Table 7.

Comparison of pattern with full Rietveld fit from Topas

(h,k,l)	tp top (°)	py top (°)	Δ1 (m°)	tp ζ (m°)	py ζ (m°)	Δ2 (m°)	tp IB (m°)	py IB (m°)	% err
(0, 0, 1)	21.3078	21.3085	−0.72	−8.0	−8.1	0.03	78	76	1.22
(0, 1, 1)	30.3409	30.3410	−0.14	−4.5	−4.2	−0.27	61	62	−0.48
(1, 1, 1)	37.4001	37.4006	−0.53	−2.7	−2.9	0.17	62	59	1.75
(0, 0, 2)	43.4665	43.4671	−0.57	−2.0	−2.2	0.22	59	60	−0.17
(0, 1, 2)	48.9187	48.9191	−0.33	−1.8	−1.9	0.03	62	61	0.74
(1, 1, 2)	53.9511	53.9513	−0.16	−1.8	−1.6	−0.14	63	62	0.67
(0, 2, 2)	63.1822	63.1820	0.15	−1.7	−1.4	−0.30	66	67	−0.31
(0, 0, 3)	67.5121	67.5121	0.00	−1.6	−1.3	−0.32	70	69	0.64
(0, 1, 3)	71.7100	71.7105	−0.43	−1.2	−1.2	−0.05	73	72	0.40
(1, 1, 3)	75.8092	75.8094	−0.16	−1.3	−1.1	−0.24	76	75	0.69
(2, 2, 2)	79.8353	79.8355	−0.21	−1.2	−0.9	−0.26	78	78	−0.05
(0, 2, 3)	83.8110	83.8116	−0.57	−0.6	−0.7	0.13	81	81	−0.30
(1, 2, 3)	87.7580	87.7581	−0.05	−0.9	−0.6	−0.29	84	85	−0.57
(0, 0, 4)	95.6384	95.6382	0.24	−0.6	−0.2	−0.44	92	93	−0.47
(0, 1, 4)	99.6099	99.6096	0.32	−0.4	0.1	−0.50	97	98	−0.20
(1, 1, 4)	103.6283	103.6286	−0.24	0.4	0.4	0.01	105	103	0.66
(1, 3, 3)	107.7175	107.7176	−0.17	0.4	0.7	−0.29	108	109	−0.46
(0, 2, 4)	111.9024	111.9021	0.26	0.5	1.0	−0.50	117	116	0.48
(1, 2, 4)	116.2141	116.2143	−0.16	0.9	1.2	−0.27	123	124	−0.33
(2, 3, 3)	120.6926	120.6929	−0.34	1.5	1.6	−0.08	131	133	−0.76
(2, 2, 4)	130.3809	130.3808	0.12	2.2	2.6	−0.43	157	160	−0.70
(0, 0, 5)	135.7736	135.7739	−0.29	3.0	3.1	−0.18	177	179	−0.82
(1, 3, 4)	141.7506	141.7510	−0.34	3.7	3.9	−0.24	205	208	−0.78
(3, 3, 3)	148.6569	148.6572	−0.27	5.0	5.3	−0.29	255	254	0.20