Table 1. An overview of the determined parameters from Pawley refinements.

Residual factors and the GoF were obtained as defined in the TOPAS program (Coelho, 2018 ▸). Lattice parameters are fixed to the NIST certificate values (certified at 22.5°C). The measurements were performed at 23.0°C.

Material	LaB6	LaB6	Si	CeO2
Standard	NIST 660a	NIST 660b	NIST 640d	NIST 674b
Capillary	Kapton tube, 0.8 mm diameter
Wavelength (Å)	0.2068386 (1)	0.2068385 (1)	0.2068317 (1)	0.2068341 (1)
Lattice parameter (Å)	4.1569162	4.15689	5.43123	5.411526
U	8.04 (10) × 10−4	7.72 (8) × 10−4	4.90 (31) × 10−4	8.05 (34) × 10−4
V	−1.66 (12) × 10−5	−2.08 (11) × 10−6	−1.20 (38) × 10−5	−6.96 (56) × 10−5
W	3.92 (34) × 10−7	9.72 (4) × 10−7	1.61 (110) × 10−7	6.18 (22) × 10−6
Z	0	0	0	0
X	2.52 (8) × 10−3	2.50 (8) × 10−3	17.03 (27) × 10−3	11.35 (21) × 10−3
Y	3.13 (5) × 10−4	4.25 (5) × 10−4	2.98 (16) × 10−4	18.69 (15) × 10−4
μR (calculated)†	0.56	0.56	0.01	1.40
R exp	1.12	1.31	1.67	1.14
R′exp	1.47	1.89	2.46	1.46
R p	10.98	13.56	17.49	10.59
R′p	16.77	23.54	31.09	15.45
R wp	17.24	20.58	26.39	17.78
R′wp	22.57	29.59	38.91	22.79
R B	1.06	1.03	0.72	0.58
GoF (R wp/R exp)	15.36	15.67	15.80	15.64
GoF (R B/R exp)	0.95	0.79	0.43	0.51

^†μR is calculated with the help of https://11bm.xray.aps.anl.gov/absorb/absorb.php assuming a packing fraction of 0.5.