data_NaYMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaYMn
_chemical_formula_sum   'Na1 Y1 Mn1'
_cell_volume   86.04
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  Y  Y2  1  0.5  0.5  0.5  1.0
  Mn  Mn0  1  0.26  0.26  0.26  1.0

data_NaYMn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   12.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaYMn
_chemical_formula_sum   'Na3 Y3 Mn3'
_cell_volume   258.11
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Y  Y1  3  0.0  0.0  0.5  1.0
  Mn  Mn2  3  0.0  0.0  0.74  1.0

Na Y Mn
Na Y Mn 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 
MnNaY is half-Heusler structured and crystallizes in the trigonal R3m space group. Na(1) is bonded to six equivalent Y(1) and four equivalent Mn(1) atoms to form distorted NaY6Mn4 tetrahedra that share corners with four equivalent Y(1)Na6Mn4 tetrahedra, corners with six equivalent Na(1)Y6Mn4 tetrahedra, edges with six equivalent Y(1)Na6Mn4 tetrahedra, and faces with twelve equivalent Na(1)Y6Mn4 tetrahedra. There are three shorter (3.48 Å) and three longer (3.53 Å) Na(1)-Y(1) bond lengths. There are three shorter (3.01 Å) and one longer (3.11 Å) Na(1)-Mn(1) bond length. Y(1) is bonded to six equivalent Na(1) and four equivalent Mn(1) atoms to form distorted YNa6Mn4 tetrahedra that share corners with four equivalent Na(1)Y6Mn4 tetrahedra, corners with six equivalent Y(1)Na6Mn4 tetrahedra, edges with six equivalent Na(1)Y6Mn4 tetrahedra, and faces with twelve equivalent Y(1)Na6Mn4 tetrahedra. There is one shorter (3.01 Å) and three longer (3.04 Å) Y(1)-Mn(1) bond lengths. Mn(1) is bonded in a body-centered cubic geometry to four equivalent Na(1) and four equivalent Y(1) atoms.