data_La4BiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   6.58
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4BiBr
_chemical_formula_sum   'La4 Bi1 Br1'
_cell_volume   201.24
_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  La2  1  0.8  0.8  0.51  1.0
  La  La3  1  0.8  0.51  0.8  1.0
  La  La4  1  0.51  0.8  0.8  1.0
  La  La5  1  0.51  0.51  0.51  1.0
  Bi  Bi0  1  0.98  0.98  0.98  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_La4BiBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   16.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La4BiBr
_chemical_formula_sum   'La12 Bi3 Br3'
_cell_volume   603.73
_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  9  0.19  0.1  0.3  1.0
  La  La1  3  0.0  0.0  0.49  1.0
  Bi  Bi2  3  0.0  0.0  0.02  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

La La La La Bi Br
La4BiBr crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 1-coordinate geometry to three equivalent La(2) and one Br(1) atom. There is one shorter (3.28 Å) and two longer (4.08 Å) La(1)-La(2) bond lengths. The La(1)-Br(1) bond length is 2.75 Å. In the second La site, La(2) is bonded in a 9-coordinate geometry to nine equivalent La(1) atoms. Bi(1) is bonded in a single-bond geometry to one Br(1) atom. The Bi(1)-Br(1) bond length is 0.37 Å. Br(1) is bonded in a single-bond geometry to three equivalent La(1) and one Bi(1) atom.