data_Lu2CoBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2CoBi
_chemical_formula_sum   'Lu2 Co1 Bi1'
_cell_volume   89.89
_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  Lu2  1  0.33  0.33  0.33  1.0
  Lu  Lu3  1  0.78  0.78  0.78  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.56  0.56  0.56  1.0

data_Lu2CoBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Lu2CoBi
_chemical_formula_sum   'Lu6 Co3 Bi3'
_cell_volume   269.67
_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  0.22  1.0
  Lu  Lu1  3  0.0  0.0  0.67  1.0
  Co  Co2  3  0.0  0.0  0.0  1.0
  Bi  Bi3  3  0.0  0.0  0.44  1.0

Lu Lu Co Bi
Lu2CoBi is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 7-coordinate geometry to three equivalent Co(1) and four equivalent Bi(1) atoms. All Lu(1)-Co(1) bond lengths are 2.90 Å. There is one shorter (2.74 Å) and three longer (3.21 Å) Lu(1)-Bi(1) bond lengths. In the second Lu site, Lu(2) is bonded in a 8-coordinate geometry to four equivalent Co(1) and four equivalent Bi(1) atoms. There is one shorter (2.74 Å) and three longer (3.21 Å) Lu(2)-Co(1) bond lengths. There is one shorter (2.74 Å) and three longer (3.21 Å) Lu(2)-Bi(1) bond lengths. Co(1) is bonded in a 10-coordinate geometry to three equivalent Lu(1), four equivalent Lu(2), and three equivalent Bi(1) atoms. All Co(1)-Bi(1) bond lengths are 3.21 Å. Bi(1) is bonded in a 11-coordinate geometry to four equivalent Lu(1), four equivalent Lu(2), and three equivalent Co(1) atoms.