data_MgCoB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   3.75
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCoB
_chemical_formula_sum   'Mg1 Co1 B1'
_cell_volume   37.24
_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  Mg2  1  0.65  0.65  0.65  1.0
  Co  Co1  1  0.33  0.33  0.33  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_MgCoB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgCoB
_chemical_formula_sum   'Mg3 Co3 B3'
_cell_volume   111.71
_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  0.35  1.0
  Co  Co1  3  0.0  0.0  0.67  1.0
  B  B2  3  0.0  0.0  0.0  1.0

Mg Co B
MgCoB is half-Heusler structured and crystallizes in the trigonal R3m space group. Mg(1) is bonded to four equivalent Co(1) and three equivalent B(1) atoms to form MgCo4B3 hexagonal pyramids that share corners with three equivalent Co(1)Mg4B3 hexagonal pyramids, corners with six equivalent Mg(1)Co4B3 hexagonal pyramids, edges with three equivalent Co(1)Mg4B3 hexagonal pyramids, and edges with six equivalent Mg(1)Co4B3 hexagonal pyramids. There are three shorter (2.17 Å) and one longer (2.99 Å) Mg(1)-Co(1) bond length. All Mg(1)-B(1) bond lengths are 2.17 Å. Co(1) is bonded to four equivalent Mg(1) and three equivalent B(1) atoms to form distorted CoMg4B3 hexagonal pyramids that share corners with three equivalent Mg(1)Co4B3 hexagonal pyramids, corners with six equivalent Co(1)Mg4B3 hexagonal pyramids, edges with three equivalent Mg(1)Co4B3 hexagonal pyramids, and edges with six equivalent Co(1)Mg4B3 hexagonal pyramids. All Co(1)-B(1) bond lengths are 2.17 Å. B(1) is bonded in a distorted hexagonal planar geometry to three equivalent Mg(1) and three equivalent Co(1) atoms.