data_LaScRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScRe
_chemical_formula_sum   'La1 Sc1 Re1'
_cell_volume   72.44
_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  0.65  0.65  0.65  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.96  0.96  0.96  1.0

data_LaScRe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   11.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaScRe
_chemical_formula_sum   'La3 Sc3 Re3'
_cell_volume   217.32
_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  0.35  1.0
  Sc  Sc1  3  0.0  0.0  1.0  1.0
  Re  Re2  3  0.0  0.0  0.04  1.0

La Sc Re
La Sc Re 0 1 o + + 0 1 + o + 0 1 + + o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - - 
LaScRe crystallizes in the trigonal R3m space group. La(1) is bonded to three equivalent Sc(1) and four equivalent Re(1) atoms to form a mixture of corner and edge-sharing LaSc3Re4 hexagonal pyramids. All La(1)-Sc(1) bond lengths are 2.71 Å. There are three shorter (2.72 Å) and one longer (3.54 Å) La(1)-Re(1) bond length. Sc(1) is bonded in a single-bond geometry to three equivalent La(1) and one Re(1) atom. The Sc(1)-Re(1) bond length is 0.42 Å. Re(1) is bonded in a single-bond geometry to four equivalent La(1) and one Sc(1) atom.