Wyckoff position	Position [x, y, z]	B eq (Å2)
Ta2NiSe5 (400 K and 0 GPa)
Ta	8f	[0.5, 0.221158 (6), 0.110222 (4)]	0.92 (1)
Ni	4c	[1, 0.20096 (3), 0.25]	1.05 (1)
Se(1)	8f	[0.5, 0.32679 (2), 0.25]	0.97 (1)
Se(2)	8f	[0, 0.354170 (15), 0.049338 (11)]	0.87 (1)
Se(3)	4c	[1, 0.080461 (15), 0.137726 (13)]	1.01 (1)
Ta2NiSe5 (300 K and 2.16 GPa)
Ta	8f	[0.5, 0.22193 (28), 0.10988 (4)]	0.56 (2)
Ni	4c	[1, 0.20113 (127), 0.25]	0.61 (6)
Se(1)	8f	[0.5, 0.33106 (103), 0.25]	0.60 (5)
Se (2)	8f	[0, 0.35873 (76), 0.04875 (11)]	0.52 (3)
Se(3)	4c	[1, 0.07625 (79), 0.13832 (11)]	0.71 (4)
Ta2NiSe5 (200 K and 4.22 GPa)
Ta	4e	[0.25, 0.4822 (6), 0.11304 (5)]	0.45 (2)
Ni	2b	[0.75, 0.471 (3), 0.25]	0.36 (6)
Se(1)	4e	[0.25, 0.2550 (17), 0.47 (3)]	0.47 (3)
Se(2)	4e	[0.75, 0.1770 (16), 0.14863 (12)]	0.52 (4)
Se(3)	2a	[0.75, 0.262 (2), 0.75]	0.51 (4)
Ta2NiSe5 (50 K and 4.22 GPa)
Ta	4g	[0.7558 (5), 0.5182 (6), 0.8868 (1)]	0.27(4)
Ni	2f	[0.25, 0.5325 (28), 0.75]	0.22 (9)
Se(1)	4g	[0.2442 (15), 0.2566 (22), 0.9633(1)]	0.32 (5)
Se(2)	4g	[0.2465 (17), 0.8181 (21), 0.8515(1)]	0.36 (5)
Se(3)	2f	[0.75, 0.2594 (34), 0.75]	0.35 (6)