The compound described by Sr3Sc2Cu2S2O5 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Sc(1)SO5 square pyramids. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to four equivalent S(1) and four equivalent O(2) atoms. Sc(1) is bonded to one S(1), one O(1), and four equivalent O(2) atoms to form distorted ScSO5 square pyramids that share corners with five equivalent Sc(1)SO5 square pyramids, corners with four equivalent Cu(1)S4 tetrahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Sc(1)SO5 square pyramids, corners with four equivalent Cu(1)S4 tetrahedra, and edges with four equivalent Cu(1)S4 tetrahedra. S(1) is bonded in a 9-coordinate geometry to four equivalent Sr(2), one Sc(1), and four equivalent Cu(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Sc(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Sc(1) atoms. is represented by the CIF file [CIF]
data_Sr3Sc2Cu2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.396
_cell_length_b   13.396
_cell_length_c   13.396
_cell_angle_alpha   162.411
_cell_angle_beta   162.411
_cell_angle_gamma   24.974
_symmetry_Int_Tables_number   1
_cell_volume   219.465
_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
  Sr  Sr0  1  0.500  0.500  0.000  1.0
  Sr  Sr1  1  0.645  0.645  0.000  1.0
  Sr  Sr2  1  0.355  0.355  0.000  1.0
  Sc  Sc3  1  0.924  0.924  0.000  1.0
  Sc  Sc4  1  0.076  0.076  0.000  1.0
  Cu  Cu5  1  0.750  0.250  0.500  1.0
  Cu  Cu6  1  0.250  0.750  0.500  1.0
  S  S7  1  0.801  0.801  0.000  1.0
  S  S8  1  0.199  0.199  0.000  1.0
  O  O9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.913  0.413  0.500  1.0
  O  O11  1  0.413  0.913  0.500  1.0
  O  O12  1  0.587  0.087  0.500  1.0
  O  O13  1  0.087  0.587  0.500  1.0
[/CIF]
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The compound described by Sr3Sc2Cu2S2O5 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Sc(1)SO5 square pyramids. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to four equivalent S(1) and four equivalent O(2) atoms. Sc(1) is bonded to one S(1), one O(1), and four equivalent O(2) atoms to form distorted ScSO5 square pyramids that share corners with five equivalent Sc(1)SO5 square pyramids, corners with four equivalent Cu(1)S4 tetrahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Sc(1)SO5 square pyramids, corners with four equivalent Cu(1)S4 tetrahedra, and edges with four equivalent Cu(1)S4 tetrahedra. S(1) is bonded in a 9-coordinate geometry to four equivalent Sr(2), one Sc(1), and four equivalent Cu(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Sc(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Sc(1) atoms. is represented by the CIF file [CIF]
data_Sr3Sc2Cu2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.396
_cell_length_b   13.396
_cell_length_c   13.396
_cell_angle_alpha   162.411
_cell_angle_beta   162.411
_cell_angle_gamma   24.974
_symmetry_Int_Tables_number   1
_cell_volume   219.465
_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
  Sr  Sr0  1  0.500  0.500  0.000  1.0
  Sr  Sr1  1  0.645  0.645  0.000  1.0
  Sr  Sr2  1  0.355  0.355  0.000  1.0
  Sc  Sc3  1  0.924  0.924  0.000  1.0
  Sc  Sc4  1  0.076  0.076  0.000  1.0
  Cu  Cu5  1  0.750  0.250  0.500  1.0
  Cu  Cu6  1  0.250  0.750  0.500  1.0
  S  S7  1  0.801  0.801  0.000  1.0
  S  S8  1  0.199  0.199  0.000  1.0
  O  O9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.913  0.413  0.500  1.0
  O  O11  1  0.413  0.913  0.500  1.0
  O  O12  1  0.587  0.087  0.500  1.0
  O  O13  1  0.087  0.587  0.500  1.0
[/CIF]
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