data_ZnFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   7.59
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFeO3
_chemical_formula_sum   'Zn4 Fe4 O12'
_cell_volume   203.69
_cell_formula_units_Z   4
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
  Zn  Zn0  1  0.23  0.9  0.56  1.0
  Zn  Zn1  1  0.37  0.69  0.14  1.0
  Zn  Zn2  1  0.84  0.9  0.02  1.0
  Zn  Zn3  1  0.97  0.69  0.59  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0
  Fe  Fe5  1  0.6  0.0  0.58  1.0
  Fe  Fe6  1  0.6  0.79  0.58  1.0
  Fe  Fe7  1  0.0  0.79  0.0  1.0
  O  O8  1  0.96  0.69  0.96  1.0
  O  O9  1  0.85  0.9  0.54  1.0
  O  O10  1  0.36  0.69  0.62  1.0
  O  O11  1  0.25  0.9  0.2  1.0
  O  O12  1  0.63  0.29  0.93  1.0
  O  O13  1  0.97  0.29  0.51  1.0
  O  O14  1  0.23  0.5  0.64  1.0
  O  O15  1  0.58  0.09  0.22  1.0
  O  O16  1  0.63  0.5  0.93  1.0
  O  O17  1  0.97  0.09  0.51  1.0
  O  O18  1  0.58  0.29  0.22  1.0
  O  O19  1  0.23  0.29  0.64  1.0

data_ZnFeO3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.16
_cell_length_b   5.21
_cell_length_c   7.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFeO3
_chemical_formula_sum   'Zn4 Fe4 O12'
_cell_volume   203.69
_cell_formula_units_Z   4
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
  Zn  Zn0  1  0.02  0.84  0.9  1.0
  Zn  Zn1  1  0.14  0.37  0.69  1.0
  Zn  Zn2  1  0.56  0.23  0.9  1.0
  Zn  Zn3  1  0.59  0.97  0.69  1.0
  Fe  Fe4  1  -0.0  -0.0  0.79  1.0
  Fe  Fe5  1  0.0  0.0  0.0  1.0
  Fe  Fe6  1  0.58  0.6  0.0  1.0
  Fe  Fe7  1  0.58  0.6  0.79  1.0
  O  O8  1  0.2  0.25  0.9  1.0
  O  O9  1  0.22  0.58  0.09  1.0
  O  O10  1  0.22  0.58  0.29  1.0
  O  O11  1  0.51  0.97  0.09  1.0
  O  O12  1  0.51  0.97  0.29  1.0
  O  O13  1  0.54  0.85  0.9  1.0
  O  O14  1  0.62  0.36  0.69  1.0
  O  O15  1  0.64  0.23  0.29  1.0
  O  O16  1  0.64  0.23  0.5  1.0
  O  O17  1  0.93  0.63  0.29  1.0
  O  O18  1  0.93  0.63  0.5  1.0
  O  O19  1  0.96  0.96  0.69  1.0

Zn Zn Zn Zn Fe Fe Fe Fe O O O O O O O O O O O O
FeZnO3 crystallizes in the triclinic P1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted water-like geometry to one Zn(3), one O(4), and two equivalent O(10) atoms. The Fe(1)-Zn(3) bond length is 1.16 Å. The Fe(1)-O(4) bond length is 1.82 Å. There is one shorter (2.61 Å) and one longer (2.73 Å) Fe(1)-O(10) bond length. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one O(10), one O(2), and one O(8) atom. The Fe(2)-O(10) bond length is 2.07 Å. The Fe(2)-O(2) bond length is 1.52 Å. The Fe(2)-O(8) bond length is 1.96 Å. In the third Fe site, Fe(3) is bonded in a linear geometry to one O(2) and one O(3) atom. The Fe(3)-O(2) bond length is 1.52 Å. The Fe(3)-O(3) bond length is 1.52 Å. In the fourth Fe site, Fe(4) is bonded in a distorted single-bond geometry to one Zn(3), one O(1), and one O(4) atom. The Fe(4)-Zn(3) bond length is 1.16 Å. The Fe(4)-O(1) bond length is 0.84 Å. The Fe(4)-O(4) bond length is 1.82 Å. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 4-coordinate geometry to one O(10), one O(2), one O(3), and one O(4) atom. The Zn(1)-O(10) bond length is 2.00 Å. The Zn(1)-O(2) bond length is 2.00 Å. The Zn(1)-O(3) bond length is 1.71 Å. The Zn(1)-O(4) bond length is 1.88 Å. In the second Zn site, Zn(2) is bonded in a 2-coordinate geometry to one O(4) and one O(9) atom. The Zn(2)-O(4) bond length is 1.71 Å. The Zn(2)-O(9) bond length is 2.25 Å. In the third Zn site, Zn(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one O(8) atom. The Zn(3)-O(8) bond length is 2.25 Å. In the fourth Zn site, Zn(4) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(7) atom. The Zn(4)-O(1) bond length is 1.88 Å. The Zn(4)-O(2) bond length is 1.71 Å. The Zn(4)-O(3) bond length is 2.00 Å. The Zn(4)-O(7) bond length is 2.00 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Fe(4) and one Zn(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), one Zn(1), one Zn(4), and one O(10) atom. The O(2)-O(10) bond length is 1.59 Å. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Fe(3), one Zn(1), one Zn(4), and one O(7) atom. The O(3)-O(7) bond length is 1.59 Å. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(4), one Zn(1), and one Zn(2) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one O(11) and one O(9) atom. The O(5)-O(11) bond length is 1.52 Å. The O(5)-O(9) bond length is 1.57 Å. In the sixth O site, O(6) is bonded in an L-shaped geometry to one O(10) and one O(12) atom. The O(6)-O(10) bond length is 1.57 Å. The O(6)-O(12) bond length is 1.51 Å. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Zn(4), one O(12), and one O(3) atom. The O(7)-O(12) bond length is 1.57 Å. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Fe(2), one Zn(3), and one O(11) atom. The O(8)-O(11) bond length is 1.57 Å. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one O(5) atom. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Fe(2), two equivalent Fe(1), one Zn(1), one O(2), and one O(6) atom. In the eleventh O site, O(11) is bonded in an L-shaped geometry to one O(5) and one O(8) atom. In the twelfth O site, O(12) is bonded in an L-shaped geometry to one O(6) and one O(7) atom.