data_La3SiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.61
_cell_length_b   10.61
_cell_length_c   10.61
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3SiBr3
_chemical_formula_sum   'La12 Si4 Br12'
_cell_volume   920.27
_cell_formula_units_Z   4
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  0.65  0.53  0.59  1.0
  La  La13  1  0.48  0.53  0.41  1.0
  La  La14  1  0.47  0.72  0.48  1.0
  La  La15  1  0.72  0.48  0.47  1.0
  La  La16  1  0.65  0.47  0.54  1.0
  La  La17  1  0.54  0.65  0.47  1.0
  La  La18  1  0.47  0.54  0.65  1.0
  La  La19  1  0.53  0.41  0.48  1.0
  La  La20  1  0.59  0.65  0.53  1.0
  La  La21  1  0.48  0.47  0.72  1.0
  La  La22  1  0.53  0.59  0.65  1.0
  La  La23  1  0.41  0.48  0.53  1.0
  Si  Si24  1  0.53  0.53  0.53  1.0
  Si  Si25  1  0.6  0.53  0.47  1.0
  Si  Si26  1  0.53  0.47  0.6  1.0
  Si  Si27  1  0.47  0.6  0.53  1.0
  Br  Br0  1  0.65  0.59  0.6  1.0
  Br  Br1  1  0.6  0.6  0.54  1.0
  Br  Br2  1  0.59  0.66  0.47  1.0
  Br  Br3  1  0.6  0.54  0.6  1.0
  Br  Br4  1  0.6  0.65  0.59  1.0
  Br  Br5  1  0.66  0.53  0.54  1.0
  Br  Br6  1  0.53  0.54  0.66  1.0
  Br  Br7  1  0.54  0.66  0.53  1.0
  Br  Br8  1  0.66  0.47  0.59  1.0
  Br  Br9  1  0.47  0.59  0.66  1.0
  Br  Br10  1  0.54  0.6  0.6  1.0
  Br  Br11  1  0.59  0.6  0.65  1.0

data_La3SiBr3
_symmetry_space_group_name_H-M   R3
_cell_length_a   17.33
_cell_length_b   17.33
_cell_length_c   10.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   La3SiBr3
_chemical_formula_sum   'La36 Si12 Br36'
_cell_volume   2760.82
_cell_formula_units_Z   12
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  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  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'
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  0.0  0.06  0.47  1.0
  La  La1  9  0.06  0.0  0.59  1.0
  La  La2  9  0.1  0.01  0.55  1.0
  La  La3  9  0.16  0.09  0.55  1.0
  Si  Si4  9  -0.0  0.94  0.53  1.0
  Si  Si5  3  0.0  0.0  0.53  1.0
  Br  Br6  9  0.01  0.1  0.57  1.0
  Br  Br7  9  0.02  0.04  0.58  1.0
  Br  Br8  9  0.04  0.02  0.61  1.0
  Br  Br9  9  0.09  0.04  0.57  1.0

La La La La La La La La La La La La Si Si Si Si Br Br Br Br Br Br Br Br Br Br Br Br
La La La La La La La La La La La La Si Si Si Si Br Br Br Br Br Br Br Br Br Br Br Br 0 16 o o o 0 19 o o o 0 21 o o o 0 24 o o o 0 7 o o o 1 23 o o o 1 15 o o o 1 18 o o o 1 5 o o o 1 17 o o o 1 13 o o o 1 12 o o o 1 8 o o o 2 5 o o o 2 23 o o o 3 4 o o o 3 21 o o o 4 24 o o o 4 7 o o o 4 21 o o o 5 18 o o o 5 23 o o o 6 25 o o o 6 9 o o o 6 11 o o o 6 22 o o o 7 14 o o o 7 12 o o o 7 21 o o o 7 13 o o o 7 24 o o o 7 19 o o o 8 18 o o o 8 23 o o o 8 17 o o o 8 20 o o o 9 22 o o o 10 25 o o o 10 22 o o o 10 27 o o o 10 26 o o o 10 11 o o o 11 15 o o o 11 14 o o o 11 26 o o o 11 12 o o o 11 25 o o o 11 22 o o o 12 26 o o o 12 17 o o o 12 19 o o o 13 17 o o o 13 21 o o o 14 22 o o o 14 19 o o o 15 23 o o o 15 26 o o o 16 19 o o o 17 20 o o o 26 27 o o o 
La3SiBr3 is Tungsten structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three La3SiBr3 clusters. There are four inequivalent La sites. In the first La site, La(1) is bonded in a bent 120 degrees geometry to one Br(2) and one Br(4) atom. The La(1)-Br(2) bond length is 0.58 Å. The La(1)-Br(4) bond length is 0.54 Å. In the second La site, La(2) is bonded in a 1-coordinate geometry to one Si(1) atom. The La(2)-Si(1) bond length is 1.21 Å. In the third La site, La(3) is bonded in a distorted single-bond geometry to one Br(4) atom. The La(3)-Br(4) bond length is 1.20 Å. In the fourth La site, La(4) is bonded in a single-bond geometry to one Br(3) and one Br(4) atom. The La(4)-Br(3) bond length is 0.48 Å. The La(4)-Br(4) bond length is 0.59 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 3-coordinate geometry to three equivalent La(2) and three equivalent Br(2) atoms. All Si(1)-Br(2) bond lengths are 0.79 Å. In the second Si site, Si(2) is bonded in an L-shaped geometry to one Br(2) and one Br(4) atom. The Si(2)-Br(2) bond length is 0.87 Å. The Si(2)-Br(4) bond length is 0.87 Å. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a 1-coordinate geometry to one Br(2) atom. The Br(1)-Br(2) bond length is 0.61 Å. In the second Br site, Br(2) is bonded in a 2-coordinate geometry to one La(1), one Si(1), one Si(2), and one Br(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to one La(4) atom. In the fourth Br site, Br(4) is bonded in a 3-coordinate geometry to one La(1), one La(3), one La(4), and one Si(2) atom.