“Atom # OX SITE x y z SOF H C 1 +2 4 a -.042 -.042 -.042 1. 0 O 1 -2 4 a 0.067 0.067 0.067 1. 0 ”
还是用
Atom # OX SITE x y z SOF C 1 +2 4 a .29200 .29200 .29200 1. O 1 -2 4 a .18300 .18300 .18300 1.
ICSD原始数据：*data for ICSD #26962 Coll Code 26962 Rec Date 1986/09/24 Mod Date 2007/08/01 Chem Name Carbon Oxide - Lt Structured C O Sum C1 O1 ANX AX D(calc) 1.04 Title Struktur und Leuchtfaehigkeit von festem Kohlenoxyd. Author(s) Vegard, L. Reference Zeitschrift fuer Physik (1930), 61, 185-190 Phase Transition (1992), 38, 127-220 Unit Cell 5.63 5.63 5.63 90. 90. 90. Vol 178.45 Z 4 Space Group P 21 3 SG Number 198 Cryst Sys cubic Pearson cP8 Wyckoff a2 Red Cell P 5.63 5.63 5.63 90 90 90 178.454 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Stable below 62 K (2nd ref., Tomaszewski), above 62 K P63/mmc AE: isolated C-O-molecules (C-O=1.06) Isopointal to Fe Si-type; SB: B21-type The structure has been assigned a PDF number (calculated powder diffraction data): 01-074-1229 The structure has been assigned a PDF number (experimental powder diffraction data): 46-1039 Standard deviation missing in cell constants Structure type prototype : CO Temperature in Kelvin: 20 Structure type : CO X-ray diffraction (powder) No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H C 1 +2 4 a -.042 -.042 -.042 1. 0 O 1 -2 4 a 0.067 0.067 0.067 1. 0 Std. Notes Transformation Method: Tidy TRANS 1/4-y,1/4-x,1/4-z Std. Cell 5.6300 5.6300 5.6300 90 90 90 178.45 Std. Vol. 178.45 Std. Z 4 Std. SG P213 Std. Atom Atom # OX SITE x y z SOF C 1 +2 4 a .29200 .29200 .29200 1. O 1 -2 4 a .18300 .18300 .18300 1. *end for ICSD #26962
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