data_SmLu2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmLu2Mo
_chemical_formula_sum   'Sm1 Lu2 Mo1'
_cell_volume   97.47
_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
  Sm  Sm3  1  0.65  0.65  0.65  1.0
  Lu  Lu0  1  0.48  0.48  0.48  1.0
  Lu  Lu1  1  0.83  0.83  0.83  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0

data_SmLu2Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SmLu2Mo
_chemical_formula_sum   'Sm3 Lu6 Mo3'
_cell_volume   292.42
_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
  Sm  Sm0  3  0.0  0.0  0.35  1.0
  Lu  Lu1  3  0.0  0.0  0.17  1.0
  Lu  Lu2  3  0.0  0.0  0.52  1.0
  Mo  Mo3  3  0.0  0.0  0.0  1.0

Sm Lu Lu Mo
Sm Lu Lu Mo 0 1 o o o 0 2 o o o 2 3 + + + 
Lu2SmMo crystallizes in the trigonal R3m space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a distorted single-bond geometry to one Sm(1) atom. The Lu(1)-Sm(1) bond length is 2.20 Å. In the second Lu site, Lu(2) is bonded in a distorted linear geometry to one Sm(1) and one Mo(1) atom. The Lu(2)-Sm(1) bond length is 2.20 Å. The Lu(2)-Mo(1) bond length is 2.20 Å. Sm(1) is bonded to one Lu(1), one Lu(2), and three equivalent Mo(1) atoms to form corner-sharing SmLu2Mo3 trigonal bipyramids. All Sm(1)-Mo(1) bond lengths are 2.99 Å. Mo(1) is bonded in a 1-coordinate geometry to one Lu(2) and three equivalent Sm(1) atoms.