COL ICSD Collection Code 75506 DATE Recorded Apr 22, 1996 NAME Carbon FORM C70 = C70 TITL Low-temperature structure of solid C70 REF Chemical Physics Letters CHPLB 223 (1994) 323-328 AUT van Smaalen S, Petricek˙V, de Boer˙J˙L, Dusek˙M, Verheijen˙M˙A, Meijer˙G CELL a=10.016 b=17.349 c=18.530 à=90.0 á=90.0 ç=90.0 V=3219.9 Z=4 SGR P b n m (62) - orthorhombic CLAS mmm (Hermann-Mauguin) - D2h (Schoenflies) PRS oP280 PARM Atom__No OxStat Wyck ---X--- ---Y--- ---Z--- -SOF- C 1 0.000 4c 0.16762 0.09432 1/4 0.880(3) C 2 0.000 4c 0.50638-0.04351 1/4 0.880(3) C 3 0.000 4c 0.83812 0.0999 1/4 0.880(3) C 4 0.000 4c 0.70439 0.32638 1/4 0.880(3) C 5 0.000 4c 0.28999 0.32293 1/4 0.880(3) C 6 0.000 4c 0.19387 0.25963 1/4 0.880(3) C 7 0.000 4c 0.24219 0.02198 1/4 0.880(3) C 8 0.000 4c 0.64859-0.02492 1/4 0.880(3) C 9 0.000 4c 0.85144 0.18373 1/4 0.880(3) C 10 0.000 4c 0.57041 0.35959 1/4 0.880(3) C 11 0.000 8d 0.38001 1/6 0.4622 0.880(3) C 12 0.000 8d 0.45324 0.09538 0.4622 0.880(3) C 13 0.000 8d 0.59289 0.11364 0.4622 0.880(3) C 14 0.000 8d 0.60596 0.19597 0.4622 0.880(3) C 15 0.000 8d 0.4744 0.22858 0.4622 0.880(3) C 16 0.000 8d 0.2641 0.17256 0.4227 0.880(3) C 17 0.000 8d 0.40731 0.03363 0.4227 0.880(3) C 18 0.000 8d 0.68042 0.06934 0.4227 0.880(3) C 19 0.000 8d 0.70599 0.23034 0.4227 0.880(3) C 20 0.000 8d 0.44869 0.29413 0.4227 0.880(3) C 21 0.000 8d 0.21674 0.1082 0.3806 0.880(3) C 22 0.000 8d 0.4987 -0.01225 0.3806 0.880(3) C 23 0.000 8d 0.78425 0.10534 0.3806 0.880(3) C 24 0.000 8d 0.67877 0.29848 0.3806 0.880(3) C 25 0.000 8d 0.32803 0.30024 0.3806 0.880(3) C 26 0.000 8d 0.23781 0.24082 0.3806 0.880(3) C 27 0.000 8d 0.28674 0.04029 0.3806 0.880(3) C 28 0.000 8d 0.63219 0.00519 0.3806 0.880(3) C 29 0.000 8d 0.79675 0.18403 0.3806 0.880(3) C 30 0.000 8d 0.55301 0.32966 0.3806 0.880(3) C 31 0.000 8d 0.15996 0.13781 0.3147 0.880(3) C 32 0.000 8d 0.43238-0.03427 0.3147 0.880(3) C 33 0.000 8d 0.80004 0.06212 0.3147 0.880(3) C 34 0.000 8d 0.75485 0.29379 0.3147 0.880(3) C 35 0.000 8d 0.35926 0.34057 0.3147 0.880(3) C 36 0.000 8d 0.17265 0.21767 0.3147 0.880(3) C 37 0.000 8d 0.30475-0.00263 0.3147 0.880(3) C 38 0.000 8d 0.70847 0.00181 0.3147 0.880(3) C 39 0.000 8d 0.82589 0.22488 0.3147 0.880(3) C 40 0.000 8d 0.49474 0.35828 0.3147 0.880(3) C 41 0.000 8d 34 Atoms not located in Unit Cell WYCK d31 c10 ITF C 1 U=0.014 ITF C 2 U=0.014 ITF C 3 U=0.014 ITF C 4 U=0.014 ITF C 5 U=0.014 ITF C 6 U=0.014 ITF C 7 U=0.014 ITF C 8 U=0.014 ITF C 9 U=0.014 ITF C 10 U=0.014 ITF C 11 U=0.014 ITF C 12 U=0.014 ITF C 13 U=0.014 ITF C 14 U=0.014 ITF C 15 U=0.014 ITF C 16 U=0.014 ITF C 17 U=0.014 ITF C 18 U=0.014 ITF C 19 U=0.014 ITF C 20 U=0.014 ITF C 21 U=0.014 ITF C 22 U=0.014 ITF C 23 U=0.014 ITF C 24 U=0.014 ITF C 25 U=0.014 ITF C 26 U=0.014 ITF C 27 U=0.014 ITF C 28 U=0.014 ITF C 29 U=0.014 ITF C 30 U=0.014 ITF C 31 U=0.014 ITF C 32 U=0.014 ITF C 33 U=0.014 ITF C 34 U=0.014 ITF C 35 U=0.014 ITF C 36 U=0.014 ITF C 37 U=0.014 ITF C 38 U=0.014 ITF C 39 U=0.014 ITF C 40 U=0.014 ITF C 41 U=0.014 REM TEM 220 REM TWI (twinned crystal) REM F The refinement indicated nearly equal volumes for the three domains. An additional independent C70 cage, SOF=0.12, was included in the refinement at (1/2 1/2 1/4) to account for stacking faults in the hcp array; data omitted from entry. RVAL 0.096 TEST The coordinates given in the paper contain an error. The values in the database have been corrected. (Code 75)