. 2021 Dec 28;15(1):201. doi: 10.3390/ma15010201

Table 1.

Atom Wyckoff positions, number of atoms in hexagonal $P 6 / m m m$ $R_{1 - s} T_{5 + 2 s}$ structure. $s = 0$ , $s = 0.33$ , and $s = 0.5$ correspond to CaCu $_{5}$ , Th $_{2}$ Zn $_{17}$ , and ThMn $_{12}$ structure, respectively.

Atomic	Occup.	$s = 0$	$s = 0.03$	$s = 0.33$	$s > 0.33$	$s = 0.5$
Position		CaCu $_{5}$		2/17		1/12
R( $1 a$ ) 0,0,0	$1 - s$	1	0.97	0.66	$1 - s$	0.5
T( $2 c$ ) $\frac{1}{3}, \frac{1}{2}, 0$	2 $(1 - 3 s)$	2	1.92	0	0	0
T( $6 l$ ) $x, 2 x, 0$	6s	0	0.18	2	2	2
T( $3 g$ ) $\frac{1}{2}, 0, \frac{1}{2}$	3	3	3	3	3	3
T( $2 e$ ) $0, 0, z$	2s	0	0.06	0.66	2s	1