data_Mn5C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.49
_cell_length_b   2.49
_cell_length_c   9.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5C
_chemical_formula_sum   'Mn5 C1'
_cell_volume   58.31
_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  Mn1  1  0.24  0.24  0.25  1.0
  Mn  Mn2  1  0.24  0.24  0.16  1.0
  Mn  Mn3  1  0.0  0.0  0.43  1.0
  Mn  Mn4  1  0.0  0.0  0.98  1.0
  Mn  Mn5  1  0.24  0.24  0.71  1.0
  C  C0  1  0.0  0.0  0.0  1.0

data_Mn5C
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   9.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn5C
_chemical_formula_sum   'Mn10 C2'
_cell_volume   116.63
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.43  1.0
  Mn  Mn1  2  0.0  0.0  0.98  1.0
  Mn  Mn2  2  0.24  0.0  0.16  1.0
  Mn  Mn3  2  0.24  0.0  0.25  1.0
  Mn  Mn4  2  0.24  0.0  0.71  1.0
  C  C5  2  0.0  0.0  0.0  1.0

Mn Mn Mn Mn Mn C
Mn5C crystallizes in the monoclinic Cm space group. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted single-bond geometry to one Mn(2) and one Mn(3) atom. The Mn(1)-Mn(2) bond length is 0.87 Å. The Mn(1)-Mn(3) bond length is 1.87 Å. In the second Mn site, Mn(2) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one C(1) atom. The Mn(2)-C(1) bond length is 1.74 Å. In the third Mn site, Mn(3) is bonded in a distorted single-bond geometry to one Mn(1) and one Mn(5) atom. The Mn(3)-Mn(5) bond length is 2.75 Å. In the fourth Mn site, Mn(4) is bonded in a single-bond geometry to one Mn(5) and one C(1) atom. The Mn(4)-Mn(5) bond length is 2.75 Å. The Mn(4)-C(1) bond length is 0.14 Å. In the fifth Mn site, Mn(5) is bonded to one Mn(3), one Mn(4), and four equivalent Mn(5) atoms to form a mixture of distorted corner and edge-sharing MnMn6 octahedra. The corner-sharing octahedra are not tilted. All Mn(5)-Mn(5) bond lengths are 2.49 Å. In the sixth Mn site, Mn(5) is bonded to one Mn(3), one Mn(4), and four equivalent Mn(5) atoms to form a mixture of distorted corner and edge-sharing MnMn6 octahedra. The corner-sharing octahedra are not tilted. The Mn(5)-Mn(3) bond length is 2.75 Å. The Mn(5)-Mn(4) bond length is 2.75 Å. C(1) is bonded in a single-bond geometry to one Mn(2) and one Mn(4) atom.