data_MgCo4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCo4Cl
_chemical_formula_sum   'Mg1 Co4 Cl1'
_cell_volume   83.96
_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  0.0  0.0  0.0  1.0
  Co  Co1  1  0.35  0.6  0.35  1.0
  Co  Co2  1  0.6  0.35  0.35  1.0
  Co  Co3  1  0.6  0.6  0.6  1.0
  Co  Co4  1  0.35  0.35  0.6  1.0
  Cl  Cl0  1  0.21  0.21  0.21  1.0

data_MgCo4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   12.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgCo4Cl
_chemical_formula_sum   'Mg3 Co12 Cl3'
_cell_volume   251.87
_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
  Mg  Mg0  3  0.0  0.0  0.0  1.0
  Co  Co1  9  0.09  0.17  0.57  1.0
  Co  Co2  3  0.0  0.0  0.4  1.0
  Cl  Cl3  3  0.0  0.0  0.79  1.0

Mg Co Co Co Co Cl
Mg Co Co Co Co Cl 0 3 - - o 0 3 - o - 0 3 o - - 0 2 - o o 0 1 o - o 0 4 o o - 0 5 o o o 1 4 o o o 1 2 o o o 1 3 o o o 1 5 o + o 1 5 o o o 2 4 o o o 2 3 o o o 2 5 + o o 2 5 o o o 3 4 o o o 3 5 + o o 3 5 o + o 3 5 o o + 4 5 o o + 4 5 o o o 
MgCo4Cl crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 7-coordinate geometry to three equivalent Co(1), three equivalent Co(2), and one Cl(1) atom. All Mg(1)-Co(1) bond lengths are 2.42 Å. All Mg(1)-Co(2) bond lengths are 2.94 Å. The Mg(1)-Cl(1) bond length is 2.57 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 4-coordinate geometry to one Mg(1), one Co(2), two equivalent Co(1), and one Cl(1) atom. The Co(1)-Co(2) bond length is 2.19 Å. Both Co(1)-Co(1) bond lengths are 1.27 Å. The Co(1)-Cl(1) bond length is 2.51 Å. In the second Co site, Co(2) is bonded in a 9-coordinate geometry to three equivalent Mg(1), three equivalent Co(1), and three equivalent Cl(1) atoms. All Co(2)-Cl(1) bond lengths are 2.92 Å. Cl(1) is bonded in a 4-coordinate geometry to one Mg(1), three equivalent Co(1), and three equivalent Co(2) atoms.