data_Mn4PdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4PdSe
_chemical_formula_sum   'Mn4 Pd1 Se1'
_cell_volume   81.75
_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
  Mn  Mn0  1  0.3  0.3  0.59  1.0
  Mn  Mn1  1  0.3  0.59  0.3  1.0
  Mn  Mn2  1  0.59  0.3  0.3  1.0
  Mn  Mn3  1  0.59  0.59  0.59  1.0
  Pd  Pd4  1  0.17  0.17  0.17  1.0
  Se  Se5  1  0.0  0.0  0.0  1.0

data_Mn4PdSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   11.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn4PdSe
_chemical_formula_sum   'Mn12 Pd3 Se3'
_cell_volume   245.26
_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
  Mn  Mn0  9  0.09  0.19  0.6  1.0
  Mn  Mn1  3  0.0  0.0  0.41  1.0
  Pd  Pd2  3  0.0  0.0  0.83  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Mn Mn Mn Mn Pd Se
Mn Mn Mn Mn Pd Se 0 2 o o o 0 1 o o o 0 3 o o o 0 3 o - o 0 3 - o o 0 4 o o + 0 5 o o + 1 2 o o o 1 3 o o o 1 3 o o - 1 3 - o o 1 4 o + o 1 5 o + o 2 3 o o o 2 3 o o - 2 3 o - o 2 4 + o o 2 5 + o o 3 4 o o + 3 4 o + o 3 4 + o o 3 5 o + + 3 5 + o + 3 5 + + o 4 5 o o o 
Mn4PdSe crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one Mn(2), two equivalent Mn(1), one Pd(1), and one Se(1) atom. The Mn(1)-Mn(2) bond length is 2.39 Å. Both Mn(1)-Mn(1) bond lengths are 1.38 Å. The Mn(1)-Pd(1) bond length is 2.36 Å. The Mn(1)-Se(1) bond length is 2.16 Å. In the second Mn site, Mn(2) is bonded in a 9-coordinate geometry to three equivalent Mn(1), three equivalent Pd(1), and three equivalent Se(1) atoms. All Mn(2)-Pd(1) bond lengths are 2.99 Å. All Mn(2)-Se(1) bond lengths are 2.97 Å. Pd(1) is bonded in a 4-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), and one Se(1) atom. The Pd(1)-Se(1) bond length is 1.99 Å. Se(1) is bonded in a 4-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), and one Pd(1) atom.