data_La17Be12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.62
_cell_length_b   9.62
_cell_length_c   9.62
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La17Be12
_chemical_formula_sum   'La17 Be12'
_cell_volume   685.29
_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  La12  1  0.55  0.29  0.55  1.0
  La  La13  1  0.01  0.74  0.01  1.0
  La  La14  1  0.55  0.82  0.45  1.0
  La  La15  1  0.45  0.82  0.55  1.0
  La  La16  1  0.55  0.45  0.82  1.0
  La  La17  1  0.45  0.55  0.82  1.0
  La  La18  1  0.01  0.01  0.74  1.0
  La  La19  1  0.55  0.55  0.29  1.0
  La  La20  1  0.82  0.45  0.55  1.0
  La  La21  1  0.82  0.55  0.45  1.0
  La  La22  1  0.29  0.55  0.55  1.0
  La  La23  1  0.74  0.01  0.01  1.0
  La  La24  1  0.8  0.2  0.8  1.0
  La  La25  1  0.75  0.75  0.75  1.0
  La  La26  1  0.8  0.8  0.2  1.0
  La  La27  1  0.2  0.8  0.8  1.0
  La  La28  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.37  0.26  0.37  1.0
  Be  Be1  1  0.18  0.81  0.18  1.0
  Be  Be2  1  0.82  0.3  0.18  1.0
  Be  Be3  1  0.18  0.3  0.82  1.0
  Be  Be4  1  0.82  0.18  0.3  1.0
  Be  Be5  1  0.18  0.82  0.3  1.0
  Be  Be6  1  0.18  0.18  0.81  1.0
  Be  Be7  1  0.37  0.37  0.26  1.0
  Be  Be8  1  0.3  0.18  0.82  1.0
  Be  Be9  1  0.3  0.82  0.18  1.0
  Be  Be10  1  0.26  0.37  0.37  1.0
  Be  Be11  1  0.81  0.18  0.18  1.0

data_La17Be12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.71
_cell_length_b   15.71
_cell_length_c   9.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La17Be12
_chemical_formula_sum   'La51 Be36'
_cell_volume   2055.86
_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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.18  0.45  0.27  1.0
  La  La1  9  0.09  0.17  0.46  1.0
  La  La2  9  0.09  0.18  0.92  1.0
  La  La3  9  0.2  0.4  0.6  1.0
  La  La4  3  0.0  0.0  -0.0  1.0
  La  La5  3  0.0  0.0  0.75  1.0
  Be  Be6  18  0.05  0.47  0.77  1.0
  Be  Be7  9  0.04  0.08  0.33  1.0
  Be  Be8  9  0.08  0.54  0.73  1.0

La La La La La La La La La La La La La La La La La Be Be Be Be Be Be Be Be Be Be Be Be
Be12La17 crystallizes in the trigonal R3m space group. There are three inequivalent Be sites. In the first Be site, Be(1) is bonded in a distorted single-bond geometry to one La(1) and one La(6) atom. The Be(1)-La(1) bond length is 1.79 Å. The Be(1)-La(6) bond length is 3.35 Å. In the second Be site, Be(2) is bonded in a trigonal planar geometry to two equivalent Be(3) and one La(2) atom. Both Be(2)-Be(3) bond lengths are 1.08 Å. The Be(2)-La(2) bond length is 1.66 Å. In the third Be site, Be(3) is bonded in a 1-coordinate geometry to one Be(2), one La(3), and one La(4) atom. The Be(3)-La(3) bond length is 2.86 Å. The Be(3)-La(4) bond length is 3.42 Å. There are six inequivalent La sites. In the first La site, La(1) is bonded in a single-bond geometry to one Be(1) and two equivalent La(3) atoms. Both La(1)-La(3) bond lengths are 2.57 Å. In the second La site, La(2) is bonded in a single-bond geometry to one Be(2) and one La(6) atom. The La(2)-La(6) bond length is 2.59 Å. In the third La site, La(3) is bonded in a 3-coordinate geometry to one Be(3), one La(1), and one La(3) atom. The La(3)-La(3) bond length is 1.44 Å. In the fourth La site, La(4) is bonded in a 2-coordinate geometry to two equivalent Be(3) atoms. In the fifth La site, La(5) is bonded in a 1-coordinate geometry to one La(6) atom. The La(5)-La(6) bond length is 2.39 Å. In the sixth La site, La(6) is bonded in a 7-coordinate geometry to three equivalent Be(1), one La(5), and three equivalent La(2) atoms.