data_Mn3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   3.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3N
_chemical_formula_sum   'Mn3 N1'
_cell_volume   38.58
_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  0.34  0.34  0.34  1.0
  Mn  Mn1  1  0.02  0.02  0.02  1.0
  Mn  Mn2  1  0.68  0.68  0.68  1.0
  N  N3  1  0.0  0.0  0.0  1.0

data_Mn3N
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   9.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn3N
_chemical_formula_sum   'Mn9 N3'
_cell_volume   115.75
_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  3  0.0  0.0  0.32  1.0
  Mn  Mn1  3  0.0  0.0  0.66  1.0
  Mn  Mn2  3  0.0  0.0  0.98  1.0
  N  N3  3  0.0  0.0  0.0  1.0

Mn Mn Mn N
Mn Mn Mn N 0 3 o o + 0 3 o + o 0 3 + o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 2 o - - 1 2 - o - 1 2 - - o 2 3 o + + 2 3 + o + 2 3 + + o 
NMn3 crystallizes in the trigonal R3m space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 11-coordinate geometry to four equivalent Mn(2), four equivalent Mn(3), and three equivalent N(1) atoms. There are three shorter (2.19 Å) and one longer (2.95 Å) Mn(1)-Mn(2) bond length. There are three shorter (2.19 Å) and one longer (3.17 Å) Mn(1)-Mn(3) bond length. All Mn(1)-N(1) bond lengths are 2.19 Å. In the second Mn site, Mn(2) is bonded in a single-bond geometry to three equivalent Mn(3), four equivalent Mn(1), and one N(1) atom. All Mn(2)-Mn(3) bond lengths are 2.19 Å. The Mn(2)-N(1) bond length is 0.21 Å. In the third Mn site, Mn(3) is bonded in a 11-coordinate geometry to three equivalent Mn(2), four equivalent Mn(1), and four equivalent N(1) atoms. There are three shorter (2.19 Å) and one longer (2.95 Å) Mn(3)-N(1) bond length. N(1) is bonded in a single-bond geometry to one Mn(2), three equivalent Mn(1), and four equivalent Mn(3) atoms.