The structure described by SrCu3Fe4O12 crystallizes in the trigonal R-3 space group. Sr(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form SrO12 cuboctahedra that share faces with two equivalent Fe(2)O6 octahedra and faces with six equivalent Fe(1)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. In the second Fe site, Fe(2) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Fe(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1), one Fe(1), one Fe(2), and one Cu(1) atom. is represented by the CIF file [CIF]
data_SrFe4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.477
_cell_length_b   6.477
_cell_length_c   6.457
_cell_angle_alpha   70.591
_cell_angle_beta   70.584
_cell_angle_gamma   109.527
_symmetry_Int_Tables_number   1
_cell_volume   208.680
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  1.000  0.500  0.000  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.000  1.000  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Cu  Cu5  1  0.500  1.000  0.500  1.0
  Cu  Cu6  1  0.500  0.500  1.000  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.830  0.514  0.315  1.0
  O  O9  1  0.170  0.486  0.685  1.0
  O  O10  1  0.828  0.145  0.687  1.0
  O  O11  1  0.172  0.855  0.313  1.0
  O  O12  1  0.684  0.170  0.145  1.0
  O  O13  1  0.316  0.830  0.855  1.0
  O  O14  1  0.317  0.172  0.515  1.0
  O  O15  1  0.683  0.828  0.485  1.0
  O  O16  1  0.486  0.316  0.829  1.0
  O  O17  1  0.514  0.684  0.171  1.0
  O  O18  1  0.855  0.683  0.832  1.0
  O  O19  1  0.145  0.317  0.168  1.0
[/CIF]
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The structure described by SrCu3Fe4O12 crystallizes in the trigonal R-3 space group. Sr(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form SrO12 cuboctahedra that share faces with two equivalent Fe(2)O6 octahedra and faces with six equivalent Fe(1)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. In the second Fe site, Fe(2) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with two equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Fe(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1), one Fe(1), one Fe(2), and one Cu(1) atom. is represented by the CIF file [CIF]
data_SrFe4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.477
_cell_length_b   6.477
_cell_length_c   6.457
_cell_angle_alpha   70.591
_cell_angle_beta   70.584
_cell_angle_gamma   109.527
_symmetry_Int_Tables_number   1
_cell_volume   208.680
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  1.000  0.500  0.000  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.000  1.000  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Cu  Cu5  1  0.500  1.000  0.500  1.0
  Cu  Cu6  1  0.500  0.500  1.000  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.830  0.514  0.315  1.0
  O  O9  1  0.170  0.486  0.685  1.0
  O  O10  1  0.828  0.145  0.687  1.0
  O  O11  1  0.172  0.855  0.313  1.0
  O  O12  1  0.684  0.170  0.145  1.0
  O  O13  1  0.316  0.830  0.855  1.0
  O  O14  1  0.317  0.172  0.515  1.0
  O  O15  1  0.683  0.828  0.485  1.0
  O  O16  1  0.486  0.316  0.829  1.0
  O  O17  1  0.514  0.684  0.171  1.0
  O  O18  1  0.855  0.683  0.832  1.0
  O  O19  1  0.145  0.317  0.168  1.0
[/CIF]
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