The material described by CsErSiS4 crystallizes in the orthorhombic P2_12_12_1 space group. Cs(1) is bonded in a 8-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms. Er(1) is bonded in a 7-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. Si(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Er(1), and one Si(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to two equivalent Cs(1), two equivalent Er(1), and one Si(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to three equivalent Cs(1), one Er(1), and one Si(1) atom. In the fourth S site, S(4) is bonded in a distorted see-saw-like geometry to one Cs(1), two equivalent Er(1), and one Si(1) atom. is represented by the CIF file [CIF]
data_CsErSiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.387
_cell_length_b   6.722
_cell_length_c   17.964
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   771.268
_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  0.513  0.994  0.532  1.0
  Cs  Cs1  1  0.013  0.506  0.468  1.0
  Cs  Cs2  1  0.487  0.494  0.968  1.0
  Cs  Cs3  1  0.987  0.006  0.032  1.0
  Er  Er4  1  0.709  0.978  0.272  1.0
  Er  Er5  1  0.209  0.522  0.728  1.0
  Er  Er6  1  0.291  0.478  0.228  1.0
  Er  Er7  1  0.791  0.022  0.772  1.0
  Si  Si8  1  0.709  0.483  0.670  1.0
  Si  Si9  1  0.291  0.983  0.830  1.0
  Si  Si10  1  0.791  0.517  0.170  1.0
  Si  Si11  1  0.209  0.017  0.330  1.0
  S  S12  1  0.066  0.753  0.851  1.0
  S  S13  1  0.566  0.747  0.149  1.0
  S  S14  1  0.934  0.253  0.649  1.0
  S  S15  1  0.434  0.247  0.351  1.0
  S  S16  1  0.396  0.753  0.340  1.0
  S  S17  1  0.104  0.247  0.840  1.0
  S  S18  1  0.896  0.747  0.660  1.0
  S  S19  1  0.604  0.253  0.160  1.0
  S  S20  1  0.945  0.011  0.401  1.0
  S  S21  1  0.445  0.489  0.599  1.0
  S  S22  1  0.055  0.511  0.099  1.0
  S  S23  1  0.555  0.989  0.901  1.0
  S  S24  1  0.398  0.919  0.720  1.0
  S  S25  1  0.898  0.581  0.280  1.0
  S  S26  1  0.602  0.419  0.780  1.0
  S  S27  1  0.102  0.081  0.220  1.0
[/CIF]
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The material described by CsErSiS4 crystallizes in the orthorhombic P2_12_12_1 space group. Cs(1) is bonded in a 8-coordinate geometry to one S(4), two equivalent S(1), two equivalent S(2), and three equivalent S(3) atoms. Er(1) is bonded in a 7-coordinate geometry to one S(3), two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms. Si(1) is bonded in a tetrahedral geometry to one S(1), one S(2), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Er(1), and one Si(1) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to two equivalent Cs(1), two equivalent Er(1), and one Si(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to three equivalent Cs(1), one Er(1), and one Si(1) atom. In the fourth S site, S(4) is bonded in a distorted see-saw-like geometry to one Cs(1), two equivalent Er(1), and one Si(1) atom. is represented by the CIF file [CIF]
data_CsErSiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.387
_cell_length_b   6.722
_cell_length_c   17.964
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   771.268
_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  0.513  0.994  0.532  1.0
  Cs  Cs1  1  0.013  0.506  0.468  1.0
  Cs  Cs2  1  0.487  0.494  0.968  1.0
  Cs  Cs3  1  0.987  0.006  0.032  1.0
  Er  Er4  1  0.709  0.978  0.272  1.0
  Er  Er5  1  0.209  0.522  0.728  1.0
  Er  Er6  1  0.291  0.478  0.228  1.0
  Er  Er7  1  0.791  0.022  0.772  1.0
  Si  Si8  1  0.709  0.483  0.670  1.0
  Si  Si9  1  0.291  0.983  0.830  1.0
  Si  Si10  1  0.791  0.517  0.170  1.0
  Si  Si11  1  0.209  0.017  0.330  1.0
  S  S12  1  0.066  0.753  0.851  1.0
  S  S13  1  0.566  0.747  0.149  1.0
  S  S14  1  0.934  0.253  0.649  1.0
  S  S15  1  0.434  0.247  0.351  1.0
  S  S16  1  0.396  0.753  0.340  1.0
  S  S17  1  0.104  0.247  0.840  1.0
  S  S18  1  0.896  0.747  0.660  1.0
  S  S19  1  0.604  0.253  0.160  1.0
  S  S20  1  0.945  0.011  0.401  1.0
  S  S21  1  0.445  0.489  0.599  1.0
  S  S22  1  0.055  0.511  0.099  1.0
  S  S23  1  0.555  0.989  0.901  1.0
  S  S24  1  0.398  0.919  0.720  1.0
  S  S25  1  0.898  0.581  0.280  1.0
  S  S26  1  0.602  0.419  0.780  1.0
  S  S27  1  0.102  0.081  0.220  1.0
[/CIF]
.