CrystalMaker Guide: ICSD Data Files

These files are typically produced as a result of searching structural information from the Inorganic Crystal Structures Database.

The ICSD file format is flexible, and allows the inclusion of structural errors, Wyckoff site symbols, and oxidation states. A typical example is given below:-

COL ICSD Collection Code 8096 DATE Recorded Jan 1, 1980 NAME Silicon diphosphate - A IV FORM Si P2 O7 = O7 P2 Si TITL Refinement of the crystal structure of silicon diphosphate, Si P2 O7 AIV - a phase with six-coordinated silicon REF Acta Crystallographica B (24,1968-38,1982) ACBCA 35 (1979) 724-725 AUT Hesse K F CELL a=4.713(1) b=11.987(2) c=7.628(2) alpha=90.0 ·=91.2(0) Á=90.0 V=430.8 Z=4 SGR P 1 21/n 1 (14) - monoclinic CLAS 2/m (Hermann-Mauguin) - C2h (Schoenflies) PRS mP40 ANX AB2X7 PARM Atom__No OxStat Wyck --X-- --Y-- --Z-- -SOF- Si 1 4.000 4e 0.2195(4) 0.8505(2) 0.3474(3) P 1 5.000 4e 0.7991(4) 0.5182(2) 0.1962(2) P 2 5.000 4e 0.7203(4) 0.697(0) 0.4483(3) O 1 -2.000 4e 0.7073(10) 0.5725(4) 0.3743(6) O 2 -2.000 4e 0.0805(10) 0.4645(4) 0.2364(6) O 3 -2.000 4e 0.5788(10) 0.435(0) 0.1412(6) O 4 -2.000 4e 0.8349(10) 0.6109(4) 0.0651(6) O 5 -2.000 4e 0.6224(9) 0.6873(4) 0.6315(6) O 6 -2.000 4e 0.0215(10) 0.7364(4) 0.4303(6) O 7 -2.000 4e 0.5153(9) 0.7624(4) 0.3379(6) WYCK e10 ITF Si 1 B= 0.4800 ITF P 1 B= 0.3500 ITF P 2 B= 0.3400 ITF O 1 B= 0.4400 ITF O 2 B= 0.6000 ITF O 3 B= 0.4500 ITF O 4 B= 0.5700 ITF O 5 B= 0.3400 ITF O 6 B= 0.5300 RVAL 0.050

CrystalMaker ignores error information and temperature factors (e.g., the ITF values listed above). The essential crystallographic data are imported. (Note: CrystalMaker will use the spacegroup number, in preference to the symbol). Any titles, reference & author information are copied to the notebook window.

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