The material described by Sr2FeReO6 crystallizes in the triclinic P-1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(1), one O(10), one O(11), one O(4), one O(5), one O(8), two equivalent O(12), two equivalent O(2), and two equivalent O(6) atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent Sr(3)O12 cuboctahedra, corners with three equivalent Sr(4)O12 cuboctahedra, corners with six equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(4)O12 cuboctahedra,  a faceface with one Re(3)O6 octahedra,  a faceface with one Fe(1)O6 octahedra, faces with three equivalent Re(1)O6 octahedra, and faces with three equivalent Fe(2)O6 octahedra. In the second Sr site, Sr(2) is bonded to one O(12), one O(2), one O(3), one O(6), one O(7), one O(9), two equivalent O(1), two equivalent O(11), and two equivalent O(5) atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent Sr(3)O12 cuboctahedra, corners with three equivalent Sr(4)O12 cuboctahedra, corners with six equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(3)O12 cuboctahedra,  a faceface with one Re(2)O6 octahedra,  a faceface with one Fe(2)O6 octahedra, faces with three equivalent Re(1)O6 octahedra, and faces with three equivalent Fe(1)O6 octahedra. In the third Sr site, Sr(3) is bonded to one O(1), one O(11), one O(5), three equivalent O(3), three equivalent O(7), and three equivalent O(9) atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent Sr(1)O12 cuboctahedra, corners with three equivalent Sr(2)O12 cuboctahedra, corners with six equivalent Sr(3)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(3)O12 cuboctahedra,  a faceface with one Re(1)O6 octahedra, faces with three equivalent Re(2)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. In the fourth Sr site, Sr(4) is bonded to one O(12), one O(2), one O(6), three equivalent O(10), three equivalent O(4), and three equivalent O(8) atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent Sr(1)O12 cuboctahedra, corners with three equivalent Sr(2)O12 cuboctahedra, corners with six equivalent Sr(4)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(4)O12 cuboctahedra,  a faceface with one Re(1)O6 octahedra, faces with three equivalent Re(3)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom to form ReO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  a faceface with one Sr(3)O12 cuboctahedra,  a faceface with one Sr(4)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, and faces with three equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the second Re site, Re(2) is bonded to two equivalent O(3), two equivalent O(7), and two equivalent O(9) atoms to form ReO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with two equivalent Sr(2)O12 cuboctahedra, and faces with six equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the third Re site, Re(3) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(8) atoms to form ReO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with six equivalent Sr(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-18°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Re(1)O6 octahedra, corners with three equivalent Re(2)O6 octahedra,  a faceface with one Sr(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra, and faces with four equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Re(1)O6 octahedra, corners with three equivalent Re(3)O6 octahedra,  a faceface with one Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-18°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), one Sr(3), two equivalent Sr(2), one Re(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OSr4FeRe octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second O site, O(2) is bonded to one Sr(2), one Sr(4), two equivalent Sr(1), one Re(1), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing OSr4FeRe octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the third O site, O(3) is bonded to one Sr(2), three equivalent Sr(3), one Re(2), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OSr4FeRe octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Sr(1), three equivalent Sr(4), one Re(3), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing OSr4FeRe octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(3), two equivalent Sr(2), one Re(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(4), two equivalent Sr(1), one Re(1), and one Fe(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Sr(2), three equivalent Sr(3), one Re(2), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Sr(1), three equivalent Sr(4), one Re(3), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Sr(2), three equivalent Sr(3), one Re(2), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Sr(1), three equivalent Sr(4), one Re(3), and one Fe(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(3), two equivalent Sr(2), one Re(1), and one Fe(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(4), two equivalent Sr(1), one Re(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2FeReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.606
_cell_length_b   5.608
_cell_length_c   5.640
_cell_angle_alpha   119.803
_cell_angle_beta   119.762
_cell_angle_gamma   90.029
_symmetry_Int_Tables_number   1
_cell_volume   126.183
_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
  Fe  Fe0  1  0.500  0.500  1.000  1.0
  O  O1  1  0.755  0.755  0.509  1.0
  O  O2  1  0.245  0.245  0.491  1.0
  O  O3  1  0.210  0.281  0.000  1.0
  O  O4  1  0.281  0.790  0.000  1.0
  O  O5  1  0.719  0.210  1.000  1.0
  O  O6  1  0.790  0.719  1.000  1.0
  Re  Re7  1  0.000  0.000  0.000  1.0
  Sr  Sr8  1  0.750  0.250  0.500  1.0
  Sr  Sr9  1  0.250  0.750  0.500  1.0
[/CIF]
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The material described by Sr2FeReO6 crystallizes in the triclinic P-1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(1), one O(10), one O(11), one O(4), one O(5), one O(8), two equivalent O(12), two equivalent O(2), and two equivalent O(6) atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent Sr(3)O12 cuboctahedra, corners with three equivalent Sr(4)O12 cuboctahedra, corners with six equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(4)O12 cuboctahedra,  a faceface with one Re(3)O6 octahedra,  a faceface with one Fe(1)O6 octahedra, faces with three equivalent Re(1)O6 octahedra, and faces with three equivalent Fe(2)O6 octahedra. In the second Sr site, Sr(2) is bonded to one O(12), one O(2), one O(3), one O(6), one O(7), one O(9), two equivalent O(1), two equivalent O(11), and two equivalent O(5) atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent Sr(3)O12 cuboctahedra, corners with three equivalent Sr(4)O12 cuboctahedra, corners with six equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(3)O12 cuboctahedra,  a faceface with one Re(2)O6 octahedra,  a faceface with one Fe(2)O6 octahedra, faces with three equivalent Re(1)O6 octahedra, and faces with three equivalent Fe(1)O6 octahedra. In the third Sr site, Sr(3) is bonded to one O(1), one O(11), one O(5), three equivalent O(3), three equivalent O(7), and three equivalent O(9) atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent Sr(1)O12 cuboctahedra, corners with three equivalent Sr(2)O12 cuboctahedra, corners with six equivalent Sr(3)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra, faces with three equivalent Sr(3)O12 cuboctahedra,  a faceface with one Re(1)O6 octahedra, faces with three equivalent Re(2)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. In the fourth Sr site, Sr(4) is bonded to one O(12), one O(2), one O(6), three equivalent O(10), three equivalent O(4), and three equivalent O(8) atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent Sr(1)O12 cuboctahedra, corners with three equivalent Sr(2)O12 cuboctahedra, corners with six equivalent Sr(4)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Sr(4)O12 cuboctahedra,  a faceface with one Re(1)O6 octahedra, faces with three equivalent Re(3)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom to form ReO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  a faceface with one Sr(3)O12 cuboctahedra,  a faceface with one Sr(4)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, and faces with three equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the second Re site, Re(2) is bonded to two equivalent O(3), two equivalent O(7), and two equivalent O(9) atoms to form ReO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, faces with two equivalent Sr(2)O12 cuboctahedra, and faces with six equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the third Re site, Re(3) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(8) atoms to form ReO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with six equivalent Sr(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-18°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Re(1)O6 octahedra, corners with three equivalent Re(2)O6 octahedra,  a faceface with one Sr(1)O12 cuboctahedra, faces with three equivalent Sr(2)O12 cuboctahedra, and faces with four equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Re(1)O6 octahedra, corners with three equivalent Re(3)O6 octahedra,  a faceface with one Sr(2)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(4)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-18°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), one Sr(3), two equivalent Sr(2), one Re(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OSr4FeRe octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second O site, O(2) is bonded to one Sr(2), one Sr(4), two equivalent Sr(1), one Re(1), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing OSr4FeRe octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the third O site, O(3) is bonded to one Sr(2), three equivalent Sr(3), one Re(2), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OSr4FeRe octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Sr(1), three equivalent Sr(4), one Re(3), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing OSr4FeRe octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(3), two equivalent Sr(2), one Re(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(4), two equivalent Sr(1), one Re(1), and one Fe(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Sr(2), three equivalent Sr(3), one Re(2), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Sr(1), three equivalent Sr(4), one Re(3), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Sr(2), three equivalent Sr(3), one Re(2), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Sr(1), three equivalent Sr(4), one Re(3), and one Fe(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(3), two equivalent Sr(2), one Re(1), and one Fe(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(4), two equivalent Sr(1), one Re(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2FeReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.606
_cell_length_b   5.608
_cell_length_c   5.640
_cell_angle_alpha   119.803
_cell_angle_beta   119.762
_cell_angle_gamma   90.029
_symmetry_Int_Tables_number   1
_cell_volume   126.183
_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
  Fe  Fe0  1  0.500  0.500  1.000  1.0
  O  O1  1  0.755  0.755  0.509  1.0
  O  O2  1  0.245  0.245  0.491  1.0
  O  O3  1  0.210  0.281  0.000  1.0
  O  O4  1  0.281  0.790  0.000  1.0
  O  O5  1  0.719  0.210  1.000  1.0
  O  O6  1  0.790  0.719  1.000  1.0
  Re  Re7  1  0.000  0.000  0.000  1.0
  Sr  Sr8  1  0.750  0.250  0.500  1.0
  Sr  Sr9  1  0.250  0.750  0.500  1.0
[/CIF]
.