data_Ba2YMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   9.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YMn
_chemical_formula_sum   'Ba2 Y1 Mn1'
_cell_volume   134.04
_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  0.86  0.86  0.77  1.0
  Ba  Ba1  1  0.86  0.86  0.87  1.0
  Y  Y3  1  0.0  0.0  0.82  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0

data_Ba2YMn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   9.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2YMn
_chemical_formula_sum   'Ba4 Y2 Mn2'
_cell_volume   268.07
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.36  0.5  0.77  1.0
  Ba  Ba1  2  0.36  0.5  0.87  1.0
  Y  Y2  2  0.0  0.0  0.82  1.0
  Mn  Mn3  2  0.0  0.0  0.0  1.0

Ba Ba Y Mn
Ba2YMn crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ba2YMn clusters. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 2-coordinate geometry to one Ba(2) and one Y(1) atom. The Ba(1)-Ba(2) bond length is 0.95 Å. The Ba(1)-Y(1) bond length is 0.86 Å. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to one Ba(1), one Y(1), and one Mn(1) atom. The Ba(2)-Y(1) bond length is 0.86 Å. The Ba(2)-Mn(1) bond length is 1.43 Å. Y(1) is bonded in a 2-coordinate geometry to one Ba(1) and one Ba(2) atom. Mn(1) is bonded in a distorted single-bond geometry to one Ba(2) atom.