data_BaYbFe4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   119.81
_cell_angle_beta   119.81
_cell_angle_gamma   90.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYbFe4O7
_chemical_formula_sum   'Ba1 Yb1 Fe4 O7'
_cell_volume   186.89
_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
  Ba  Ba0  1  0.0  0.0  0.52  1.0
  Yb  Yb1  1  0.21  0.0  0.26  1.0
  Fe  Fe2  1  0.14  0.75  0.2  1.0
  Fe  Fe3  1  0.86  0.68  0.2  1.0
  Fe  Fe4  1  0.53  0.07  0.32  1.0
  Fe  Fe5  1  0.47  0.36  0.32  1.0
  O  O6  1  0.34  0.35  0.46  1.0
  O  O7  1  0.88  0.87  0.94  1.0
  O  O8  1  0.35  0.66  0.58  1.0
  O  O9  1  0.87  0.55  0.06  1.0
  O  O10  1  0.0  0.21  0.48  1.0
  O  O11  1  0.0  0.21  0.04  1.0
  O  O12  1  0.0  0.0  0.0  1.0

data_BaYbFe4O7
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   90.33
_cell_angle_beta   119.81
_cell_angle_gamma   119.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYbFe4O7
_chemical_formula_sum   'Ba1 Yb1 Fe4 O7'
_cell_volume   186.89
_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
  Ba  Ba0  1  0.52  0.0  0.0  1.0
  Yb  Yb1  1  0.26  0.21  0.0  1.0
  Fe  Fe2  1  0.2  0.86  0.68  1.0
  Fe  Fe3  1  0.2  0.14  0.75  1.0
  Fe  Fe4  1  0.32  0.47  0.36  1.0
  Fe  Fe5  1  0.32  0.53  0.07  1.0
  O  O6  1  0.0  0.0  0.0  1.0
  O  O7  1  0.04  0.0  0.21  1.0
  O  O8  1  0.06  0.87  0.55  1.0
  O  O9  1  0.46  0.34  0.35  1.0
  O  O10  1  0.48  0.0  0.21  1.0
  O  O11  1  0.58  0.35  0.66  1.0
  O  O12  1  0.94  0.88  0.87  1.0

Ba Yb Fe Fe Fe Fe O O O O O O O
BaYbFe4O7 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 2-coordinate geometry to one Fe(2), one Fe(3), one O(3), one O(5), and one O(6) atom. The Ba(1)-Fe(2) bond length is 1.78 Å. The Ba(1)-Fe(3) bond length is 2.74 Å. The Ba(1)-O(3) bond length is 3.13 Å. The Ba(1)-O(5) bond length is 1.53 Å. The Ba(1)-O(6) bond length is 2.91 Å. Yb(1) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(3), one O(1), one O(2), one O(5), and one O(7) atom. The Yb(1)-Fe(1) bond length is 1.47 Å. The Yb(1)-Fe(3) bond length is 1.90 Å. The Yb(1)-O(1) bond length is 1.83 Å. The Yb(1)-O(2) bond length is 1.85 Å. The Yb(1)-O(5) bond length is 2.41 Å. The Yb(1)-O(7) bond length is 1.55 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Yb(1), one O(2), one O(3), and one O(4) atom. The Fe(1)-O(2) bond length is 2.18 Å. The Fe(1)-O(3) bond length is 2.45 Å. The Fe(1)-O(4) bond length is 1.67 Å. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to one Ba(1), one O(2), and one O(4) atom. The Fe(2)-O(2) bond length is 2.56 Å. The Fe(2)-O(4) bond length is 0.93 Å. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one Ba(1), one Yb(1), one Fe(4), one O(1), and one O(5) atom. The Fe(3)-Fe(4) bond length is 1.91 Å. The Fe(3)-O(1) bond length is 2.28 Å. The Fe(3)-O(5) bond length is 2.60 Å. In the fourth Fe site, Fe(4) is bonded in a single-bond geometry to one Fe(3), one O(1), one O(3), and one O(6) atom. The Fe(4)-O(1) bond length is 1.54 Å. The Fe(4)-O(3) bond length is 2.28 Å. The Fe(4)-O(6) bond length is 2.44 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Yb(1), one Fe(3), one Fe(4), and one O(3) atom. The O(1)-O(3) bond length is 1.76 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Yb(1), one Fe(1), one Fe(2), and one O(7) atom. The O(2)-O(7) bond length is 0.92 Å. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Fe(1), one Fe(4), and one O(1) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Fe(1) and one Fe(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Ba(1), one Yb(1), and one Fe(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(4), and one O(7) atom. The O(6)-O(7) bond length is 1.27 Å. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Yb(1), one O(2), and one O(6) atom.