data_LaBe4Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBe4Bi
_chemical_formula_sum   'La1 Be4 Bi1'
_cell_volume   106.46
_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  La5  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.84  0.84  0.68  1.0
  Be  Be1  1  0.84  0.68  0.84  1.0
  Be  Be2  1  0.68  0.84  0.84  1.0
  Be  Be3  1  0.68  0.68  0.68  1.0
  Bi  Bi4  1  0.64  0.64  0.64  1.0

data_LaBe4Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   13.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaBe4Bi
_chemical_formula_sum   'La3 Be12 Bi3'
_cell_volume   319.38
_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
  Be  Be1  9  0.11  0.05  0.21  1.0
  Be  Be2  3  0.0  0.0  0.32  1.0
  Bi  Bi3  3  0.0  0.0  0.36  1.0

La Be Be Be Be Bi
La Be Be Be Be Bi 0 3 - - - 0 3 o - - 0 2 - - - 0 2 - o - 0 1 - - - 0 1 - - o 0 5 - - o 0 5 - o - 0 5 o - - 0 4 - - o 0 4 - o - 0 4 o - - 1 2 o o o 1 3 o o o 2 3 o o o 4 5 o o o 
Be4LaBi crystallizes in the trigonal R3m space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 2-coordinate geometry to two equivalent Be(1) and two equivalent La(1) atoms. Both Be(1)-Be(1) bond lengths are 0.86 Å. There is one shorter (2.80 Å) and one longer (3.03 Å) Be(1)-La(1) bond length. In the second Be site, Be(2) is bonded in a single-bond geometry to one Bi(1) atom. The Be(2)-Bi(1) bond length is 0.50 Å. La(1) is bonded in a 9-coordinate geometry to six equivalent Be(1) and three equivalent Bi(1) atoms. All La(1)-Bi(1) bond lengths are 3.09 Å. Bi(1) is bonded in a single-bond geometry to one Be(2) and three equivalent La(1) atoms.