data_Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45
_cell_length_b   7.45
_cell_length_c   7.45
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn
_chemical_formula_sum   Mn29
_cell_volume   318.55
_cell_formula_units_Z   29
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  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.74  0.74  0.74  1.0
  Mn  Mn2  1  0.44  0.56  0.56  1.0
  Mn  Mn3  1  0.56  0.44  0.56  1.0
  Mn  Mn4  1  0.56  0.56  0.44  1.0
  Mn  Mn5  1  0.07  0.07  0.31  1.0
  Mn  Mn6  1  0.24  0.24  0.61  1.0
  Mn  Mn7  1  0.24  0.76  0.99  1.0
  Mn  Mn8  1  0.76  0.24  0.99  1.0
  Mn  Mn9  1  0.31  0.07  0.07  1.0
  Mn  Mn10  1  0.61  0.24  0.24  1.0
  Mn  Mn11  1  0.99  0.24  0.76  1.0
  Mn  Mn12  1  0.99  0.76  0.24  1.0
  Mn  Mn13  1  0.07  0.31  0.07  1.0
  Mn  Mn14  1  0.24  0.61  0.24  1.0
  Mn  Mn15  1  0.76  0.99  0.24  1.0
  Mn  Mn16  1  0.24  0.99  0.76  1.0
  Mn  Mn17  1  0.77  0.77  0.43  1.0
  Mn  Mn18  1  0.54  0.54  0.13  1.0
  Mn  Mn19  1  0.23  0.77  0.18  1.0
  Mn  Mn20  1  0.77  0.23  0.18  1.0
  Mn  Mn21  1  0.43  0.77  0.77  1.0
  Mn  Mn22  1  0.13  0.54  0.54  1.0
  Mn  Mn23  1  0.18  0.23  0.77  1.0
  Mn  Mn24  1  0.18  0.77  0.23  1.0
  Mn  Mn25  1  0.77  0.43  0.77  1.0
  Mn  Mn26  1  0.54  0.13  0.54  1.0
  Mn  Mn27  1  0.77  0.18  0.23  1.0
  Mn  Mn28  1  0.23  0.18  0.77  1.0

data_Mn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.17
_cell_length_b   12.17
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn
_chemical_formula_sum   Mn87
_cell_volume   955.64
_cell_formula_units_Z   87
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.04  0.49  0.73  1.0
  Mn  Mn1  18  0.1  0.43  0.66  1.0
  Mn  Mn2  9  0.04  0.08  0.52  1.0
  Mn  Mn3  9  0.06  0.53  0.07  1.0
  Mn  Mn4  9  0.11  0.55  0.32  1.0
  Mn  Mn5  9  0.16  0.08  0.15  1.0
  Mn  Mn6  9  0.21  0.42  0.03  1.0
  Mn  Mn7  3  0.0  0.0  0.0  1.0
  Mn  Mn8  3  0.0  0.0  0.74  1.0

Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn
Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn 0 1 - - - 0 13 o o o 0 9 o o o 0 5 o o o 1 4 o o o 1 3 o o o 1 2 o o o 2 21 o o o 2 3 o o o 2 4 o o o 2 22 o o o 3 4 o o o 3 25 o o o 3 26 o o o 4 17 o o o 4 18 o o o 5 15 - - o 5 12 - - o 5 6 o o o 6 23 o o o 6 28 o o o 7 19 o o + 7 9 o + + 8 20 o o + 8 13 + o + 9 16 o - - 9 10 o o o 10 27 o o o 10 20 o o o 11 23 + o o 11 13 + o + 12 24 + o o 13 14 o o o 14 24 o o o 14 19 o o o 15 27 o + o 16 28 o + o 17 18 o o o 19 24 o o o 20 27 o o o 21 22 o o o 23 28 o o o 25 26 o o o 
Mn crystallizes in the trigonal R3m space group. There are nine inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted trigonal pyramidal geometry to one Mn(2) and three equivalent Mn(4) atoms. The Mn(1)-Mn(2) bond length is 1.95 Å. All Mn(1)-Mn(4) bond lengths are 2.03 Å. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one Mn(1) and three equivalent Mn(3) atoms. All Mn(2)-Mn(3) bond lengths are 1.85 Å. In the third Mn site, Mn(3) is bonded in a 7-coordinate geometry to one Mn(2), one Mn(7), one Mn(8), two equivalent Mn(3), and two equivalent Mn(5) atoms. The Mn(3)-Mn(7) bond length is 1.77 Å. The Mn(3)-Mn(8) bond length is 2.18 Å. Both Mn(3)-Mn(3) bond lengths are 1.55 Å. Both Mn(3)-Mn(5) bond lengths are 2.60 Å. In the fourth Mn site, Mn(4) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(5), and two equivalent Mn(6) atoms. The Mn(4)-Mn(5) bond length is 1.85 Å. Both Mn(4)-Mn(6) bond lengths are 1.96 Å. In the fifth Mn site, Mn(5) is bonded in a 3-coordinate geometry to one Mn(4), two equivalent Mn(3), and two equivalent Mn(9) atoms. Both Mn(5)-Mn(9) bond lengths are 1.38 Å. In the sixth Mn site, Mn(6) is bonded in a 2-coordinate geometry to one Mn(4) and one Mn(9) atom. The Mn(6)-Mn(9) bond length is 1.36 Å. In the seventh Mn site, Mn(7) is bonded in a 2-coordinate geometry to one Mn(3) and one Mn(8) atom. The Mn(7)-Mn(8) bond length is 1.96 Å. In the eighth Mn site, Mn(8) is bonded in a 2-coordinate geometry to one Mn(3) and one Mn(7) atom. In the ninth Mn site, Mn(9) is bonded in a 1-coordinate geometry to one Mn(5), one Mn(6), and one Mn(9) atom. The Mn(9)-Mn(9) bond length is 0.72 Å.