The compound described by CsSmGeSe4 crystallizes in the orthorhombic P2_12_12_1 space group. Cs(1) is bonded in a 8-coordinate geometry to one Se(4), two equivalent Se(2), two equivalent Se(3), and three equivalent Se(1) atoms. Sm(1) is bonded in a 7-coordinate geometry to one Se(1), two equivalent Se(2), two equivalent Se(3), and two equivalent Se(4) atoms. Ge(1) is bonded in a tetrahedral geometry to one Se(1), one Se(2), one Se(3), and one Se(4) atom. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Cs(1), one Sm(1), and one Ge(1) atom to form distorted corner-sharing SeCs3SmGe trigonal bipyramids. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Sm(1), and one Ge(1) atom. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Sm(1), and one Ge(1) atom. In the fourth Se site, Se(4) is bonded in a distorted see-saw-like geometry to one Cs(1), two equivalent Sm(1), and one Ge(1) atom. is represented by the CIF card [CIF]
data_CsSmGeSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.868
_cell_length_b   7.198
_cell_length_c   18.947
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   936.611
_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  0.995  0.506  0.468  1.0
  Cs  Cs1  1  0.505  0.494  0.968  1.0
  Cs  Cs2  1  0.495  0.994  0.532  1.0
  Cs  Cs3  1  0.005  0.006  0.032  1.0
  Sm  Sm4  1  0.793  0.019  0.773  1.0
  Sm  Sm5  1  0.707  0.981  0.273  1.0
  Sm  Sm6  1  0.293  0.481  0.227  1.0
  Sm  Sm7  1  0.207  0.519  0.727  1.0
  Ge  Ge8  1  0.710  0.483  0.667  1.0
  Ge  Ge9  1  0.790  0.517  0.167  1.0
  Ge  Ge10  1  0.210  0.017  0.333  1.0
  Ge  Ge11  1  0.290  0.983  0.833  1.0
  Se  Se12  1  0.565  0.987  0.909  1.0
  Se  Se13  1  0.935  0.013  0.409  1.0
  Se  Se14  1  0.065  0.513  0.091  1.0
  Se  Se15  1  0.435  0.487  0.591  1.0
  Se  Se16  1  0.944  0.244  0.647  1.0
  Se  Se17  1  0.556  0.756  0.147  1.0
  Se  Se18  1  0.444  0.256  0.353  1.0
  Se  Se19  1  0.056  0.744  0.853  1.0
  Se  Se20  1  0.904  0.756  0.655  1.0
  Se  Se21  1  0.596  0.244  0.155  1.0
  Se  Se22  1  0.404  0.744  0.345  1.0
  Se  Se23  1  0.096  0.256  0.845  1.0
  Se  Se24  1  0.598  0.414  0.783  1.0
  Se  Se25  1  0.902  0.586  0.283  1.0
  Se  Se26  1  0.098  0.086  0.217  1.0
  Se  Se27  1  0.402  0.914  0.717  1.0
[/CIF]
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The compound described by CsSmGeSe4 crystallizes in the orthorhombic P2_12_12_1 space group. Cs(1) is bonded in a 8-coordinate geometry to one Se(4), two equivalent Se(2), two equivalent Se(3), and three equivalent Se(1) atoms. Sm(1) is bonded in a 7-coordinate geometry to one Se(1), two equivalent Se(2), two equivalent Se(3), and two equivalent Se(4) atoms. Ge(1) is bonded in a tetrahedral geometry to one Se(1), one Se(2), one Se(3), and one Se(4) atom. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Cs(1), one Sm(1), and one Ge(1) atom to form distorted corner-sharing SeCs3SmGe trigonal bipyramids. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Sm(1), and one Ge(1) atom. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Sm(1), and one Ge(1) atom. In the fourth Se site, Se(4) is bonded in a distorted see-saw-like geometry to one Cs(1), two equivalent Sm(1), and one Ge(1) atom. is represented by the CIF card [CIF]
data_CsSmGeSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.868
_cell_length_b   7.198
_cell_length_c   18.947
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   936.611
_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  0.995  0.506  0.468  1.0
  Cs  Cs1  1  0.505  0.494  0.968  1.0
  Cs  Cs2  1  0.495  0.994  0.532  1.0
  Cs  Cs3  1  0.005  0.006  0.032  1.0
  Sm  Sm4  1  0.793  0.019  0.773  1.0
  Sm  Sm5  1  0.707  0.981  0.273  1.0
  Sm  Sm6  1  0.293  0.481  0.227  1.0
  Sm  Sm7  1  0.207  0.519  0.727  1.0
  Ge  Ge8  1  0.710  0.483  0.667  1.0
  Ge  Ge9  1  0.790  0.517  0.167  1.0
  Ge  Ge10  1  0.210  0.017  0.333  1.0
  Ge  Ge11  1  0.290  0.983  0.833  1.0
  Se  Se12  1  0.565  0.987  0.909  1.0
  Se  Se13  1  0.935  0.013  0.409  1.0
  Se  Se14  1  0.065  0.513  0.091  1.0
  Se  Se15  1  0.435  0.487  0.591  1.0
  Se  Se16  1  0.944  0.244  0.647  1.0
  Se  Se17  1  0.556  0.756  0.147  1.0
  Se  Se18  1  0.444  0.256  0.353  1.0
  Se  Se19  1  0.056  0.744  0.853  1.0
  Se  Se20  1  0.904  0.756  0.655  1.0
  Se  Se21  1  0.596  0.244  0.155  1.0
  Se  Se22  1  0.404  0.744  0.345  1.0
  Se  Se23  1  0.096  0.256  0.845  1.0
  Se  Se24  1  0.598  0.414  0.783  1.0
  Se  Se25  1  0.902  0.586  0.283  1.0
  Se  Se26  1  0.098  0.086  0.217  1.0
  Se  Se27  1  0.402  0.914  0.717  1.0
[/CIF]
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