The crystal structure described by K3Er7S12 crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one S(12), two equivalent S(3), two equivalent S(5), and two equivalent S(9) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one S(11), two equivalent S(10), two equivalent S(4), and two equivalent S(6) atoms. In the third K site, K(3) is bonded in a 6-coordinate geometry to one S(4), one S(6), two equivalent S(7), and two equivalent S(8) atoms. There are seven inequivalent Er sites. In the first Er site, Er(1) is bonded to one S(7), one S(9), two equivalent S(1), and two equivalent S(4) atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Er site, Er(2) is bonded to one S(10), one S(8), two equivalent S(2), and two equivalent S(3) atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third Er site, Er(3) is bonded to one S(11), one S(12), two equivalent S(5), and two equivalent S(6) atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles range from 13-15°. In the fourth Er site, Er(4) is bonded to one S(1), one S(5), two equivalent S(11), and two equivalent S(7) atoms to form edge-sharing ErS6 octahedra. In the fifth Er site, Er(5) is bonded to one S(2), one S(6), two equivalent S(12), and two equivalent S(8) atoms to form edge-sharing ErS6 octahedra. In the sixth Er site, Er(6) is bonded to one S(11), one S(3), two equivalent S(1), and two equivalent S(10) atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. In the seventh Er site, Er(7) is bonded to one S(12), one S(4), two equivalent S(2), and two equivalent S(9) atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. There are twelve inequivalent S sites. In the first S site, S(1) is bonded to one Er(4), two equivalent Er(1), and two equivalent Er(6) atoms to form SEr5 square pyramids that share corners with two equivalent S(4)K3Er3 octahedra,  a cornercorner with one S(5)K2Er3 trigonal bipyramid, corners with two equivalent S(10)K2Er3 trigonal bipyramids, corners with two equivalent S(3)K2Er3 trigonal bipyramids, corners with two equivalent S(9)K2Er3 trigonal bipyramids,  an edgeedge with one S(4)K3Er3 octahedra, edges with two equivalent S(1)Er5 square pyramids, edges with two equivalent S(7)K2Er3 square pyramids,  an edgeedge with one S(10)K2Er3 trigonal bipyramid, and edges with two equivalent S(11)KEr4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the second S site, S(2) is bonded to one Er(5), two equivalent Er(2), and two equivalent Er(7) atoms to form SEr5 square pyramids that share corners with two equivalent S(4)K3Er3 octahedra, corners with two equivalent S(10)K2Er3 trigonal bipyramids, corners with two equivalent S(3)K2Er3 trigonal bipyramids, corners with two equivalent S(9)K2Er3 trigonal bipyramids, edges with two equivalent S(2)Er5 square pyramids,  an edgeedge with one S(3)K2Er3 trigonal bipyramid,  an edgeedge with one S(9)K2Er3 trigonal bipyramid, and edges with two equivalent S(12)KEr4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 79°. In the third S site, S(3) is bonded to two equivalent K(1), one Er(6), and two equivalent Er(2) atoms to form distorted SK2Er3 trigonal bipyramids that share corners with two equivalent S(1)Er5 square pyramids, corners with two equivalent S(2)Er5 square pyramids,  a cornercorner with one S(11)KEr4 trigonal bipyramid, corners with two equivalent S(5)K2Er3 trigonal bipyramids, corners with two equivalent S(9)K2Er3 trigonal bipyramids, corners with two equivalent S(12)KEr4 trigonal bipyramids,  an edgeedge with one S(2)Er5 square pyramid,  an edgeedge with one S(5)K2Er3 trigonal bipyramid,  an edgeedge with one S(9)K2Er3 trigonal bipyramid, edges with two equivalent S(10)K2Er3 trigonal bipyramids, and edges with two equivalent S(3)K2Er3 trigonal bipyramids. In the fourth S site, S(4) is bonded to one K(3), two equivalent K(2), one Er(7), and two equivalent Er(1) atoms to form distorted SK3Er3 octahedra that share corners with two equivalent S(1)Er5 square pyramids, corners with two equivalent S(2)Er5 square pyramids,  a cornercorner with one S(12)KEr4 trigonal bipyramid, corners with two equivalent S(10)K2Er3 trigonal bipyramids, corners with two equivalent S(11)KEr4 trigonal bipyramids, edges with two equivalent S(4)K3Er3 octahedra,  an edgeedge with one S(1)Er5 square pyramid, edges with two equivalent S(7)K2Er3 square pyramids,  an edgeedge with one S(10)K2Er3 trigonal bipyramid, and edges with two equivalent S(9)K2Er3 trigonal bipyramids. In the fifth S site, S(5) is bonded to two equivalent K(1), one Er(4), and two equivalent Er(3) atoms to form distorted SK2Er3 trigonal bipyramids that share  a cornercorner with one S(1)Er5 square pyramid, corners with two equivalent S(7)K2Er3 square pyramids, corners with two equivalent S(3)K2Er3 trigonal bipyramids, corners with two equivalent S(9)K2Er3 trigonal bipyramids,  an edgeedge with one S(3)K2Er3 trigonal bipyramid,  an edgeedge with one S(9)K2Er3 trigonal bipyramid, edges with two equivalent S(5)K2Er3 trigonal bipyramids, edges with two equivalent S(11)KEr4 trigonal bipyramids, and edges with two equivalent S(12)KEr4 trigonal bipyramids. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one K(3), two equivalent K(2), one Er(5), and two equivalent Er(3) atoms. In the seventh S site, S(7) is bonded to two equivalent K(3), one Er(1), and two equivalent Er(4) atoms to form SK2Er3 square pyramids that share  a cornercorner with one S(9)K2Er3 trigonal bipyramid, corners with two equivalent S(5)K2Er3 trigonal bipyramids, corners with two equivalent S(11)KEr4 trigonal bipyramids, edges with two equivalent S(4)K3Er3 octahedra, edges with two equivalent S(1)Er5 square pyramids, edges with two equivalent S(7)K2Er3 square pyramids, and  an edgeedge with one S(11)KEr4 trigonal bipyramid. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to two equivalent K(3), one Er(2), and two equivalent Er(5) atoms. In the ninth S site, S(9) is bonded to two equivalent K(1), one Er(1), and two equivalent Er(7) atoms to form distorted SK2Er3 trigonal bipyramids that share  a cornercorner with one S(7)K2Er3 square pyramid, corners with two equivalent S(1)Er5 square pyramids, corners with two equivalent S(2)Er5 square pyramids, corners with two equivalent S(3)K2Er3 trigonal bipyramids, corners with two equivalent S(5)K2Er3 trigonal bipyramids, edges with two equivalent S(4)K3Er3 octahedra,  an edgeedge with one S(2)Er5 square pyramid,  an edgeedge with one S(3)K2Er3 trigonal bipyramid,  an edgeedge with one S(5)K2Er3 trigonal bipyramid, edges with two equivalent S(9)K2Er3 trigonal bipyramids, and edges with two equivalent S(12)KEr4 trigonal bipyramids. In the tenth S site, S(10) is bonded to two equivalent K(2), one Er(2), and two equivalent Er(6) atoms to form distorted SK2Er3 trigonal bipyramids that share corners with two equivalent S(4)K3Er3 octahedra, corners with two equivalent S(1)Er5 square pyramids, corners with two equivalent S(2)Er5 square pyramids,  an edgeedge with one S(4)K3Er3 octahedra,  an edgeedge with one S(1)Er5 square pyramid, edges with two equivalent S(10)K2Er3 trigonal bipyramids, edges with two equivalent S(3)K2Er3 trigonal bipyramids, and edges with two equivalent S(11)KEr4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the eleventh S site, S(11) is bonded to one K(2), one Er(3), one Er(6), and two equivalent Er(4) atoms to form distorted SKEr4 trigonal bipyramids that share corners with two equivalent S(4)K3Er3 octahedra, corners with two equivalent S(7)K2Er3 square pyramids,  a cornercorner with one S(3)K2Er3 trigonal bipyramid,  a cornercorner with one S(12)KEr4 trigonal bipyramid, corners with two equivalent S(11)KEr4 trigonal bipyramids,  an edgeedge with one S(7)K2Er3 square pyramid, edges with two equivalent S(1)Er5 square pyramids, edges with two equivalent S(10)K2Er3 trigonal bipyramids, and edges with two equivalent S(5)K2Er3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 36°. In the twelfth S site, S(12) is bonded to one K(1), one Er(3), one Er(7), and two equivalent Er(5) atoms to form distorted SKEr4 trigonal bipyramids that share  a cornercorner with one S(4)K3Er3 octahedra,  a cornercorner with one S(11)KEr4 trigonal bipyramid, corners with two equivalent S(3)K2Er3 trigonal bipyramids, corners with two equivalent S(12)KEr4 trigonal bipyramids, edges with two equivalent S(2)Er5 square pyramids, edges with two equivalent S(5)K2Er3 trigonal bipyramids, and edges with two equivalent S(9)K2Er3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. is represented by the CIF card [CIF]
data_K3Er7S12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.938
_cell_length_b   11.850
_cell_length_c   24.524
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1144.327
_cell_formula_units_Z   2
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
  K  K0  1  0.500  0.549  0.131  1.0
  K  K1  1  0.500  0.943  0.861  1.0
  K  K2  1  0.000  0.057  0.361  1.0
  K  K3  1  0.000  0.451  0.631  1.0
  K  K4  1  0.500  0.810  0.472  1.0
  K  K5  1  0.000  0.190  0.972  1.0
  Er  Er6  1  0.500  0.313  0.820  1.0
  Er  Er7  1  0.500  0.192  0.179  1.0
  Er  Er8  1  0.000  0.808  0.679  1.0
  Er  Er9  1  0.000  0.687  0.320  1.0
  Er  Er10  1  0.000  0.245  0.499  1.0
  Er  Er11  1  0.500  0.755  0.999  1.0
  Er  Er12  1  0.500  0.478  0.422  1.0
  Er  Er13  1  0.500  0.020  0.581  1.0
  Er  Er14  1  0.000  0.980  0.081  1.0
  Er  Er15  1  0.000  0.522  0.922  1.0
  Er  Er16  1  0.500  0.645  0.789  1.0
  Er  Er17  1  0.500  0.854  0.211  1.0
  Er  Er18  1  0.000  0.146  0.711  1.0
  Er  Er19  1  0.000  0.355  0.289  1.0
  S  S20  1  0.500  0.519  0.308  1.0
  S  S21  1  0.500  0.980  0.693  1.0
  S  S22  1  0.000  0.020  0.193  1.0
  S  S23  1  0.000  0.481  0.808  1.0
  S  S24  1  0.500  0.657  0.679  1.0
  S  S25  1  0.500  0.841  0.323  1.0
  S  S26  1  0.000  0.159  0.823  1.0
  S  S27  1  0.000  0.343  0.179  1.0
  S  S28  1  0.500  0.395  0.522  1.0
  S  S29  1  0.500  0.089  0.477  1.0
  S  S30  1  0.000  0.911  0.977  1.0
  S  S31  1  0.000  0.605  0.022  1.0
  S  S32  1  0.500  0.367  0.926  1.0
  S  S33  1  0.500  0.134  0.073  1.0
  S  S34  1  0.000  0.866  0.573  1.0
  S  S35  1  0.000  0.633  0.426  1.0
  S  S36  1  0.500  0.295  0.712  1.0
  S  S37  1  0.500  0.206  0.287  1.0
  S  S38  1  0.000  0.794  0.787  1.0
  S  S39  1  0.000  0.705  0.212  1.0
  S  S40  1  0.500  0.671  0.898  1.0
  S  S41  1  0.500  0.830  0.102  1.0
  S  S42  1  0.000  0.170  0.602  1.0
  S  S43  1  0.000  0.329  0.398  1.0
[/CIF]
.
The crystal structure described by K3Er7S12 crystallizes in the orthorhombic Pmn2_1 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to one S(12), two equivalent S(3), two equivalent S(5), and two equivalent S(9) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one S(11), two equivalent S(10), two equivalent S(4), and two equivalent S(6) atoms. In the third K site, K(3) is bonded in a 6-coordinate geometry to one S(4), one S(6), two equivalent S(7), and two equivalent S(8) atoms. There are seven inequivalent Er sites. In the first Er site, Er(1) is bonded to one S(7), one S(9), two equivalent S(1), and two equivalent S(4) atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Er site, Er(2) is bonded to one S(10), one S(8), two equivalent S(2), and two equivalent S(3) atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third Er site, Er(3) is bonded to one S(11), one S(12), two equivalent S(5), and two equivalent S(6) atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles range from 13-15°. In the fourth Er site, Er(4) is bonded to one S(1), one S(5), two equivalent S(11), and two equivalent S(7) atoms to form edge-sharing ErS6 octahedra. In the fifth Er site, Er(5) is bonded to one S(2), one S(6), two equivalent S(12), and two equivalent S(8) atoms to form edge-sharing ErS6 octahedra. In the sixth Er site, Er(6) is bonded to one S(11), one S(3), two equivalent S(1), and two equivalent S(10) atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. In the seventh Er site, Er(7) is bonded to one S(12), one S(4), two equivalent S(2), and two equivalent S(9) atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. There are twelve inequivalent S sites. In the first S site, S(1) is bonded to one Er(4), two equivalent Er(1), and two equivalent Er(6) atoms to form SEr5 square pyramids that share corners with two equivalent S(4)K3Er3 octahedra,  a cornercorner with one S(5)K2Er3 trigonal bipyramid, corners with two equivalent S(10)K2Er3 trigonal bipyramids, corners with two equivalent S(3)K2Er3 trigonal bipyramids, corners with two equivalent S(9)K2Er3 trigonal bipyramids,  an edgeedge with one S(4)K3Er3 octahedra, edges with two equivalent S(1)Er5 square pyramids, edges with two equivalent S(7)K2Er3 square pyramids,  an edgeedge with one S(10)K2Er3 trigonal bipyramid, and edges with two equivalent S(11)KEr4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the second S site, S(2) is bonded to one Er(5), two equivalent Er(2), and two equivalent Er(7) atoms to form SEr5 square pyramids that share corners with two equivalent S(4)K3Er3 octahedra, corners with two equivalent S(10)K2Er3 trigonal bipyramids, corners with two equivalent S(3)K2Er3 trigonal bipyramids, corners with two equivalent S(9)K2Er3 trigonal bipyramids, edges with two equivalent S(2)Er5 square pyramids,  an edgeedge with one S(3)K2Er3 trigonal bipyramid,  an edgeedge with one S(9)K2Er3 trigonal bipyramid, and edges with two equivalent S(12)KEr4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 79°. In the third S site, S(3) is bonded to two equivalent K(1), one Er(6), and two equivalent Er(2) atoms to form distorted SK2Er3 trigonal bipyramids that share corners with two equivalent S(1)Er5 square pyramids, corners with two equivalent S(2)Er5 square pyramids,  a cornercorner with one S(11)KEr4 trigonal bipyramid, corners with two equivalent S(5)K2Er3 trigonal bipyramids, corners with two equivalent S(9)K2Er3 trigonal bipyramids, corners with two equivalent S(12)KEr4 trigonal bipyramids,  an edgeedge with one S(2)Er5 square pyramid,  an edgeedge with one S(5)K2Er3 trigonal bipyramid,  an edgeedge with one S(9)K2Er3 trigonal bipyramid, edges with two equivalent S(10)K2Er3 trigonal bipyramids, and edges with two equivalent S(3)K2Er3 trigonal bipyramids. In the fourth S site, S(4) is bonded to one K(3), two equivalent K(2), one Er(7), and two equivalent Er(1) atoms to form distorted SK3Er3 octahedra that share corners with two equivalent S(1)Er5 square pyramids, corners with two equivalent S(2)Er5 square pyramids,  a cornercorner with one S(12)KEr4 trigonal bipyramid, corners with two equivalent S(10)K2Er3 trigonal bipyramids, corners with two equivalent S(11)KEr4 trigonal bipyramids, edges with two equivalent S(4)K3Er3 octahedra,  an edgeedge with one S(1)Er5 square pyramid, edges with two equivalent S(7)K2Er3 square pyramids,  an edgeedge with one S(10)K2Er3 trigonal bipyramid, and edges with two equivalent S(9)K2Er3 trigonal bipyramids. In the fifth S site, S(5) is bonded to two equivalent K(1), one Er(4), and two equivalent Er(3) atoms to form distorted SK2Er3 trigonal bipyramids that share  a cornercorner with one S(1)Er5 square pyramid, corners with two equivalent S(7)K2Er3 square pyramids, corners with two equivalent S(3)K2Er3 trigonal bipyramids, corners with two equivalent S(9)K2Er3 trigonal bipyramids,  an edgeedge with one S(3)K2Er3 trigonal bipyramid,  an edgeedge with one S(9)K2Er3 trigonal bipyramid, edges with two equivalent S(5)K2Er3 trigonal bipyramids, edges with two equivalent S(11)KEr4 trigonal bipyramids, and edges with two equivalent S(12)KEr4 trigonal bipyramids. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one K(3), two equivalent K(2), one Er(5), and two equivalent Er(3) atoms. In the seventh S site, S(7) is bonded to two equivalent K(3), one Er(1), and two equivalent Er(4) atoms to form SK2Er3 square pyramids that share  a cornercorner with one S(9)K2Er3 trigonal bipyramid, corners with two equivalent S(5)K2Er3 trigonal bipyramids, corners with two equivalent S(11)KEr4 trigonal bipyramids, edges with two equivalent S(4)K3Er3 octahedra, edges with two equivalent S(1)Er5 square pyramids, edges with two equivalent S(7)K2Er3 square pyramids, and  an edgeedge with one S(11)KEr4 trigonal bipyramid. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to two equivalent K(3), one Er(2), and two equivalent Er(5) atoms. In the ninth S site, S(9) is bonded to two equivalent K(1), one Er(1), and two equivalent Er(7) atoms to form distorted SK2Er3 trigonal bipyramids that share  a cornercorner with one S(7)K2Er3 square pyramid, corners with two equivalent S(1)Er5 square pyramids, corners with two equivalent S(2)Er5 square pyramids, corners with two equivalent S(3)K2Er3 trigonal bipyramids, corners with two equivalent S(5)K2Er3 trigonal bipyramids, edges with two equivalent S(4)K3Er3 octahedra,  an edgeedge with one S(2)Er5 square pyramid,  an edgeedge with one S(3)K2Er3 trigonal bipyramid,  an edgeedge with one S(5)K2Er3 trigonal bipyramid, edges with two equivalent S(9)K2Er3 trigonal bipyramids, and edges with two equivalent S(12)KEr4 trigonal bipyramids. In the tenth S site, S(10) is bonded to two equivalent K(2), one Er(2), and two equivalent Er(6) atoms to form distorted SK2Er3 trigonal bipyramids that share corners with two equivalent S(4)K3Er3 octahedra, corners with two equivalent S(1)Er5 square pyramids, corners with two equivalent S(2)Er5 square pyramids,  an edgeedge with one S(4)K3Er3 octahedra,  an edgeedge with one S(1)Er5 square pyramid, edges with two equivalent S(10)K2Er3 trigonal bipyramids, edges with two equivalent S(3)K2Er3 trigonal bipyramids, and edges with two equivalent S(11)KEr4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the eleventh S site, S(11) is bonded to one K(2), one Er(3), one Er(6), and two equivalent Er(4) atoms to form distorted SKEr4 trigonal bipyramids that share corners with two equivalent S(4)K3Er3 octahedra, corners with two equivalent S(7)K2Er3 square pyramids,  a cornercorner with one S(3)K2Er3 trigonal bipyramid,  a cornercorner with one S(12)KEr4 trigonal bipyramid, corners with two equivalent S(11)KEr4 trigonal bipyramids,  an edgeedge with one S(7)K2Er3 square pyramid, edges with two equivalent S(1)Er5 square pyramids, edges with two equivalent S(10)K2Er3 trigonal bipyramids, and edges with two equivalent S(5)K2Er3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 36°. In the twelfth S site, S(12) is bonded to one K(1), one Er(3), one Er(7), and two equivalent Er(5) atoms to form distorted SKEr4 trigonal bipyramids that share  a cornercorner with one S(4)K3Er3 octahedra,  a cornercorner with one S(11)KEr4 trigonal bipyramid, corners with two equivalent S(3)K2Er3 trigonal bipyramids, corners with two equivalent S(12)KEr4 trigonal bipyramids, edges with two equivalent S(2)Er5 square pyramids, edges with two equivalent S(5)K2Er3 trigonal bipyramids, and edges with two equivalent S(9)K2Er3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. is represented by the CIF card [CIF]
data_K3Er7S12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.938
_cell_length_b   11.850
_cell_length_c   24.524
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1144.327
_cell_formula_units_Z   2
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
  K  K0  1  0.500  0.549  0.131  1.0
  K  K1  1  0.500  0.943  0.861  1.0
  K  K2  1  0.000  0.057  0.361  1.0
  K  K3  1  0.000  0.451  0.631  1.0
  K  K4  1  0.500  0.810  0.472  1.0
  K  K5  1  0.000  0.190  0.972  1.0
  Er  Er6  1  0.500  0.313  0.820  1.0
  Er  Er7  1  0.500  0.192  0.179  1.0
  Er  Er8  1  0.000  0.808  0.679  1.0
  Er  Er9  1  0.000  0.687  0.320  1.0
  Er  Er10  1  0.000  0.245  0.499  1.0
  Er  Er11  1  0.500  0.755  0.999  1.0
  Er  Er12  1  0.500  0.478  0.422  1.0
  Er  Er13  1  0.500  0.020  0.581  1.0
  Er  Er14  1  0.000  0.980  0.081  1.0
  Er  Er15  1  0.000  0.522  0.922  1.0
  Er  Er16  1  0.500  0.645  0.789  1.0
  Er  Er17  1  0.500  0.854  0.211  1.0
  Er  Er18  1  0.000  0.146  0.711  1.0
  Er  Er19  1  0.000  0.355  0.289  1.0
  S  S20  1  0.500  0.519  0.308  1.0
  S  S21  1  0.500  0.980  0.693  1.0
  S  S22  1  0.000  0.020  0.193  1.0
  S  S23  1  0.000  0.481  0.808  1.0
  S  S24  1  0.500  0.657  0.679  1.0
  S  S25  1  0.500  0.841  0.323  1.0
  S  S26  1  0.000  0.159  0.823  1.0
  S  S27  1  0.000  0.343  0.179  1.0
  S  S28  1  0.500  0.395  0.522  1.0
  S  S29  1  0.500  0.089  0.477  1.0
  S  S30  1  0.000  0.911  0.977  1.0
  S  S31  1  0.000  0.605  0.022  1.0
  S  S32  1  0.500  0.367  0.926  1.0
  S  S33  1  0.500  0.134  0.073  1.0
  S  S34  1  0.000  0.866  0.573  1.0
  S  S35  1  0.000  0.633  0.426  1.0
  S  S36  1  0.500  0.295  0.712  1.0
  S  S37  1  0.500  0.206  0.287  1.0
  S  S38  1  0.000  0.794  0.787  1.0
  S  S39  1  0.000  0.705  0.212  1.0
  S  S40  1  0.500  0.671  0.898  1.0
  S  S41  1  0.500  0.830  0.102  1.0
  S  S42  1  0.000  0.170  0.602  1.0
  S  S43  1  0.000  0.329  0.398  1.0
[/CIF]
.