data_La2HfRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2HfRe
_chemical_formula_sum   'La2 Hf1 Re1'
_cell_volume   94.56
_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  La1  1  0.0  0.0  0.0  1.0
  La  La2  1  0.42  0.42  0.42  1.0
  Hf  Hf0  1  0.62  0.62  0.62  1.0
  Re  Re3  1  0.81  0.81  0.81  1.0

data_La2HfRe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   12.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La2HfRe
_chemical_formula_sum   'La6 Hf3 Re3'
_cell_volume   283.69
_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  0.0  1.0
  La  La1  3  0.0  0.0  0.58  1.0
  Hf  Hf2  3  0.0  0.0  0.38  1.0
  Re  Re3  3  0.0  0.0  0.19  1.0

La La Hf Re
La La Hf Re 0 3 - - - 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 3 - o o 1 3 o - o 1 3 o o - 1 2 o o o 2 3 o o o 
La2HfRe crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted single-bond geometry to one Re(1) atom. The La(1)-Re(1) bond length is 2.40 Å. In the second La site, La(2) is bonded in a 4-coordinate geometry to one Hf(1) and three equivalent Re(1) atoms. The La(2)-Hf(1) bond length is 2.40 Å. All La(2)-Re(1) bond lengths are 3.02 Å. Hf(1) is bonded in a 2-coordinate geometry to one La(2) and one Re(1) atom. The Hf(1)-Re(1) bond length is 2.40 Å. Re(1) is bonded in a 2-coordinate geometry to one La(1), three equivalent La(2), and one Hf(1) atom.