data_Mg3C5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   3.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3C5
_chemical_formula_sum   'Mg3 C5'
_cell_volume   80.16
_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
  Mg  Mg5  1  0.13  0.0  0.0  1.0
  Mg  Mg6  1  0.13  0.97  0.83  1.0
  Mg  Mg7  1  0.13  0.03  0.83  1.0
  C  C0  1  0.0  0.0  0.0  1.0
  C  C1  1  0.56  0.75  0.0  1.0
  C  C2  1  0.56  0.25  0.0  1.0
  C  C3  1  0.7  0.0  0.83  1.0
  C  C4  1  0.56  0.0  0.83  1.0

data_Mg3C5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   96.48
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3C5
_chemical_formula_sum   'Mg3 C5'
_cell_volume   80.16
_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
  Mg  Mg0  1  0.0  0.13  0.0  1.0
  Mg  Mg1  1  0.83  0.13  0.03  1.0
  Mg  Mg2  1  0.83  0.13  0.97  1.0
  C  C3  1  -0.0  0.56  0.75  1.0
  C  C4  1  -0.0  0.56  0.25  1.0
  C  C5  1  0.0  0.0  0.0  1.0
  C  C6  1  0.83  0.56  0.0  1.0
  C  C7  1  0.83  0.7  0.0  1.0

Mg Mg Mg C C C C C
Mg Mg Mg C C C C C 0 2 o o - 0 3 o o o 0 1 o - - 1 2 o + o 4 7 o + - 4 6 o + - 5 7 o o - 5 6 o o - 6 7 o o o 
Mg3C5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Mg3C5 cluster. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to one C(1), one C(2), and one C(3) atom. The Mg(1)-C(1) bond length is 0.59 Å. The Mg(1)-C(2) bond length is 2.47 Å. The Mg(1)-C(3) bond length is 2.24 Å. In the second Mg site, Mg(2) is bonded in a single-bond geometry to one Mg(3) and one C(2) atom. The Mg(2)-Mg(3) bond length is 0.24 Å. The Mg(2)-C(2) bond length is 2.48 Å. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to one Mg(2) and one C(3) atom. The Mg(3)-C(3) bond length is 2.28 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one Mg(1) atom. In the second C site, C(2) is bonded in a 4-coordinate geometry to one Mg(1), one Mg(2), one C(4), and one C(5) atom. The C(2)-C(4) bond length is 1.41 Å. The C(2)-C(5) bond length is 1.33 Å. In the third C site, C(3) is bonded in a 4-coordinate geometry to one Mg(1), one Mg(3), one C(4), and one C(5) atom. The C(3)-C(4) bond length is 1.52 Å. The C(3)-C(5) bond length is 1.32 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2), one C(3), and one C(5) atom. The C(4)-C(5) bond length is 0.66 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(2), one C(3), and one C(4) atom.