data_BaYMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYMn2
_chemical_formula_sum   'Ba1 Y1 Mn2'
_cell_volume   103.58
_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  0.59  0.59  0.59  1.0
  Y  Y3  1  0.73  0.73  0.73  1.0
  Mn  Mn1  1  0.86  0.86  0.86  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0

data_BaYMn2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   12.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaYMn2
_chemical_formula_sum   'Ba3 Y3 Mn6'
_cell_volume   310.74
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.41  1.0
  Y  Y1  3  0.0  0.0  0.27  1.0
  Mn  Mn2  3  0.0  0.0  0.0  1.0
  Mn  Mn3  3  0.0  0.0  0.14  1.0

Ba Y Mn Mn
BaYMn2 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted single-bond geometry to one Y(1), three equivalent Mn(1), and three equivalent Mn(2) atoms. The Ba(1)-Y(1) bond length is 1.76 Å. All Ba(1)-Mn(1) bond lengths are 3.14 Å. All Ba(1)-Mn(2) bond lengths are 3.20 Å. Y(1) is bonded in a linear geometry to one Ba(1), one Mn(1), and three equivalent Mn(2) atoms. The Y(1)-Mn(1) bond length is 1.76 Å. All Y(1)-Mn(2) bond lengths are 3.14 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Y(1), and one Mn(2) atom. The Mn(1)-Mn(2) bond length is 1.76 Å. In the second Mn site, Mn(2) is bonded in a 7-coordinate geometry to three equivalent Ba(1), three equivalent Y(1), and one Mn(1) atom.