data_BaYMn2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   7.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYMn2O5
_chemical_formula_sum   'Ba2 Y2 Mn4 O10'
_cell_volume   246.07
_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
  Ba  Ba0  1  0.0  0.0  0.9  1.0
  Ba  Ba1  1  0.81  0.81  0.9  1.0
  Y  Y2  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.81  0.81  0.0  1.0
  Mn  Mn4  1  0.81  0.0  0.06  1.0
  Mn  Mn5  1  0.0  0.81  0.74  1.0
  Mn  Mn6  1  0.0  0.81  0.88  1.0
  Mn  Mn7  1  0.81  0.0  0.92  1.0
  O  O8  1  0.0  0.81  0.84  1.0
  O  O9  1  0.81  0.0  0.96  1.0
  O  O10  1  0.35  0.16  0.41  1.0
  O  O11  1  0.26  0.46  0.41  1.0
  O  O12  1  0.26  0.16  0.41  1.0
  O  O13  1  0.35  0.46  0.41  1.0
  O  O14  1  0.16  0.35  0.39  1.0
  O  O15  1  0.46  0.26  0.39  1.0
  O  O16  1  0.16  0.26  0.39  1.0
  O  O17  1  0.46  0.35  0.39  1.0

data_BaYMn2O5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   7.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYMn2O5
_chemical_formula_sum   'Ba2 Y2 Mn4 O10'
_cell_volume   246.07
_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
  Ba  Ba0  1  0.0  0.0  0.9  1.0
  Ba  Ba1  1  0.81  0.81  0.9  1.0
  Y  Y2  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.81  0.81  0.0  1.0
  Mn  Mn4  1  0.0  0.81  0.74  1.0
  Mn  Mn5  1  0.0  0.81  0.88  1.0
  Mn  Mn6  1  0.81  0.0  0.06  1.0
  Mn  Mn7  1  0.81  0.0  0.92  1.0
  O  O8  1  0.0  0.81  0.84  1.0
  O  O9  1  0.16  0.26  0.39  1.0
  O  O10  1  0.16  0.35  0.39  1.0
  O  O11  1  0.26  0.16  0.41  1.0
  O  O12  1  0.26  0.46  0.41  1.0
  O  O13  1  0.35  0.16  0.41  1.0
  O  O14  1  0.35  0.46  0.41  1.0
  O  O15  1  0.46  0.26  0.39  1.0
  O  O16  1  0.46  0.35  0.39  1.0
  O  O17  1  0.81  0.0  0.96  1.0

Ba Ba Y Y Mn Mn Mn Mn O O O O O O O O O O
Ba Ba Y Y Mn Mn Mn Mn O O O O O O O O O O 0 2 o o + 1 3 o o + 4 9 o o - 5 8 o o o 6 8 o o o 7 9 o o o 10 12 o o o 11 13 o o o 14 16 o o o 15 17 o o o 
YBaMn2O5 is Tetraauricupride structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one octaoxocane molecule and one YBaMn2O cluster. In the YBaMn2O cluster, there are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one Y(1), one Mn(3), one Mn(4), and one O(1) atom to form distorted face-sharing BaYMn2O trigonal pyramids. The Ba(1)-Y(1) bond length is 0.77 Å. The Ba(1)-Mn(3) bond length is 1.09 Å. The Ba(1)-Mn(4) bond length is 1.09 Å. The Ba(1)-O(1) bond length is 1.18 Å. In the second Ba site, Ba(2) is bonded to one Y(2), one Mn(3), one Mn(4), and one O(1) atom to form distorted face-sharing BaYMn2O trigonal pyramids. The Ba(2)-Y(2) bond length is 0.77 Å. The Ba(2)-Mn(3) bond length is 1.09 Å. The Ba(2)-Mn(4) bond length is 1.09 Å. The Ba(2)-O(1) bond length is 1.18 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 3-coordinate geometry to one Ba(1), one Mn(1), and one O(2) atom. The Y(1)-Mn(1) bond length is 1.18 Å. The Y(1)-O(2) bond length is 1.12 Å. In the second Y site, Y(2) is bonded in a 2-coordinate geometry to one Ba(2) and one O(2) atom. The Y(2)-O(2) bond length is 1.12 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted single-bond geometry to one Y(1) and one O(2) atom. The Mn(1)-O(2) bond length is 0.77 Å. In the second Mn site, Mn(2) is bonded in a single-bond geometry to one O(1) atom. The Mn(2)-O(1) bond length is 0.77 Å. In the third Mn site, Mn(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one O(1) atom. The Mn(3)-O(1) bond length is 0.30 Å. In the fourth Mn site, Mn(4) is bonded in a single-bond geometry to one Ba(1), one Ba(2), and one O(2) atom. The Mn(4)-O(2) bond length is 0.30 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), one Ba(2), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Y(1), one Y(2), one Mn(1), and one Mn(4) atom.