data_YMn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMn3
_chemical_formula_sum   'Y1 Mn3'
_cell_volume   67.22
_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
  Y  Y3  1  0.0  0.0  0.52  1.0
  Mn  Mn0  1  0.54  0.54  0.71  1.0
  Mn  Mn1  1  0.54  0.54  0.34  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0

data_YMn3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YMn3
_chemical_formula_sum   'Y2 Mn6'
_cell_volume   134.45
_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
  Y  Y0  2  0.0  0.0  0.52  1.0
  Mn  Mn1  2  0.0  0.0  0.0  1.0
  Mn  Mn2  2  0.04  0.5  0.34  1.0
  Mn  Mn3  2  0.04  0.5  0.71  1.0

Y Mn Mn Mn
Y Mn Mn Mn 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 3 o o + 1 3 o + + 1 3 + o + 1 3 + + + 1 3 o o + 1 1 + o o 1 1 o + o 1 2 o o o 2 2 + o o 2 2 o + o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 3 3 + o o 3 3 o + o 
YMn3 crystallizes in the monoclinic Cm space group. Y(1) is bonded in a distorted body-centered cubic geometry to two equivalent Mn(3), four equivalent Mn(1), and four equivalent Mn(2) atoms. There is one shorter (3.37 Å) and one longer (3.67 Å) Y(1)-Mn(3) bond length. There are a spread of Y(1)-Mn(1) bond distances ranging from 2.38-2.71 Å. There are a spread of Y(1)-Mn(2) bond distances ranging from 2.38-2.71 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to four equivalent Y(1) and four equivalent Mn(3) atoms. There are a spread of Mn(1)-Mn(3) bond distances ranging from 2.87-3.16 Å. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to four equivalent Y(1) and four equivalent Mn(3) atoms. There are a spread of Mn(2)-Mn(3) bond distances ranging from 3.10-3.36 Å. In the third Mn site, Mn(3) is bonded in a 14-coordinate geometry to two equivalent Y(1), four equivalent Mn(1), four equivalent Mn(2), and four equivalent Mn(3) atoms. All Mn(3)-Mn(3) bond lengths are 3.09 Å.