Table 1. DFT Optimized Ambient Pressure Structure of LP Na₃NiH₅ (Space Group: Pnma (62); a = 10.2566 Å, b = 7.3388 Å, and c = 5.5697 Å).

atom	site	x	y	z
Ni	4c	0.8848	0.25	0.7670
Na1	8d	0.1562	0.0179	0.8467
Na2	4c	0.0580	0.25	0.3793
H1	4c	–0.0076	0.25	–0.0381
H2	4c	0.8251	0.25	0.5118
H3	8d	0.0947	–0.0447	0.2632
H4	4c	0.7512	0.25	–0.0607