The crystal structure described by Sr3Fe2O5Cu2S2 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(2) and eight equivalent O(1) 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 Fe(1)O5 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(1) atoms. Fe(1) is bonded to one O(2) and four equivalent O(1) atoms to form FeO5 square pyramids that share corners with five equivalent Fe(1)O5 square pyramids and faces with four equivalent Sr(1)O12 cuboctahedra. Cu(1) is bonded to four equivalent S(1) atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. S(1) is bonded in a 8-coordinate geometry to four equivalent Sr(2) and four equivalent Cu(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3Fe2Cu2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.621
_cell_length_b   13.621
_cell_length_c   13.621
_cell_angle_alpha   163.261
_cell_angle_beta   163.261
_cell_angle_gamma   23.758
_symmetry_Int_Tables_number   1
_cell_volume   209.573
_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  0.642  0.642  0.000  1.0
  Sr  Sr2  1  0.358  0.358  0.000  1.0
  Fe  Fe3  1  0.072  0.072  0.000  1.0
  Fe  Fe4  1  0.928  0.928  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  0.198  0.198  0.000  1.0
  S  S8  1  0.802  0.802  0.000  1.0
  O  O9  1  0.583  0.083  0.500  1.0
  O  O10  1  0.083  0.583  0.500  1.0
  O  O11  1  0.417  0.917  0.500  1.0
  O  O12  1  0.917  0.417  0.500  1.0
  O  O13  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Sr3Fe2O5Cu2S2 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(2) and eight equivalent O(1) 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 Fe(1)O5 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(1) atoms. Fe(1) is bonded to one O(2) and four equivalent O(1) atoms to form FeO5 square pyramids that share corners with five equivalent Fe(1)O5 square pyramids and faces with four equivalent Sr(1)O12 cuboctahedra. Cu(1) is bonded to four equivalent S(1) atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. S(1) is bonded in a 8-coordinate geometry to four equivalent Sr(2) and four equivalent Cu(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3Fe2Cu2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.621
_cell_length_b   13.621
_cell_length_c   13.621
_cell_angle_alpha   163.261
_cell_angle_beta   163.261
_cell_angle_gamma   23.758
_symmetry_Int_Tables_number   1
_cell_volume   209.573
_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  0.642  0.642  0.000  1.0
  Sr  Sr2  1  0.358  0.358  0.000  1.0
  Fe  Fe3  1  0.072  0.072  0.000  1.0
  Fe  Fe4  1  0.928  0.928  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  0.198  0.198  0.000  1.0
  S  S8  1  0.802  0.802  0.000  1.0
  O  O9  1  0.583  0.083  0.500  1.0
  O  O10  1  0.083  0.583  0.500  1.0
  O  O11  1  0.417  0.917  0.500  1.0
  O  O12  1  0.917  0.417  0.500  1.0
  O  O13  1  0.000  0.000  0.000  1.0
[/CIF]
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