data_TiMn4Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMn4Pd
_chemical_formula_sum   'Ti1 Mn4 Pd1'
_cell_volume   74.56
_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
  Ti  Ti5  1  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.17  0.17  0.51  1.0
  Mn  Mn1  1  0.17  0.51  0.17  1.0
  Mn  Mn2  1  0.51  0.17  0.17  1.0
  Mn  Mn3  1  0.51  0.51  0.51  1.0
  Pd  Pd4  1  0.01  0.01  0.01  1.0

data_TiMn4Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   11.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiMn4Pd
_chemical_formula_sum   'Ti3 Mn12 Pd3'
_cell_volume   223.69
_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
  Ti  Ti0  3  0.0  0.0  0.0  1.0
  Mn  Mn1  9  0.1  0.55  0.38  1.0
  Mn  Mn2  3  0.0  0.0  0.49  1.0
  Pd  Pd3  3  0.0  0.0  0.99  1.0

Ti Mn Mn Mn Mn Pd
Ti Mn Mn Mn Mn Pd 0 5 o o o 0 1 o o - 0 2 o - o 0 3 - o o 0 4 o - - 0 4 - o - 0 4 - - o 1 5 o o + 1 3 o o o 1 2 o o o 1 4 o o o 1 4 o - o 1 4 - o o 2 3 o o o 2 5 o + o 2 4 o o o 2 4 o o - 2 4 - o o 3 5 + o o 3 4 o o o 3 4 o o - 3 4 o - o 
TiMn4Pd crystallizes in the trigonal R3m space group. Ti(1) is bonded in a single-bond geometry to three equivalent Mn(1) and one Pd(1) atom. All Ti(1)-Mn(1) bond lengths are 1.88 Å. The Ti(1)-Pd(1) bond length is 0.13 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 8-coordinate geometry to one Ti(1), two equivalent Mn(1), three equivalent Mn(2), and two equivalent Pd(1) atoms. Both Mn(1)-Mn(1) bond lengths are 1.63 Å. There are two shorter (2.68 Å) and one longer (2.83 Å) Mn(1)-Mn(2) bond length. There is one shorter (1.92 Å) and one longer (3.29 Å) Mn(1)-Pd(1) bond length. In the second Mn site, Mn(2) is bonded in a 12-coordinate geometry to nine equivalent Mn(1) and three equivalent Pd(1) atoms. All Mn(2)-Pd(1) bond lengths are 3.36 Å. Pd(1) is bonded in a single-bond geometry to one Ti(1), three equivalent Mn(2), and six equivalent Mn(1) atoms.