Table 1. Relative atomic coordinates and occupancies (Occ) for the Cu²⁺ sites, including the reliability factors wR _p and R _p, obtained by Rietveld/MEM analysis of synchrotron PXRD data; U _iso is given in ² .

Site		A + B	A + B	A + A + B
A	z/c		0.147(5)	0.147†
6c	U iso		0.11(5)	0.01(3)‡
x = y = 0	Occ§		0.025(3)/0.15(2)	0.008(2)/0.05(1)
A	x/a	0.040(3)		0.039†
18h	z/c	0.150(4)		0.150†
y = 2x	U iso	0.10(5)		0.01(3)‡
	Occ§	0.013(1)/0.22(2)		0.008(1)/0.14(2)
B	x/a	0.997(3)	0.996(4)	0.997(3)
36i	y/b	0.413(3)	0.413(3)	0.412(3)
	z/c	0.069(2)	0.068(3)	0.068(2)
	U iso	0.16(3)	0.16(3)	0.16(3)
	Occ§	0.022(1)/0.80(4)	0.021(1)/0.76(4)	0.022(1)/0.79(4)
Occ per unit cell		1.03(5)	0.91(4)	0.98(5)
wR p		0.0267	0.0268	0.0267
R p		0.0199	0.0198	0.0198

^†Values not refined.

^‡Refined as one parameter.

^§Fractional site occupancy/number of atoms per unit cell.