data_LaNbRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNbRe
_chemical_formula_sum   'La1 Nb1 Re1'
_cell_volume   71.78
_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  0.3  0.3  0.3  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.65  0.65  0.65  1.0

data_LaNbRe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   11.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaNbRe
_chemical_formula_sum   'La3 Nb3 Re3'
_cell_volume   215.35
_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  0.7  1.0
  Nb  Nb1  3  0.0  0.0  0.0  1.0
  Re  Re2  3  0.0  0.0  0.35  1.0

La Nb Re
La Nb Re 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - o 1 2 - o - 1 2 o - - 
LaNbRe crystallizes in the trigonal R3m space group. La(1) is bonded to four equivalent Nb(1) and four equivalent Re(1) atoms to form distorted LaNb4Re4 hexagonal bipyramids that share corners with six equivalent Nb(1)La4Re3 hexagonal pyramids, edges with twelve equivalent La(1)Nb4Re4 hexagonal bipyramids, and edges with three equivalent Nb(1)La4Re3 hexagonal pyramids. There are three shorter (2.72 Å) and one longer (3.41 Å) La(1)-Nb(1) bond length. There are three shorter (2.70 Å) and one longer (4.01 Å) La(1)-Re(1) bond length. Nb(1) is bonded to four equivalent La(1) and three equivalent Re(1) atoms to form NbLa4Re3 hexagonal pyramids that share corners with six equivalent La(1)Nb4Re4 hexagonal bipyramids, corners with six equivalent Nb(1)La4Re3 hexagonal pyramids, edges with three equivalent La(1)Nb4Re4 hexagonal bipyramids, and edges with six equivalent Nb(1)La4Re3 hexagonal pyramids. All Nb(1)-Re(1) bond lengths are 2.70 Å. Re(1) is bonded in a distorted hexagonal planar geometry to four equivalent La(1) and three equivalent Nb(1) atoms.