data_La2ScRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ScRe
_chemical_formula_sum   'La2 Sc1 Re1'
_cell_volume   96.03
_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
  La  La0  1  0.45  0.45  0.45  1.0
  La  La1  1  0.63  0.63  0.63  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.82  0.82  0.82  1.0

data_La2ScRe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La2ScRe
_chemical_formula_sum   'La6 Sc3 Re3'
_cell_volume   288.1
_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
  La  La0  3  0.0  0.0  0.37  1.0
  La  La1  3  0.0  0.0  0.55  1.0
  Sc  Sc2  3  0.0  0.0  0.0  1.0
  Re  Re3  3  0.0  0.0  0.18  1.0

La La Sc Re
La2ScRe crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 7-coordinate geometry to one La(2), three equivalent Sc(1), and three equivalent Re(1) atoms. The La(1)-La(2) bond length is 2.30 Å. All La(1)-Sc(1) bond lengths are 3.32 Å. All La(1)-Re(1) bond lengths are 2.99 Å. In the second La site, La(2) is bonded in a distorted single-bond geometry to one La(1) and one Re(1) atom. The La(2)-Re(1) bond length is 2.30 Å. Sc(1) is bonded in a distorted single-bond geometry to three equivalent La(1) and one Re(1) atom. The Sc(1)-Re(1) bond length is 2.30 Å. Re(1) is bonded in a 5-coordinate geometry to one La(2), three equivalent La(1), and one Sc(1) atom.