data_LaNbBi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   6.43
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNbBi4
_chemical_formula_sum   'La1 Nb1 Bi4'
_cell_volume   187.92
_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  La4  1  0.82  0.82  0.82  1.0
  Nb  Nb5  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.68  0.68  0.41  1.0
  Bi  Bi1  1  0.68  0.41  0.68  1.0
  Bi  Bi2  1  0.41  0.68  0.68  1.0
  Bi  Bi3  1  0.41  0.41  0.41  1.0

data_LaNbBi4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   15.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaNbBi4
_chemical_formula_sum   'La3 Nb3 Bi12'
_cell_volume   563.75
_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  0.18  1.0
  Nb  Nb1  3  0.0  0.0  0.0  1.0
  Bi  Bi2  9  0.18  0.09  0.41  1.0
  Bi  Bi3  3  0.0  0.0  0.59  1.0

La Nb Bi Bi Bi Bi
La Nb Bi Bi Bi Bi 0 2 o o + 0 4 + o o 0 1 + + + 0 3 o + o 1 2 - - o 1 3 - o - 1 4 o - - 1 5 o o - 1 5 o - o 1 5 - o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
LaNbBi4 crystallizes in the trigonal R3m space group. La(1) is bonded in a 4-coordinate geometry to one Nb(1), three equivalent Bi(1), and three equivalent Bi(2) atoms. The La(1)-Nb(1) bond length is 2.85 Å. All La(1)-Bi(1) bond lengths are 3.17 Å. All La(1)-Bi(2) bond lengths are 3.91 Å. Nb(1) is bonded to one La(1), three equivalent Bi(1), and three equivalent Bi(2) atoms to form distorted corner-sharing NbLaBi6 tetrahedra. All Nb(1)-Bi(1) bond lengths are 2.93 Å. All Nb(1)-Bi(2) bond lengths are 3.89 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(2) is bonded in a 9-coordinate geometry to three equivalent La(1), three equivalent Nb(1), and three equivalent Bi(1) atoms. All Bi(2)-Bi(1) bond lengths are 3.07 Å. In the second Bi site, Bi(1) is bonded in a 4-coordinate geometry to one La(1), one Nb(1), one Bi(2), and two equivalent Bi(1) atoms. Both Bi(1)-Bi(1) bond lengths are 1.77 Å.