Table 2. Positional Parameters of Li_0.33(4)Nb₂Pd_0.74(1)S₅ Obtained from the Refinement of Synchrotron X-ray Diffraction and Neutron Diffraction^a.

Li0.33(4)Nb2Pd0.74(1)S5(Z= 4,RMM= 428.2(3) g mol–1)
Diffractometer	I11 (PXRD) [Echidna (PND)]
Wavelength/Å	0.824970(5) [1.622]
d-Space Range/Å	1.1–18.9 [2.1–9.3]
Temperature/K	300
Rwp	2.79 [3.26]
Rp	1.58 [2.54]
χ2	6.56 [1.39]
Crystal System	Monoclinic
Space Group	C2/m (No. 12)

a/Å	b/Å	c/Å	Volume/Å3	β/deg
12.3390(5)	3.2933(1)	15.3447(6)	598.03(4)	106.444(1)
[12.3428(12)]	[3.2914(2)]	[15.3390(15)]	[597.5(1)]	[106.489(7)]

Positional Parameters
Atom	x	y	z	Occupancy	Wyckoff Symbol	Uiso/Å2
Nb(1)	0.0737(2) [0.0779(6)]	0.5	0.1852(2) [0.1868(4)]	1	4i	0.0022(8) [0.0042(8)]
Nb(2)	0.1475(2) [0.1443(5)]	0	0.3768(2) [0.3777(4)]	1	4i	0.0019(7) [0.0042(8)]
Pd(1)	0	0	0	1	2a	0.0031(8) [0.0042(8)]
Pd(2)	0	0	0.5	0.485(3) [0.470(17)]	2c	0.0031(8) [0.0042(8)]
S(1)	0.3579(6) [0.3594(10)]	0	0.4949(5) [0.5031(9)]	1	4i	0.0011(7) [0.0086(16)]
S(2)	0.2517(6) [0.2506(14)]	0.5	0.3116(5) [0.3054(11)]	1	4i	0.0011(7) [0.0086(16)]
S(3)	0.1701(6) [0.1612(11)]	0	0.1140(5) [0.1155(9)]	1	4i	0.0011(7) [0.0086(16)]
S(4)	0.4165(6) [0.4214(13)]	0.5	0.1256(5) [0.1201(10)]	1	4i	0.0011(7) [0.0086(16)]
S(5)	0.4953(6) [0.4981(12)]	0	0.3075(5) [0.3155(9)]	1	4i	0.0011(7) [0.0086(16)]
Li	[0.208(5)]	0.5	[0.002(4)]	[0.33(4)]	4i	[0.0042(8)]

^aValues from neutron refinement are given in [].