The material described by MgEr6(GeS7)2 crystallizes in the trigonal P3 space group. Mg(1) is bonded in an octahedral geometry to three equivalent S(1) and three equivalent S(2) atoms. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded in a 8-coordinate geometry to one S(3), one S(6), two equivalent S(1), two equivalent S(2), and two equivalent S(5) atoms. In the second Er site, Er(2) is bonded in a 8-coordinate geometry to one S(4), one S(5), two equivalent S(1), two equivalent S(2), and two equivalent S(6) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(5) atoms. In the second Ge site, Ge(2) is bonded in a tetrahedral geometry to one S(4) and three equivalent S(6) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Er(1), and two equivalent Er(2) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Er(1), and two equivalent Er(2) atoms. In the third S site, S(3) is bonded in a tetrahedral geometry to three equivalent Er(1) and one Ge(1) atom. In the fourth S site, S(4) is bonded in a tetrahedral geometry to three equivalent Er(2) and one Ge(2) atom. In the fifth S site, S(5) is bonded in a distorted rectangular see-saw-like geometry to one Er(2), two equivalent Er(1), and one Ge(1) atom. In the sixth S site, S(6) is bonded in a distorted rectangular see-saw-like geometry to one Er(1), two equivalent Er(2), and one Ge(2) atom. is represented by the CIF card [CIF]
data_Er6Mg(GeS7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.735
_cell_length_b   9.735
_cell_length_c   5.879
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   482.497
_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
  Er  Er0  1  0.971  0.526  0.260  1.0
  Er  Er1  1  0.554  0.029  0.260  1.0
  Er  Er2  1  0.474  0.446  0.260  1.0
  Er  Er3  1  0.691  0.807  0.765  1.0
  Er  Er4  1  0.116  0.309  0.765  1.0
  Er  Er5  1  0.193  0.884  0.765  1.0
  Mg  Mg6  1  0.333  0.667  0.454  1.0
  Ge  Ge7  1  0.667  0.333  0.837  1.0
  Ge  Ge8  1  0.000  0.000  0.342  1.0
  S  S9  1  0.183  0.414  0.209  1.0
  S  S10  1  0.231  0.817  0.209  1.0
  S  S11  1  0.586  0.769  0.209  1.0
  S  S12  1  0.482  0.918  0.692  1.0
  S  S13  1  0.437  0.518  0.692  1.0
  S  S14  1  0.082  0.563  0.692  1.0
  S  S15  1  0.667  0.333  0.462  1.0
  S  S16  1  0.000  0.000  0.964  1.0
  S  S17  1  0.428  0.186  0.999  1.0
  S  S18  1  0.758  0.572  0.999  1.0
  S  S19  1  0.814  0.242  0.999  1.0
  S  S20  1  0.238  0.146  0.505  1.0
  S  S21  1  0.908  0.762  0.505  1.0
  S  S22  1  0.854  0.092  0.505  1.0
[/CIF]
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The material described by MgEr6(GeS7)2 crystallizes in the trigonal P3 space group. Mg(1) is bonded in an octahedral geometry to three equivalent S(1) and three equivalent S(2) atoms. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded in a 8-coordinate geometry to one S(3), one S(6), two equivalent S(1), two equivalent S(2), and two equivalent S(5) atoms. In the second Er site, Er(2) is bonded in a 8-coordinate geometry to one S(4), one S(5), two equivalent S(1), two equivalent S(2), and two equivalent S(6) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(5) atoms. In the second Ge site, Ge(2) is bonded in a tetrahedral geometry to one S(4) and three equivalent S(6) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Er(1), and two equivalent Er(2) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Er(1), and two equivalent Er(2) atoms. In the third S site, S(3) is bonded in a tetrahedral geometry to three equivalent Er(1) and one Ge(1) atom. In the fourth S site, S(4) is bonded in a tetrahedral geometry to three equivalent Er(2) and one Ge(2) atom. In the fifth S site, S(5) is bonded in a distorted rectangular see-saw-like geometry to one Er(2), two equivalent Er(1), and one Ge(1) atom. In the sixth S site, S(6) is bonded in a distorted rectangular see-saw-like geometry to one Er(1), two equivalent Er(2), and one Ge(2) atom. is represented by the CIF card [CIF]
data_Er6Mg(GeS7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.735
_cell_length_b   9.735
_cell_length_c   5.879
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   482.497
_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
  Er  Er0  1  0.971  0.526  0.260  1.0
  Er  Er1  1  0.554  0.029  0.260  1.0
  Er  Er2  1  0.474  0.446  0.260  1.0
  Er  Er3  1  0.691  0.807  0.765  1.0
  Er  Er4  1  0.116  0.309  0.765  1.0
  Er  Er5  1  0.193  0.884  0.765  1.0
  Mg  Mg6  1  0.333  0.667  0.454  1.0
  Ge  Ge7  1  0.667  0.333  0.837  1.0
  Ge  Ge8  1  0.000  0.000  0.342  1.0
  S  S9  1  0.183  0.414  0.209  1.0
  S  S10  1  0.231  0.817  0.209  1.0
  S  S11  1  0.586  0.769  0.209  1.0
  S  S12  1  0.482  0.918  0.692  1.0
  S  S13  1  0.437  0.518  0.692  1.0
  S  S14  1  0.082  0.563  0.692  1.0
  S  S15  1  0.667  0.333  0.462  1.0
  S  S16  1  0.000  0.000  0.964  1.0
  S  S17  1  0.428  0.186  0.999  1.0
  S  S18  1  0.758  0.572  0.999  1.0
  S  S19  1  0.814  0.242  0.999  1.0
  S  S20  1  0.238  0.146  0.505  1.0
  S  S21  1  0.908  0.762  0.505  1.0
  S  S22  1  0.854  0.092  0.505  1.0
[/CIF]
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