   7.936
_cell_length_c   20.036
_cell_angle_alpha   80.205
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1542.684
_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
  Cs  Cs0  1  0.560  0.919  0.239  1.0
  Cs  Cs1  1  0.301  0.372  0.542  1.0
  Cs  Cs2  1  0.060  0.581  0.261  1.0
  Cs  Cs3  1  0.211  0.969  0.414  1.0
  Cs  Cs4  1  0.940  0.419  0.739  1.0
  Cs  Cs5  1  0.789  0.031  0.586  1.0
  Cs  Cs6  1  0.199  0.872  0.042  1.0
  Cs  Cs7  1  0.711  0.531  0.086  1.0
  Cs  Cs8  1  0.289  0.469  0.914  1.0
  Cs  Cs9  1  0.440  0.081  0.761  1.0
  Cs  Cs10  1  0.699  0.628  0.458  1.0
  Cs  Cs11  1  0.801  0.128  0.958  1.0
  Ge  Ge12  1  0.209  0.796  0.629  1.0
  Ge  Ge13  1  0.791  0.204  0.371  1.0
  Ge  Ge14  1  0.709  0.704  0.871  1.0
  Ge  Ge15  1  0.291  0.296  0.129  1.0
  As  As16  1  0.958  0.129  0.200  1.0
  As  As17  1  0.042  0.871  0.800  1.0
  As  As18  1  0.458  0.371  0.300  1.0
  As  As19  1  0.542  0.629  0.700  1.0
  Se  Se20  1  0.904  0.591  0.928  1.0
  Se  Se21  1  0.294  0.574  0.722  1.0
  Se  Se22  1  0.596  0.091  0.428  1.0
  Se  Se23  1  0.540  0.820  0.931  1.0
  Se  Se24  1  0.114  0.026  0.684  1.0
  Se  Se25  1  0.960  0.320  0.431  1.0
  Se  Se26  1  0.794  0.926  0.778  1.0
  Se  Se27  1  0.116  0.076  0.863  1.0
  Se  Se28  1  0.386  0.526  0.184  1.0
  Se  Se29  1  0.884  0.924  0.137  1.0
  Se  Se30  1  0.040  0.680  0.569  1.0
  Se  Se31  1  0.460  0.180  0.069  1.0
  Se  Se32  1  0.206  0.074  0.222  1.0
  Se  Se33  1  0.616  0.424  0.637  1.0
  Se  Se34  1  0.404  0.909  0.572  1.0
  Se  Se35  1  0.096  0.409  0.072  1.0
  Se  Se36  1  0.384  0.576  0.363  1.0
  Se  Se37  1  0.614  0.474  0.816  1.0
  Se  Se38  1  0.886  0.974  0.316  1.0
  Se  Se39  1  0.706  0.426  0.278  1.0
[/CIF]
.