data_MgCo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02
_cell_length_b   7.02
_cell_length_c   7.02
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCo4
_chemical_formula_sum   'Mg4 Co16'
_cell_volume   266.07
_cell_formula_units_Z   4
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  Mg16  1  0.26  0.74  0.74  1.0
  Mg  Mg17  1  0.74  0.26  0.74  1.0
  Mg  Mg18  1  0.74  0.74  0.26  1.0
  Mg  Mg19  1  0.31  0.31  0.31  1.0
  Co  Co0  1  0.78  0.22  0.22  1.0
  Co  Co1  1  0.22  0.78  0.22  1.0
  Co  Co2  1  0.22  0.22  0.78  1.0
  Co  Co3  1  0.83  0.83  0.83  1.0
  Co  Co4  1  0.84  0.0  0.0  1.0
  Co  Co5  1  0.26  0.0  0.0  1.0
  Co  Co6  1  0.0  0.26  0.0  1.0
  Co  Co7  1  0.0  0.84  0.0  1.0
  Co  Co8  1  0.0  0.0  0.26  1.0
  Co  Co9  1  0.0  0.0  0.84  1.0
  Co  Co10  1  0.03  0.05  0.0  1.0
  Co  Co11  1  0.03  0.0  0.05  1.0
  Co  Co12  1  0.05  0.03  0.0  1.0
  Co  Co13  1  0.0  0.03  0.05  1.0
  Co  Co14  1  0.0  0.05  0.03  1.0
  Co  Co15  1  0.05  0.0  0.03  1.0

data_MgCo4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   11.46
_cell_length_b   11.46
_cell_length_c   7.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgCo4
_chemical_formula_sum   'Mg12 Co48'
_cell_volume   798.22
_cell_formula_units_Z   12
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
  Mg  Mg0  9  0.01  0.5  0.25  1.0
  Mg  Mg1  3  0.0  0.0  0.31  1.0
  Co  Co2  18  0.0  0.03  0.03  1.0
  Co  Co3  9  0.04  0.52  0.74  1.0
  Co  Co4  9  0.05  0.11  0.95  1.0
  Co  Co5  9  0.17  0.09  0.09  1.0
  Co  Co6  3  0.0  0.0  0.83  1.0

Mg Mg Mg Mg Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co
Mg4Co3(Co)13 is alpha carbon monoxide-like structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Co clusters and three Mg4Co3 clusters. In each Co cluster, there are four inequivalent Co sites. In the first Co site, Co(3) is bonded in a 2-coordinate geometry to one Co(1), one Co(2), and two equivalent Co(5) atoms. The Co(3)-Co(1) bond length is 2.04 Å. The Co(3)-Co(2) bond length is 1.31 Å. Both Co(3)-Co(5) bond lengths are 0.97 Å. In the second Co site, Co(1) is bonded in a distorted single-bond geometry to one Co(3) atom. In the third Co site, Co(5) is bonded in a bent 120 degrees geometry to one Co(3) and two equivalent Co(5) atoms. Both Co(5)-Co(5) bond lengths are 0.30 Å. In the fourth Co site, Co(2) is bonded in a 3-coordinate geometry to three equivalent Co(3) atoms. In each Mg4Co3 cluster, there are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one Co(4) atom. The Mg(1)-Co(4) bond length is 2.07 Å. In the second Mg site, Mg(2) is bonded in a 3-coordinate geometry to three equivalent Co(4) atoms. All Mg(2)-Co(4) bond lengths are 2.33 Å. Co(4) is bonded in a distorted single-bond geometry to one Mg(1) and one Mg(2) atom.