data_BaLaBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaBi2
_chemical_formula_sum   'Ba1 La1 Bi2'
_cell_volume   161.67
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  La  La3  1  0.43  0.43  0.43  1.0
  Bi  Bi1  1  0.43  0.43  0.0  1.0
  Bi  Bi2  1  0.0  0.0  0.43  1.0

data_BaLaBi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaLaBi2
_chemical_formula_sum   'Ba2 La2 Bi4'
_cell_volume   323.34
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ba  Ba0  2  0.0  0.0  0.0  1.0
  La  La1  2  0.43  0.0  0.43  1.0
  Bi  Bi2  2  0.0  0.0  0.43  1.0
  Bi  Bi3  2  0.43  0.0  0.0  1.0

Ba La Bi Bi
BaLaBi2 crystallizes in the monoclinic Cm space group. Ba(1) is bonded to two equivalent Bi(2) and four equivalent Bi(1) atoms to form distorted BaBi6 octahedra that share corners with six equivalent Ba(1)Bi6 octahedra, edges with four equivalent Ba(1)Bi6 octahedra, and edges with eight equivalent La(1)Bi6 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. There is one shorter (2.95 Å) and one longer (3.91 Å) Ba(1)-Bi(2) bond length. There are a spread of Ba(1)-Bi(1) bond distances ranging from 2.93-3.93 Å. La(1) is bonded to two equivalent Bi(1) and four equivalent Bi(2) atoms to form distorted LaBi6 octahedra that share corners with six equivalent La(1)Bi6 octahedra, edges with four equivalent La(1)Bi6 octahedra, and edges with eight equivalent Ba(1)Bi6 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. There is one shorter (2.95 Å) and one longer (3.91 Å) La(1)-Bi(1) bond length. There are a spread of La(1)-Bi(2) bond distances ranging from 2.93-3.93 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to four equivalent Ba(1) and two equivalent La(1) atoms to form distorted BiBa4La2 octahedra that share corners with six equivalent Bi(1)Ba4La2 octahedra, edges with four equivalent Bi(1)Ba4La2 octahedra, and edges with eight equivalent Bi(2)Ba2La4 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the second Bi site, Bi(2) is bonded to two equivalent Ba(1) and four equivalent La(1) atoms to form distorted BiBa2La4 octahedra that share corners with six equivalent Bi(2)Ba2La4 octahedra, edges with four equivalent Bi(2)Ba2La4 octahedra, and edges with eight equivalent Bi(1)Ba4La2 octahedra. The corner-sharing octahedral tilt angles range from 0-17°.