data_FeBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   53.0
_cell_angle_beta   53.0
_cell_angle_gamma   53.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeBiO3
_chemical_formula_sum   'Fe2 Bi2 O6'
_cell_volume   132.7
_cell_formula_units_Z   2
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  Fe2  1  0.0  0.0  0.45  1.0
  Fe  Fe3  1  0.0  0.0  0.17  1.0
  Bi  Bi0  1  0.0  0.0  0.79  1.0
  Bi  Bi1  1  0.0  0.0  0.84  1.0
  O  O4  1  0.04  0.79  0.7  1.0
  O  O5  1  0.93  0.27  0.7  1.0
  O  O6  1  0.03  0.94  0.7  1.0
  O  O7  1  0.97  0.06  0.93  1.0
  O  O8  1  0.07  0.73  0.93  1.0
  O  O9  1  0.96  0.21  0.93  1.0

data_FeBiO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   6.08
_cell_angle_alpha   63.5
_cell_angle_beta   63.5
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   FeBiO3
_chemical_formula_sum   'Fe2 Bi2 O6'
_cell_volume   132.7
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.36  0.14  1.0
  Bi  Bi1  2  0.0  0.02  0.48  1.0
  O  O2  2  0.06  0.12  0.36  1.0
  O  O3  2  0.21  0.12  0.21  1.0
  O  O4  2  0.27  0.88  0.42  1.0

Fe Fe Bi Bi O O O O O O
Fe Fe Bi Bi O O O O O O 0 4 o - o 0 6 o - o 1 7 - o - 1 9 - o - 2 3 o o o 2 5 - o o 2 6 o - o 2 8 o - o 3 5 - o o 3 7 - o o 3 8 o - o 4 6 o o o 4 8 o o o 5 7 o o o 5 9 o o o 6 8 o o o 7 9 o o o 
BiFeO3 is Copper structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one BiFeO3 cluster. Fe(1) is bonded in a 2-coordinate geometry to one O(1) and one O(3) atom. The Fe(1)-O(1) bond length is 1.27 Å. The Fe(1)-O(3) bond length is 1.39 Å. Bi(1) is bonded in a 2-coordinate geometry to one Bi(1), one O(3), and two equivalent O(2) atoms. The Bi(1)-Bi(1) bond length is 0.28 Å. The Bi(1)-O(3) bond length is 0.73 Å. There is one shorter (1.22 Å) and one longer (1.23 Å) Bi(1)-O(2) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Fe(1) and one O(3) atom. The O(1)-O(3) bond length is 0.90 Å. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Fe(1), one Bi(1), and one O(1) atom.