Skip to main content

View full-text article in PMC

. 2021 Jan 1;8(Pt 1):76–86. doi: 10.1107/S2052252520015079

Table 2. Final atomic coordinates, occupancies, and atomic displacement parameters (Å²) for fibre_T and fibre_C.

	fibre_T					fibre_C
Atom	x/a	y/b	z/c	B	Site partition	x/a	y/b	z/c	B	Site partition
M(1)	0.0000	0.08535 (7)	0.5000	0.0120 (5)	0.763 (13) Fe²⁺	0.0000	0.08522 (7)	0.5000	0.0105 (5)	0.744 (13) Fe²⁺
					0.237 (13) Mg					0.256 (13) Mg
M(2)	0.0000	0.17889 (8)	0.0000	0.0105 (5)	0.615 (12) Fe²⁺	0.0000	0.17901 (8)	0.0000	0.0091 (5)	0.600 (13) Fe²⁺
					0.385 (13) Mg					0.400 (13) Mg
M(3)	0.0000	0.0000	0.0000	0.0135 (6)	0.827 (18) Fe³⁺	0.0000	0.0000	0.0000	0.0117 (6)	0.785 (19) Fe³⁺
					0.173 (19) Al³⁺					0.215 (19) Al³⁺
M(4)	0.0000	0.25861 (7)	0.5000	0.0141 (4)	0.908 (19) Fe²⁺	0.0000	0.25857 (7)	0.5000	0.0128 (4)	0.914 (19) Fe²⁺
					0.092 (19) Ca					0.086 (19) Ca²⁺
T(1)	0.28717 (16)	0.08369 (8)	0.2703 (3)	0.0091 (4)		0.28718 (17)	0.08369 (8)	0.2701 (3)	0.0081 (4)
T(2)	0.29771 (16)	0.16760 (8)	0.7762 (3)	0.0095 (4)		0.29777 (17)	0.16759 (8)	0.7760 (3)	0.0085 (4)
O(1)	0.1144 (4)	0.0878 (2)	0.2077 (7)	0.0118 (8)		0.1149 (4)	0.0878 (2)	0.2083 (8)	0.0112 (8)
O(2)	0.1247 (4)	0.1727 (2)	0.7136 (7)	0.0124 (8)		0.1251 (4)	0.1725 (2)	0.7137 (8)	0.0121 (8)
O(3)–OH	0.1100 (7)	0.0000	0.7073 (11)	0.0165 (12)	0.96 (3) O	0.1098 (8)	0.0000	0.7072 (12)	0.0172 (13)	1 O
					0.04 (3) F
H3	0.213 (13)	0.0000	0.72 (2)	0.020	0.96 (3)	0.203 (14)	0.0000	0.77 (2)	0.021
O(4)	0.3814 (4)	0.2436 (2)	0.7696 (7)	0.0143 (8)		0.3815 (5)	0.2436 (2)	0.7696 (8)	0.0130 (8)
O(5)	0.3500 (4)	0.1286 (2)	0.0553 (7)	0.0134 (8)		0.3499 (4)	0.1285 (2)	0.0553 (8)	0.0119 (8)
O(6)	0.3504 (4)	0.1202 (2)	0.5494 (7)	0.0150 (8)		0.3503 (5)	0.1204 (2)	0.5488 (8)	0.0140 (9)
O(7)	0.3411 (6)	0.0000	0.2746 (11)	0.0155 (11)		0.3405 (6)	0.0000	0.2742 (12)	0.0142 (12)