The material described by MgY6Si2S14 crystallizes in the trigonal P3 space group. Mg(1) is bonded in an octahedral geometry to three equivalent S(3) and three equivalent S(4) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one S(1), one S(6), two equivalent S(3), two equivalent S(4), and two equivalent S(5) atoms. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one S(2), one S(5), two equivalent S(3), two equivalent S(4), and two equivalent S(6) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(5) atoms. In the second Si site, Si(2) is bonded in a tetrahedral geometry to one S(2) and three equivalent S(6) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Y(1) and one Si(1) atom to form distorted corner-sharing SY3Si tetrahedra. In the second S site, S(2) is bonded to three equivalent Y(2) and one Si(2) atom to form corner-sharing SY3Si tetrahedra. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Y(1), and two equivalent Y(2) atoms. In the fourth S site, S(4) is bonded to one Mg(1), two equivalent Y(1), and two equivalent Y(2) atoms to form distorted SY4Mg trigonal bipyramids that share corners with two equivalent S(1)Y3Si tetrahedra, corners with two equivalent S(2)Y3Si tetrahedra, corners with two equivalent S(4)Y4Mg trigonal bipyramids, and edges with two equivalent S(4)Y4Mg trigonal bipyramids. In the fifth S site, S(5) is bonded in a distorted rectangular see-saw-like geometry to one Y(2), two equivalent Y(1), and one Si(1) atom. In the sixth S site, S(6) is bonded in a distorted rectangular see-saw-like geometry to one Y(1), two equivalent Y(2), and one Si(2) atom. is represented by the CIF file [CIF]
data_Y6Mg(SiS7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.956
_cell_length_b   9.956
_cell_length_c   5.620
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   482.487
_cell_formula_units_Z   1
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
  Y  Y0  1  0.976  0.433  0.752  1.0
  Y  Y1  1  0.456  0.024  0.752  1.0
  Y  Y2  1  0.567  0.544  0.752  1.0
  Y  Y3  1  0.690  0.900  0.249  1.0
  Y  Y4  1  0.211  0.310  0.249  1.0
  Y  Y5  1  0.100  0.789  0.249  1.0
  Mg  Mg6  1  0.333  0.667  0.513  1.0
  Si  Si7  1  0.667  0.333  0.165  1.0
  Si  Si8  1  0.000  0.000  0.661  1.0
  S  S9  1  0.667  0.333  0.540  1.0
  S  S10  1  0.000  0.000  0.036  1.0
  S  S11  1  0.083  0.504  0.274  1.0
  S  S12  1  0.421  0.917  0.274  1.0
  S  S13  1  0.496  0.579  0.274  1.0
  S  S14  1  0.584  0.832  0.757  1.0
  S  S15  1  0.248  0.416  0.757  1.0
  S  S16  1  0.168  0.752  0.757  1.0
  S  S17  1  0.813  0.558  0.014  1.0
  S  S18  1  0.745  0.187  0.014  1.0
  S  S19  1  0.442  0.255  0.014  1.0
  S  S20  1  0.853  0.775  0.510  1.0
  S  S21  1  0.922  0.147  0.510  1.0
  S  S22  1  0.225  0.078  0.510  1.0
[/CIF]
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The material described by MgY6Si2S14 crystallizes in the trigonal P3 space group. Mg(1) is bonded in an octahedral geometry to three equivalent S(3) and three equivalent S(4) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one S(1), one S(6), two equivalent S(3), two equivalent S(4), and two equivalent S(5) atoms. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one S(2), one S(5), two equivalent S(3), two equivalent S(4), and two equivalent S(6) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a tetrahedral geometry to one S(1) and three equivalent S(5) atoms. In the second Si site, Si(2) is bonded in a tetrahedral geometry to one S(2) and three equivalent S(6) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Y(1) and one Si(1) atom to form distorted corner-sharing SY3Si tetrahedra. In the second S site, S(2) is bonded to three equivalent Y(2) and one Si(2) atom to form corner-sharing SY3Si tetrahedra. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Y(1), and two equivalent Y(2) atoms. In the fourth S site, S(4) is bonded to one Mg(1), two equivalent Y(1), and two equivalent Y(2) atoms to form distorted SY4Mg trigonal bipyramids that share corners with two equivalent S(1)Y3Si tetrahedra, corners with two equivalent S(2)Y3Si tetrahedra, corners with two equivalent S(4)Y4Mg trigonal bipyramids, and edges with two equivalent S(4)Y4Mg trigonal bipyramids. In the fifth S site, S(5) is bonded in a distorted rectangular see-saw-like geometry to one Y(2), two equivalent Y(1), and one Si(1) atom. In the sixth S site, S(6) is bonded in a distorted rectangular see-saw-like geometry to one Y(1), two equivalent Y(2), and one Si(2) atom. is represented by the CIF file [CIF]
data_Y6Mg(SiS7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.956
_cell_length_b   9.956
_cell_length_c   5.620
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   482.487
_cell_formula_units_Z   1
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
  Y  Y0  1  0.976  0.433  0.752  1.0
  Y  Y1  1  0.456  0.024  0.752  1.0
  Y  Y2  1  0.567  0.544  0.752  1.0
  Y  Y3  1  0.690  0.900  0.249  1.0
  Y  Y4  1  0.211  0.310  0.249  1.0
  Y  Y5  1  0.100  0.789  0.249  1.0
  Mg  Mg6  1  0.333  0.667  0.513  1.0
  Si  Si7  1  0.667  0.333  0.165  1.0
  Si  Si8  1  0.000  0.000  0.661  1.0
  S  S9  1  0.667  0.333  0.540  1.0
  S  S10  1  0.000  0.000  0.036  1.0
  S  S11  1  0.083  0.504  0.274  1.0
  S  S12  1  0.421  0.917  0.274  1.0
  S  S13  1  0.496  0.579  0.274  1.0
  S  S14  1  0.584  0.832  0.757  1.0
  S  S15  1  0.248  0.416  0.757  1.0
  S  S16  1  0.168  0.752  0.757  1.0
  S  S17  1  0.813  0.558  0.014  1.0
  S  S18  1  0.745  0.187  0.014  1.0
  S  S19  1  0.442  0.255  0.014  1.0
  S  S20  1  0.853  0.775  0.510  1.0
  S  S21  1  0.922  0.147  0.510  1.0
  S  S22  1  0.225  0.078  0.510  1.0
[/CIF]
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