data_Cs3LaBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.21
_cell_length_b   15.21
_cell_length_c   14.21
_cell_angle_alpha   98.65
_cell_angle_beta   98.65
_cell_angle_gamma   33.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs3LaBr6
_chemical_formula_sum   'Cs12 La4 Br24'
_cell_volume   1814.12
_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
  Cs  Cs0  1  0.25  0.82  0.97  1.0
  Cs  Cs1  1  0.72  0.82  0.04  1.0
  Cs  Cs2  1  0.6  0.18  0.06  1.0
  Cs  Cs3  1  0.13  0.18  0.99  1.0
  Cs  Cs4  1  0.83  0.49  0.05  1.0
  Cs  Cs5  1  0.9  0.49  0.0  1.0
  Cs  Cs6  1  0.02  0.51  0.98  1.0
  Cs  Cs7  1  0.95  0.51  0.03  1.0
  Cs  Cs8  1  0.44  0.6  0.24  1.0
  Cs  Cs9  1  0.29  0.6  0.82  1.0
  Cs  Cs10  1  0.4  0.4  0.8  1.0
  Cs  Cs11  1  0.56  0.4  0.22  1.0
  La  La12  1  0.15  0.78  0.02  1.0
  La  La13  1  0.27  0.22  0.0  1.0
  La  La14  1  0.86  0.77  0.53  1.0
  La  La15  1  0.98  0.23  0.51  1.0
  Br  Br16  1  0.77  0.42  0.15  1.0
  Br  Br17  1  0.96  0.42  0.91  1.0
  Br  Br18  1  0.07  0.58  0.89  1.0
  Br  Br19  1  0.89  0.58  0.13  1.0
  Br  Br20  1  0.78  0.81  0.54  1.0
  Br  Br21  1  0.95  0.81  0.52  1.0
  Br  Br22  1  0.07  0.19  0.5  1.0
  Br  Br23  1  0.9  0.19  0.52  1.0
  Br  Br24  1  0.4  0.62  0.54  1.0
  Br  Br25  1  0.56  0.62  0.48  1.0
  Br  Br26  1  0.45  0.38  0.49  1.0
  Br  Br27  1  0.28  0.38  0.56  1.0
  Br  Br28  1  0.13  1.0  0.33  1.0
  Br  Br29  1  0.83  1.0  0.68  1.0
  Br  Br30  1  0.72  0.0  0.7  1.0
  Br  Br31  1  0.01  0.0  0.35  1.0
  Br  Br32  1  0.63  0.02  0.89  1.0
  Br  Br33  1  0.1  0.02  0.17  1.0
  Br  Br34  1  0.22  0.98  0.15  1.0
  Br  Br35  1  0.74  0.98  0.87  1.0
  Br  Br36  1  0.73  0.55  0.89  1.0
  Br  Br37  1  0.0  0.55  0.17  1.0
  Br  Br38  1  0.12  0.45  0.15  1.0
  Br  Br39  1  0.84  0.45  0.87  1.0

data_Cs3LaBr6
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.89
_cell_length_b   14.21
_cell_length_c   15.21
_cell_angle_alpha   98.65
_cell_angle_beta   106.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs3LaBr6
_chemical_formula_sum   'Cs12 La4 Br24'
_cell_volume   1814.12
_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
  Cs  Cs0  1  0.18  0.06  0.78  1.0
  Cs  Cs1  1  0.18  0.99  0.3  1.0
  Cs  Cs2  1  0.4  0.22  0.96  1.0
  Cs  Cs3  1  0.4  0.8  0.8  1.0
  Cs  Cs4  1  0.49  0.0  0.39  1.0
  Cs  Cs5  1  0.49  0.05  0.32  1.0
  Cs  Cs6  1  0.51  0.03  0.46  1.0
  Cs  Cs7  1  0.51  0.98  0.52  1.0
  Cs  Cs8  1  0.6  0.24  0.05  1.0
  Cs  Cs9  1  0.6  0.82  0.89  1.0
  Cs  Cs10  1  0.82  0.04  0.54  1.0
  Cs  Cs11  1  0.82  0.97  0.07  1.0
  La  La12  1  0.22  -0.0  0.49  1.0
  La  La13  1  0.23  0.51  0.22  1.0
  La  La14  1  0.77  0.53  0.63  1.0
  La  La15  1  0.78  0.02  0.93  1.0
  Br  Br16  1  0.0  0.35  0.02  1.0
  Br  Br17  1  0.0  0.7  0.72  1.0
  Br  Br18  1  0.02  0.17  0.12  1.0
  Br  Br19  1  0.02  0.89  0.64  1.0
  Br  Br20  1  0.19  0.5  0.25  1.0
  Br  Br21  1  0.19  0.52  0.09  1.0
  Br  Br22  1  0.38  0.49  0.83  1.0
  Br  Br23  1  0.38  0.56  0.67  1.0
  Br  Br24  1  0.42  0.15  0.19  1.0
  Br  Br25  1  0.42  0.91  0.38  1.0
  Br  Br26  1  0.45  0.15  0.57  1.0
  Br  Br27  1  0.45  0.87  0.29  1.0
  Br  Br28  1  0.55  0.17  0.56  1.0
  Br  Br29  1  0.55  0.89  0.28  1.0
  Br  Br30  1  0.58  0.13  0.47  1.0
  Br  Br31  1  0.58  0.89  0.65  1.0
  Br  Br32  1  0.62  0.48  0.18  1.0
  Br  Br33  1  0.62  0.54  0.02  1.0
  Br  Br34  1  0.81  0.52  0.76  1.0
  Br  Br35  1  0.81  0.54  0.59  1.0
  Br  Br36  1  0.98  0.15  0.2  1.0
  Br  Br37  1  0.98  0.87  0.73  1.0
  Br  Br38  1  1.0  0.33  0.13  1.0
  Br  Br39  1  1.0  0.68  0.83  1.0

Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs La La La La Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br
Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs Cs La La La La Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br 0 12 o o + 1 5 o o o 1 19 o o o 1 7 o o o 1 6 + o - 1 37 + o o 1 32 o + - 2 32 o o - 2 35 o - - 2 11 o o o 3 34 o - + 3 39 - o o 3 4 - o + 3 13 o o + 3 5 - o + 3 17 - o o 3 7 - o + 4 5 o o o 4 16 o o o 5 7 o o o 5 17 o o - 6 7 - o + 6 13 o o + 6 18 o o o 7 13 + o o 7 19 o o o 8 11 o o o 9 10 o o o 13 17 - o - 13 38 o o o 14 20 o o o 14 21 o o o 15 22 + o o 15 23 o o o 17 39 o o o 19 37 + o o 24 26 o o o 24 25 o o o 26 27 o o o 28 31 o + o 29 30 o + o 32 35 o - o 33 34 o - o 36 39 o o o 37 38 o o o 
Cs3LaBr6 crystallizes in the triclinic P1 space group. There are twelve inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 3-coordinate geometry to one Cs(10), one La(1), one Br(18), and one Br(19) atom. The Cs(1)-Cs(10) bond length is 3.34 Å. The Cs(1)-La(1) bond length is 2.23 Å. The Cs(1)-Br(18) bond length is 3.12 Å. The Cs(1)-Br(19) bond length is 3.01 Å. In the second Cs site, Cs(2) is bonded in a distorted bent 150 degrees geometry to one La(2), one Br(17), one Br(22), and one Br(4) atom. The Cs(2)-La(2) bond length is 3.86 Å. The Cs(2)-Br(17) bond length is 3.10 Å. The Cs(2)-Br(22) bond length is 3.01 Å. The Cs(2)-Br(4) bond length is 2.54 Å. In the third Cs site, Cs(3) is bonded in a 2-coordinate geometry to one Cs(12), one La(2), one Br(17), and one Br(20) atom. The Cs(3)-Cs(12) bond length is 3.34 Å. The Cs(3)-La(2) bond length is 4.41 Å. The Cs(3)-Br(17) bond length is 3.01 Å. The Cs(3)-Br(20) bond length is 3.12 Å. In the fourth Cs site, Cs(4) is bonded in a 2-coordinate geometry to one La(2), one Br(19), one Br(2), and one Br(24) atom. The Cs(4)-La(2) bond length is 2.78 Å. The Cs(4)-Br(19) bond length is 3.10 Å. The Cs(4)-Br(2) bond length is 2.54 Å. The Cs(4)-Br(24) bond length is 3.01 Å. In the fifth Cs site, Cs(5) is bonded in a 4-coordinate geometry to one Cs(6), one Br(1), one Br(21), one Br(24), and one Br(4) atom. The Cs(5)-Cs(6) bond length is 1.30 Å. The Cs(5)-Br(1) bond length is 2.46 Å. The Cs(5)-Br(21) bond length is 2.43 Å. The Cs(5)-Br(24) bond length is 2.58 Å. The Cs(5)-Br(4) bond length is 2.23 Å. In the sixth Cs site, Cs(6) is bonded in a distorted single-bond geometry to one Cs(5), one Br(2), one Br(21), and one Br(24) atom. The Cs(6)-Br(2) bond length is 1.43 Å. The Cs(6)-Br(21) bond length is 2.32 Å. The Cs(6)-Br(24) bond length is 2.20 Å. In the seventh Cs site, Cs(7) is bonded in a 5-coordinate geometry to one Cs(8), one La(2), one Br(2), one Br(22), one Br(23), and one Br(3) atom. The Cs(7)-Cs(8) bond length is 1.30 Å. The Cs(7)-La(2) bond length is 2.47 Å. The Cs(7)-Br(2) bond length is 2.23 Å. The Cs(7)-Br(22) bond length is 2.58 Å. The Cs(7)-Br(23) bond length is 2.43 Å. The Cs(7)-Br(3) bond length is 2.46 Å. In the eighth Cs site, Cs(8) is bonded in a distorted single-bond geometry to one Cs(7), one La(2), one Br(22), one Br(23), and one Br(4) atom. The Cs(8)-La(2) bond length is 2.80 Å. The Cs(8)-Br(22) bond length is 2.20 Å. The Cs(8)-Br(23) bond length is 2.32 Å. The Cs(8)-Br(4) bond length is 1.43 Å. In the ninth Cs site, Cs(9) is bonded in a 8-coordinate geometry to one Cs(12), one La(1), one Br(1), one Br(10), one Br(13), one Br(16), one Br(18), and one Br(19) atom. The Cs(9)-Cs(12) bond length is 1.96 Å. The Cs(9)-La(1) bond length is 3.86 Å. The Cs(9)-Br(1) bond length is 3.50 Å. The Cs(9)-Br(10) bond length is 3.68 Å. The Cs(9)-Br(13) bond length is 3.56 Å. The Cs(9)-Br(16) bond length is 4.10 Å. The Cs(9)-Br(18) bond length is 3.67 Å. The Cs(9)-Br(19) bond length is 3.82 Å. In the tenth Cs site, Cs(10) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(11), one La(1), one Br(14), and one Br(3) atom. The Cs(10)-Cs(11) bond length is 1.96 Å. The Cs(10)-La(1) bond length is 3.09 Å. The Cs(10)-Br(14) bond length is 4.26 Å. The Cs(10)-Br(3) bond length is 3.85 Å. In the eleventh Cs site, Cs(11) is bonded in a 7-coordinate geometry to one Cs(10), one Br(12), one Br(14), one Br(15), one Br(17), one Br(20), and one Br(3) atom. The Cs(11)-Br(12) bond length is 3.68 Å. The Cs(11)-Br(14) bond length is 4.10 Å. The Cs(11)-Br(15) bond length is 3.56 Å. The Cs(11)-Br(17) bond length is 3.82 Å. The Cs(11)-Br(20) bond length is 3.67 Å. The Cs(11)-Br(3) bond length is 3.50 Å. In the twelfth Cs site, Cs(12) is bonded in a 4-coordinate geometry to one Cs(3), one Cs(9), one Br(1), and one Br(16) atom. The Cs(12)-Br(1) bond length is 3.85 Å. The Cs(12)-Br(16) bond length is 4.26 Å. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(10), one Cs(9), and one Br(18) atom. The La(1)-Br(18) bond length is 3.45 Å. In the second La site, La(2) is bonded in a 9-coordinate geometry to one Cs(2), one Cs(3), one Cs(4), one Cs(7), one Cs(8), one Br(17), one Br(2), one Br(23), and one Br(3) atom. The La(2)-Br(17) bond length is 3.83 Å. The La(2)-Br(2) bond length is 3.00 Å. The La(2)-Br(23) bond length is 2.76 Å. The La(2)-Br(3) bond length is 3.87 Å. In the third La site, La(3) is bonded in a 2-coordinate geometry to one Br(12); one Br(5,7); and one Br(6) atom. The La(3)-Br(12) bond length is 3.62 Å. The La(3)-Br(5,7) bond length is 0.81 Å. The La(3)-Br(6) bond length is 1.95 Å. In the fourth La site, La(4) is bonded in a 2-coordinate geometry to one Br(10); one Br(5,7); and one Br(8) atom. The La(4)-Br(10) bond length is 3.62 Å. The La(4)-Br(5,7) bond length is 0.81 Å. The La(4)-Br(8) bond length is 1.95 Å. There are twenty-three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Cs(12), one Cs(5), and one Cs(9) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Cs(4), one Cs(6), one Cs(7), one La(2), and one Br(24) atom. The Br(2)-Br(24) bond length is 1.44 Å. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to one Cs(10), one Cs(11), one Cs(7), and one La(2) atom. In the fourth Br site, Br(4) is bonded in a single-bond geometry to one Cs(2), one Cs(5), one Cs(8), and one Br(22) atom. The Br(4)-Br(22) bond length is 1.44 Å. In the fifth Br site, Br(5,7) is bonded in a single-bond geometry to one La(3) atom. In the sixth Br site, Br(6) is bonded in a single-bond geometry to one La(3) and one Br(14) atom. The Br(6)-Br(14) bond length is 2.78 Å. In the seventh Br site, Br(8) is bonded in a single-bond geometry to one La(4) and one Br(16) atom. The Br(8)-Br(16) bond length is 2.78 Å. In the eighth Br site, Br(9) is bonded in a bent 120 degrees geometry to one Br(10) and one Br(11) atom. The Br(9)-Br(10) bond length is 2.77 Å. The Br(9)-Br(11) bond length is 3.02 Å. In the ninth Br site, Br(10) is bonded in a distorted trigonal non-coplanar geometry to one Cs(9), one La(4), and one Br(9) atom. In the tenth Br site, Br(11) is bonded in a bent 120 degrees geometry to one Br(12) and one Br(9) atom. The Br(11)-Br(12) bond length is 2.77 Å. In the eleventh Br site, Br(12) is bonded in a distorted trigonal non-coplanar geometry to one Cs(11), one La(3), and one Br(11) atom. In the twelfth Br site, Br(13) is bonded in a 3-coordinate geometry to one Cs(9), one Br(16), and one Br(18) atom. The Br(13)-Br(16) bond length is 1.80 Å. The Br(13)-Br(18) bond length is 2.35 Å. In the thirteenth Br site, Br(14) is bonded in a 4-coordinate geometry to one Cs(10), one Cs(11), one Br(15), and one Br(6) atom. The Br(14)-Br(15) bond length is 1.80 Å. In the fourteenth Br site, Br(15) is bonded in a 3-coordinate geometry to one Cs(11), one Br(14), and one Br(20) atom. The Br(15)-Br(20) bond length is 2.35 Å. In the fifteenth Br site, Br(16) is bonded in a 4-coordinate geometry to one Cs(12), one Cs(9), one Br(13), and one Br(8) atom. In the sixteenth Br site, Br(17) is bonded in a 3-coordinate geometry to one Cs(11), one Cs(2), one Cs(3), one La(2), and one Br(20) atom. The Br(17)-Br(20) bond length is 1.46 Å. In the seventeenth Br site, Br(18) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(9), one La(1), one Br(13), and one Br(19) atom. The Br(18)-Br(19) bond length is 1.46 Å. In the eighteenth Br site, Br(19) is bonded in a 3-coordinate geometry to one Cs(1), one Cs(4), one Cs(9), and one Br(18) atom. In the nineteenth Br site, Br(20) is bonded in a 4-coordinate geometry to one Cs(11), one Cs(3), one Br(15), and one Br(17) atom. In the twentieth Br site, Br(21) is bonded in a 3-coordinate geometry to one Cs(5), one Cs(6), and one Br(24) atom. The Br(21)-Br(24) bond length is 1.06 Å. In the twenty-first Br site, Br(22) is bonded in a 5-coordinate geometry to one Cs(2), one Cs(7), one Cs(8), one Br(23), and one Br(4) atom. The Br(22)-Br(23) bond length is 1.06 Å. In the twenty-second Br site, Br(23) is bonded in a 4-coordinate geometry to one Cs(7), one Cs(8), one La(2), and one Br(22) atom. In the twenty-third Br site, Br(24) is bonded in a 5-coordinate geometry to one Cs(4), one Cs(5), one Cs(6), one Br(2), and one Br(21) atom.