Structural and Electronic Properties of Qatranaite

Table 2

Experimental and calculated coordinates of Wyckoff positions in qatranaite single crystal.

Atom	Exp. [8]			DFT-LDA			DFT-GGA
	X	Y	Z	x	Y	z	x	y	z
Zn1-4e	0.5332	0.6650	0.6639	0.5300	0.6670	0.6385	0.5313	0.6669	0.6536
O1-4e	0.4687	0.6814	0.3122	0.4451	0.6933	0.3030	0.4540	0.6891	0.3108
H1-4e	0.5227	0.61710	0.2675	—	—	—	—	—	—
O2-4e	0.3380	0.5427	0.7455	0.3557	0.5309	0.7117	0.3440	0.5363	0.7084
H2-4e	0.3226	0.5543	0.8576	—	—	—	—	—	—
O3-4e	0.8349	0.6236	0.7394	0.8377	0.6388	0.6993	0.8311	0.6308	0.7010
H3-4e	0.8739	0.6108	0.85960	—	—	—	—	—	—
O4-4e	0.0373	0.6603	0.2367	0.0206	0.6422	0.2193	0.0262	0.6486	0.2274
H4-4e	0.1712	0.6704	0.2490	—	—	—	—	—	—
H5-4e	−0.01980	0.7304	0.2400	—	—	—	—	—	—
Ca1-2a	0.0000	0.0000	0.0000	0.0000	0.0000	0.0000	0.0000	0.0000	0.0000

For hydrogen atoms, “—” stands for experimental values of coordinates.