data_Y2MgMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   134.46
_cell_angle_beta   125.48
_cell_angle_gamma   73.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2MgMn
_chemical_formula_sum   'Y2 Mg1 Mn1'
_cell_volume   97.56
_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  Y2  1  0.0  0.55  0.99  1.0
  Y  Y3  1  0.15  0.0  0.46  1.0
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.45  1.0

data_Y2MgMn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   5.09
_cell_length_c   5.56
_cell_angle_alpha   117.26
_cell_angle_beta   112.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2MgMn
_chemical_formula_sum   'Y2 Mg1 Mn1'
_cell_volume   97.56
_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  Y0  1  0.0  0.46  0.31  1.0
  Y  Y1  1  0.45  0.45  0.45  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.0  0.45  0.45  1.0

Y Y Mg Mn
Y Y Mg Mn 0 3 o + + 0 1 o + + 0 2 o + + 1 3 o o o 1 2 o o o 2 3 o o o 
MgY2Mn crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent Y(1), two equivalent Y(2), and two equivalent Mn(1) atoms. There is one shorter (2.49 Å) and one longer (3.07 Å) Mg(1)-Y(1) bond length. There is one shorter (2.16 Å) and one longer (3.85 Å) Mg(1)-Y(2) bond length. There is one shorter (2.50 Å) and one longer (3.06 Å) Mg(1)-Mn(1) bond length. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Y(2), and two equivalent Mn(1) atoms. The Y(1)-Y(2) bond length is 1.81 Å. There is one shorter (1.96 Å) and one longer (2.34 Å) Y(1)-Mn(1) bond length. In the second Y site, Y(2) is bonded in a single-bond geometry to two equivalent Mg(1), one Y(1), and one Mn(1) atom. The Y(2)-Mn(1) bond length is 0.82 Å. Mn(1) is bonded in a single-bond geometry to two equivalent Mg(1), one Y(2), and two equivalent Y(1) atoms.