data_Lu2MgCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2MgCo
_chemical_formula_sum   'Lu2 Mg1 Co1'
_cell_volume   81.85
_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
  Lu  Lu1  1  0.17  0.17  0.17  1.0
  Lu  Lu2  1  0.72  0.72  0.72  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.45  0.45  0.45  1.0

data_Lu2MgCo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   11.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Lu2MgCo
_chemical_formula_sum   'Lu6 Mg3 Co3'
_cell_volume   245.55
_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
  Lu  Lu0  3  0.0  0.0  0.28  1.0
  Lu  Lu1  3  0.0  0.0  0.83  1.0
  Mg  Mg2  3  0.0  0.0  0.0  1.0
  Co  Co3  3  0.0  0.0  0.55  1.0

Lu Lu Mg Co
Lu Lu Mg Co 0 2 o o o 0 1 o - - 0 1 - o - 0 1 - - o 0 3 o o o 0 3 o o - 0 3 o - o 0 3 - o o 1 3 o o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o + + 1 2 + o + 1 2 + + o 1 2 + + + 2 3 o o - 2 3 o - o 2 3 - o o 
MgLu2Co is Heusler structured and crystallizes in the trigonal R3m space group. Mg(1) is bonded in a distorted single-bond geometry to one Lu(1), four equivalent Lu(2), and three equivalent Co(1) atoms. The Mg(1)-Lu(1) bond length is 2.02 Å. There are three shorter (2.89 Å) and one longer (3.31 Å) Mg(1)-Lu(2) bond length. All Mg(1)-Co(1) bond lengths are 3.12 Å. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 5-coordinate geometry to one Mg(1), three equivalent Lu(2), and four equivalent Co(1) atoms. All Lu(1)-Lu(2) bond lengths are 3.12 Å. There are three shorter (2.89 Å) and one longer (3.31 Å) Lu(1)-Co(1) bond length. In the second Lu site, Lu(2) is bonded in a 11-coordinate geometry to four equivalent Mg(1), three equivalent Lu(1), and four equivalent Co(1) atoms. There are three shorter (2.89 Å) and one longer (3.31 Å) Lu(2)-Co(1) bond length. Co(1) is bonded in a 11-coordinate geometry to three equivalent Mg(1), four equivalent Lu(1), and four equivalent Lu(2) atoms.