Sample S1

Current cell (CSD: install)
6.803(4) 6.804(4) 19.040(6) 89.98(3) 90.28(4) 119.97(6) 763.5(6)|
Constrained current cell
6.8010(6) 6.8010(6) 19.060(2) 90.0 90.0 120.0 763.49(14)
Lattice reduction selected cell
6.8046 6.8025 19.0380 89.9296 90.2798 119.9700 hR 9
reduced cell
6.8025 6.8046 7.4478 116.9265 90.0704 119.9700 254.5

Sample S2
Current cell (CSD: install)
6.809(3) 6.803(3) 19.071(8) 89.95(3) 89.88(4) 119.97(4) 765.2(5)
Constrained current cell
6.8062(6) 6.8062(6) 19.074(3) 90.0 90.0 120.0 765.24(15)
Lattice reduction selected cell
6.8066 6.8079 19.0584 89.9936 90.0161 120.0021 hR 9
reduced cell
6.8066 6.8071 7.4691 62.9043 62.9110 60.0102
