#F Crystals.dat #UT Crystals: atoms coordinates in unit cell. Cell's dimensions #UIDL xfh #C File taken from XOP with kind permission from Manuel Sanchez del Rio. David Sagan 2011/09/27 #C Note: Added "#EOF" marker line at end of file for ease of parsing. #UD #UD The crystal structures are arranged using as a scan #UD identifier (#S) the atomic number of the heavier atom #UD present in the crystal. Several crystal are possible with #UD the same scan id, but they do not conflict. #UD #UD The following keyword contain other information: #UD #UCOMMENT comment #UD #UCELL a b c alpha beta gamma #UD The unit cell dimensions (A and deg) (*MANDATORY, IT MUST EXIST*) #UD #UTEMP temperature in Kelvin at which UCELL is given #UD #UREF reference #UD #USYSTEM : 7 crystal system, i.e., triclinic monoclinic orthorhombic #UD tetragonal rhombohedral(trigonal) #UD hexagonal cubic #UD #ULATTICE the lattice centering: #UD P: Primitive centering: lattice points on the cell corners only #UD I: Body centered: one additional lattice point at the center of the cell #UD F: Face centered: one additional lattice point at center of each #UD of the faces of the cell #UD A,B,C Centered on a single face (A, B or C centering): one #UD additional lattice point at the center of one of the #UD cell faces. #UD The 14 Bravais lattices are, then: #UD 1 triclinic (P) #UD 2 monoclinic (P,C) #UD 3 orthorhombic (P,C,I,F) #UD 2 tetragonal (P,I) #UD 1 rhombohedral (P) #UD 1 hexagonal (P) #UD 3 cubic (P,I,F) #UD #UD #USTRUCTURE Model for structure (e.g., diamond, fcc) #UD #UD Data columns: #UD 4 or 5: #UD AtomicNumber Fraction X Y Z Biso #UD The Biso one is optional #UD #UD #UD #S 14 Si #UCELL 5.43070 5.43070 5.43070 90.0000 90.0000 90.0000 #USYSTEM Cubic #ULATTICE F #USTRUCTURE ZincBlende #UREF R.W.G. Wyckoff, Crystal Structures, Interscience Publ. 1965, 1, p.26 #UTEMP 298.15 #UCOMMENT The ZincBlende structure is defined by atom A located at (0 0 0) #UCOMMENT and atom B at (1/4 1/4 1/4) of the fcc lattice. Ex: Si(a=5.4309) #UCOMMENT Ge(a=5.657) Diamond(a=3.56) GaAs GaP InAs InP InSb SiC... #N 5 #L AtomicNumber Fraction X Y Z 14 1.0 0.0 0.0 0.0 14 1.0 0.0 0.5 0.5 14 1.0 0.5 0.0 0.5 14 1.0 0.5 0.5 0.0 14 1.0 .25 .25 .25 14 1.0 .25 .75 .75 14 1.0 .75 .25 .75 14 1.0 .75 .75 .25 #S 14 Si_NIST #UCELL 5.4311946 5.4311946 5.4311946 90.0000 90.0000 90.0000 #USYSTEM Cubic #ULATTICE F #USTRUCTURE ZincBlende #UREF NIST Standard Reference Material 640c (Silicon Powder) #UTEMP 298.15 #UCOMMENT The ZincBlende structure is defined by atom A located at (0 0 0) #UCOMMENT and atom B at (1/4 1/4 1/4) of the fcc lattice. Ex: Si(a=5.4309) #UCOMMENT Ge(a=5.657) Diamond(a=3.56) GaAs GaP InAs InP InSb SiC... #N 5 #L AtomicNumber Fraction X Y Z 14 1.0 0.0 0.0 0.0 14 1.0 0.0 0.5 0.5 14 1.0 0.5 0.0 0.5 14 1.0 0.5 0.5 0.0 14 1.0 .25 .25 .25 14 1.0 .25 .75 .75 14 1.0 .75 .25 .75 14 1.0 .75 .75 .25 #S 14 Si2 #UCELL 5.43070 5.43070 5.43070 90.0000 90.0000 90.0000 #USYSTEM Cubic #ULATTICE F #USTRUCTURE ZincBlende #UREF R.W.G. Wyckoff, Crystal Structures, Interscience Publ. 1965, 1, p.26 #UTEMP 298.15 #UCOMMENT The ZincBlende structure is defined by atom A located at (0 0 0) #UCOMMENT and atom B at (1/4 1/4 1/4) of the fcc lattice. Ex: Si(a=5.4309) #UCOMMENT Ge(a=5.657) Diamond(a=3.56) GaAs GaP InAs InP InSb SiC... #N 5 #L AtomicNumber Fraction X Y Z 14 1.0 -0.125000 -0.125000 -0.125000 14 1.0 -0.125000 0.375000 0.375000 14 1.0 0.375000 -0.125000 0.375000 14 1.0 0.375000 0.375000 -0.125000 14 1.0 0.125000 0.125000 0.125000 14 1.0 0.125000 0.625000 0.625000 14 1.0 0.625000 0.125000 0.625000 14 1.0 0.625000 0.625000 0.125000 #S 32 Ge #UCELL 5.65735 5.65735 5.65735 90.0000 90.0000 90.0000 #USYSTEM Cubic #ULATTICE F #USTRUCTURE ZincBlende #UREF R.W.G. Wyckoff, Crystal Structures, Interscience Publ. 1965, 1, p.26 #UTEMP 293.15 #UCOMMENT The ZincBlende structure is defined by atom A located at (0 0 0) #UCOMMENT and atom B at (1/4 1/4 1/4) of the fcc lattice. Ex: Si(a=5.4309) #UCOMMENT Ge(a=5.657) Diamond(a=3.56) GaAs GaP InAs InP InSb SiC... #N 5 #L AtomicNumber Fraction X Y Z 32 1.0 0.0 0.0 0.0 32 1.0 0.0 0.5 0.5 32 1.0 0.5 0.0 0.5 32 1.0 0.5 0.5 0.0 32 1.0 .25 .25 .25 32 1.0 .25 .75 .75 32 1.0 .75 .25 .75 32 1.0 .75 .75 .25 #S 6 Diamond #UCELL 3.56679 3.56679 3.56679 90.0000 90.0000 90.0000 #USYSTEM Cubic #ULATTICE F #USTRUCTURE ZincBlende #UREF R.W.G. Wyckoff, Crystal Structures, Interscience Publ. 1965, 1, p.26 #UTEMP 293.15 #UCOMMENT The ZincBlende structure is defined by atom A located at (0 0 0) #UCOMMENT and atom B at (1/4 1/4 1/4) of the fcc lattice. Ex: Si(a=5.4309) #UCOMMENT Ge(a=5.657) Diamond(a=3.56) GaAs GaP InAs InP InSb SiC... #N 5 #L AtomicNumber Fraction X Y Z 6 1.0 0.0 0.0 0.0 6 1.0 0.0 0.5 0.5 6 1.0 0.5 0.0 0.5 6 1.0 0.5 0.5 0.0 6 1.0 .25 .25 .25 6 1.0 .25 .75 .75 6 1.0 .75 .25 .75 6 1.0 .75 .75 .25 #S 33 GaAs #UCELL 5.65370 5.65370 5.65370 90.0000 90.0000 90.0000 #USYSTEM Cubic #ULATTICE F #USTRUCTURE ZincBlende #UREF R.W.G. Wyckoff, Crystal Structures, Interscience Publ. 1965, 1, p.110 #UCOMMENT The ZincBlende structure is defined by atom A located at (0 0 0) #UCOMMENT and atom B at (1/4 1/4 1/4) of the fcc lattice. Ex: Si(a=5.4309) #UCOMMENT Ge(a=5.657) Diamond(a=3.56) GaAs GaP InAs InP InSb SiC... #N 5 #L AtomicNumber Fraction X Y Z 31 1.0 0.0 0.0 0.0 31 1.0 0.0 0.5 0.5 31 1.0 0.5 0.0 0.5 31 1.0 0.5 0.5 0.0 33 1.0 .25 .25 .25 33 1.0 .25 .75 .75 33 1.0 .75 .25 .75 33 1.0 .75 .75 .25 #S 33 GaSb #UCELL 6.09593 6.09593 6.09593 90.0000 90.0000 90.0000 #USYSTEM Cubic #ULATTICE F #USTRUCTURE ZincBlende #UREF http://www.ioffe.rssi.ru/SVA/NSM/Semicond/GaSb/basic.html #UCOMMENT The ZincBlende structure is defined by atom A located at (0 0 0) #UCOMMENT and atom B at (1/4 1/4 1/4) of the fcc lattice. Ex: Si(a=5.4309) #UCOMMENT Ge(a=5.657) Diamond(a=3.56) GaAs GaP InAs InP InSb SiC... #N 5 #L AtomicNumber Fraction X Y Z 31 1.0 0.0 0.0 0.0 31 1.0 0.0 0.5 0.5 31 1.0 0.5 0.0 0.5 31 1.0 0.5 0.5 0.0 51 1.0 .25 .25 .25 51 1.0 .25 .75 .75 51 1.0 .75 .25 .75 51 1.0 .75 .75 .25 #S 31 GaP #UCELL 5.45050 5.45050 5.45050 90.0000 90.0000 90.0000 #USYSTEM Cubic #ULATTICE F #USTRUCTURE ZincBlende #UREF R.W.G. Wyckoff, Crystal Structures, Interscience Publ. 1965, 1, p.110 #UCOMMENT The ZincBlende structure is defined by atom A located at (0 0 0) #UCOMMENT and atom B at (1/4 1/4 1/4) of the fcc lattice. Ex: Si(a=5.4309) #UCOMMENT Ge(a=5.657) Diamond(a=3.56) GaAs GaP InAs InP InSb SiC... #N 5 #L AtomicNumber Fraction X Y Z 31 1.0 0.0 0.0 0.0 31 1.0 0.0 0.5 0.5 31 1.0 0.5 0.0 0.5 31 1.0 0.5 0.5 0.0 15 1.0 .25 .25 .25 15 1.0 .25 .75 .75 15 1.0 .75 .25 .75 15 1.0 .75 .75 .25 #S 49 InAs #UCELL 6.03600 6.03600 6.03600 90.0000 90.0000 90.0000 #USYSTEM Cubic #ULATTICE F #USTRUCTURE ZincBlende #UREF R.W.G. Wyckoff, Crystal Structures, Interscience Publ. 1965, 1, p.110 #UCOMMENT The ZincBlende structure is defined by atom A located at (0 0 0) #UCOMMENT and atom B at (1/4 1/4 1/4) of the fcc lattice. Ex: Si(a=5.4309) #UCOMMENT Ge(a=5.657) Diamond(a=3.56) GaAs GaP InAs InP InSb SiC... #N 5 #L AtomicNumber Fraction X Y Z 49 1.0 0.0 0.0 0.0 49 1.0 0.0 0.5 0.5 49 1.0 0.5 0.0 0.5 49 1.0 0.5 0.5 0.0 33 1.0 .25 .25 .25 33 1.0 .25 .75 .75 33 1.0 .75 .25 .75 33 1.0 .75 .75 .25 #S 49 InP #UCELL 5.86870 5.86870 5.86870 90.0000 90.0000 90.0000 #USYSTEM Cubic #ULATTICE F #USTRUCTURE ZincBlende #UREF R.W.G. Wyckoff, Crystal Structures, Interscience Publ. 1965, 1, p.110 #UCOMMENT The ZincBlende structure is defined by atom A located at (0 0 0) #UCOMMENT and atom B at (1/4 1/4 1/4) of the fcc lattice. Ex: Si(a=5.4309) #UCOMMENT Ge(a=5.657) Diamond(a=3.56) GaAs GaP InAs InP InSb SiC... #N 5 #L AtomicNumber Fraction X Y Z 49 1.0 0.0 0.0 0.0 49 1.0 0.0 0.5 0.5 49 1.0 0.5 0.0 0.5 49 1.0 0.5 0.5 0.0 15 1.0 .25 .25 .25 15 1.0 .25 .75 .75 15 1.0 .75 .25 .75 15 1.0 .75 .75 .25 #S 51 InSb #UCELL 6.47820 6.47820 6.47820 90.0000 90.0000 90.0000 #USYSTEM Cubic #ULATTICE F #USTRUCTURE ZincBlende #UREF R.W.G. Wyckoff, Crystal Structures, Interscience Publ. 1965, 1, p.110 #UCOMMENT The ZincBlende structure is defined by atom A located at (0 0 0) #UCOMMENT and atom B at (1/4 1/4 1/4) of the fcc lattice. Ex: Si(a=5.4309) #UCOMMENT Ge(a=5.657) Diamond(a=3.56) GaAs GaP InAs InP InSb SiC... #N 5 #L AtomicNumber Fraction X Y Z 49 1.0 0.0 0.0 0.0 49 1.0 0.0 0.5 0.5 49 1.0 0.5 0.0 0.5 49 1.0 0.5 0.5 0.0 51 1.0 .25 .25 .25 51 1.0 .25 .75 .75 51 1.0 .75 .25 .75 51 1.0 .75 .75 .25 #S 14 SiC #UCELL 4.34800 4.34800 4.34800 90.0000 90.0000 90.0000 #USYSTEM Cubic #ULATTICE F #USTRUCTURE ZincBlende #UREF R.W.G. Wyckoff, Crystal Structures, Interscience Publ. 1965, 1 #UCOMMENT The ZincBlende structure is defined by atom A located at (0 0 0) #UCOMMENT and atom B at (1/4 1/4 1/4) of the fcc lattice. Ex: Si(a=5.4309) #UCOMMENT Ge(a=5.657) Diamond(a=3.56) GaAs GaP InAs InP InSb SiC... #N 5 #L AtomicNumber Fraction X Y Z 14 1.0 0.0 0.0 0.0 14 1.0 0.0 0.5 0.5 14 1.0 0.5 0.0 0.5 14 1.0 0.5 0.5 0.0 6 1.0 .25 .25 .25 6 1.0 .25 .75 .75 6 1.0 .75 .25 .75 6 1.0 .75 .75 .25 #S 17 NaCl #UCELL 5.63978 5.63978 5.63978 90.0000 90.0000 90.0000 #USYSTEM Cubic #ULATTICE F #USTRUCTURE NaCl #UREF R.W.G. Wyckoff, Crystal Structures, Interscience Publ. 1965, 1, p.88 #UTEMP 291.15 #UCOMMENT The RockSalt structure is defined by atom A located at #UCOMMENT (0 0 0) and atom B at (1/2 1/2 1/2) of the fcc lattice. #UCOMMENT Examples: NaCl CsF LiF KCl... #N 5 #L AtomicNumber Fraction X Y Z 11 1.0 0.0 0.0 0.0 11 1.0 0.0 0.5 0.5 11 1.0 0.5 0.0 0.5 11 1.0 0.5 0.5 0.0 17 1.0 0.5 0.5 0.5 17 1.0 0.5 0.0 0.0 17 1.0 0.0 0.5 0.0 17 1.0 0.0 0.0 0.5 #S 55 CsF #UCELL 6.00800 6.00800 6.00800 90.0000 90.0000 90.0000 #USYSTEM Cubic #ULATTICE F #USTRUCTURE NaCl #UREF R.W.G. Wyckoff, Crystal Structures, Interscience Publ. 1965, 1, p.84 #UCOMMENT The RockSalt structure is defined by atom A located at #UCOMMENT (0 0 0) and atom B at (1/2 1/2 1/2) of the fcc lattice. #UCOMMENT Examples: NaCl CsF LiF KCl... #N 5 #L AtomicNumber Fraction X Y Z 55 1.0 0.0 0.0 0.0 55 1.0 0.0 0.5 0.5 55 1.0 0.5 0.0 0.5 55 1.0 0.5 0.5 0.0 9 1.0 0.5 0.5 0.5 9 1.0 0.5 0.0 0.0 9 1.0 0.0 0.5 0.0 9 1.0 0.0 0.0 0.5 #S 9 LiF #UCELL 4.02630 4.02630 4.02630 90.0000 90.0000 90.0000 #USYSTEM Cubic #ULATTICE F #USTRUCTURE NaCl #UREF R.W.G. Wyckoff, Crystal Structures, Interscience Publ. 1965, 1, p.86 #UCOMMENT The RockSalt structure is defined by atom A located at #UCOMMENT (0 0 0) and atom B at (1/2 1/2 1/2) of the fcc lattice. #UCOMMENT Examples: NaCl CsF LiF KCl... #N 5 #L AtomicNumber Fraction X Y Z 3 1.0 0.0 0.0 0.0 3 1.0 0.0 0.5 0.5 3 1.0 0.5 0.0 0.5 3 1.0 0.5 0.5 0.0 9 1.0 0.5 0.5 0.5 9 1.0 0.5 0.0 0.0 9 1.0 0.0 0.5 0.0 9 1.0 0.0 0.0 0.5 #S 19 KCl #UCELL 6.29294 6.29294 6.29294 90.0000 90.0000 90.0000 #USYSTEM Cubic #ULATTICE F #USTRUCTURE NaCl #UREF R.W.G. Wyckoff, Crystal Structures, Interscience Publ. 1965, 1, p.86 #UTEMP 298.15 #UCOMMENT The RockSalt structure is defined by atom A located at #UCOMMENT (0 0 0) and atom B at (1/2 1/2 1/2) of the fcc lattice. #UCOMMENT Examples: NaCl CsF LiF KCl... #N 5 #L AtomicNumber Fraction X Y Z 19 1.0 0.0 0.0 0.0 19 1.0 0.0 0.5 0.5 19 1.0 0.5 0.0 0.5 19 1.0 0.5 0.5 0.0 17 1.0 0.5 0.5 0.5 17 1.0 0.5 0.0 0.0 17 1.0 0.0 0.5 0.0 17 1.0 0.0 0.0 0.5 #S 55 CsCl #UCELL 7.02000 7.02000 7.02000 90.0000 90.0000 90.0000 #USYSTEM Cubic #ULATTICE B #USTRUCTURE CsCl #UREF R.W.G. Wyckoff, Crystal Structures, Interscience Publ. 1965, 1, p.86 #UTEMP 723.15 #UCOMMENT The CsCl structure is defined by an atom A located at #UCOMMENT (0 0 0) and an atom B at (1/2 1/2 1/2) of the cubic lattice #UCOMMENT If A = B then it is a bcc lattice #N 5 #L AtomicNumber Fraction X Y Z 55 1.0 0.0 0.0 0.0 17 1.0 0.5 0.5 0.5 #S 4 Be #UCELL 2.28660 2.28660 3.58330 90.0000 90.0000 120.000 #USYSTEM Hexagonal #ULATTICE P #USTRUCTURE Berilium #UREF R.W.G. Wyckoff, Crystal Structures, Interscience Publ. 1965, 1 #UTEMP 295.15 #UCOMMENT The Hexagonal Closed-packed structure is defined by an atom A #UCOMMENT located at (1/3 2/3 1/4) and an atom B at (2/3 1/3 3/4) in the #UCOMMENT prism cell. Example: Berilium (with a=2.287 c=3.583) #N 5 #L AtomicNumber Fraction X Y Z 4 1.0 0.333333 0.666667 0.25 4 1.0 0.666667 0.333333 0.75 #S 6 Graphite #UCELL 2.45600 2.45600 6.69600 90.0000 90.0000 120.000 #USYSTEM Hexagonal #ULATTICE P #USTRUCTURE Graphite #UREF R.W.G. Wyckoff, Crystal Structures, Interscience Publ. 1965, 1, p.28 #UCOMMENT The graphite structure contains four atom in unit prism in #UCOMMENT (0 0 0) (0 0 1/2) (1/3 2/3 0) and (2/3 1/3 1/2) #UCOMMENT Example: Graphite (with C atoms and a=2.456 c=6.696) #N 5 #L AtomicNumber Fraction X Y Z 6 1.0 0.0 0.0 0.0 6 1.0 0.0 0.0 0.5 6 1.0 0.333333 0.666667 0.0 6 1.0 0.666667 0.333333 0.5 #S 8 PET #UCELL 6.10000 6.10000 8.73000 90.0000 90.0000 90.0000 #USYSTEM Tetragonal #UCOMMENT PET (Pentaerythritol) C(CH2OH)4 #UCOMMENT Unit cell a: 6.10 A c: 8.73 A #UCOMMENT See also: #UCOMMENT http://www.photonic.saint-gobain.com/Media/Documents/S0000000000000001020/%20XRay.pdf #N 5 #L AtomicNumber Fraction X Y Z 6 1.0 0 0 0 6 1.0 0.99 0.75 0.85 6 1.0 -0.99 -0.75 0.85 6 1.0 -0.75 0.99 -0.85 6 1.0 0.75 -0.99 -0.85 6 1.0 0.5 0.5 0.5 6 1.0 1.49 1.25 1.35 6 1.0 -0.49 -0.25 1.35 6 1.0 -0.25 1.49 -0.35 6 1.0 1.25 -0.49 -0.35 8 1.0 1.93 1.5 0.017 8 1.0 -1.93 -1.5 0.017 8 1.0 -1.5 1.93 -0.017 8 1.0 1.5 -1.93 -0.017 8 1.0 2.43 2 0.517 8 1.0 -1.43 -1 0.517 8 1.0 -1 2.43 0.483 8 1.0 2 -1.43 0.483 #S 14 Beryl #UCELL 9.08800 9.08800 9.18960 90.0000 90.0000 120.000 #USYSTEM Hexagonal #UCOMMENT Al2 Be3 (SiO3)6 #UCOMMENT Unit cell a: 9.088 A c: 9.1896 A #N 5 #L AtomicNumber Fraction X Y Z 13 1.0 .6667 .3333 .25 13 1.0 .3333 .6667 .25 13 1.0 .6667 .3333 .75 13 1.0 .3333 .6667 .75 4 1.0 .5 0.0 .25 4 1.0 0.0 .5 .25 4 1.0 .5 .5 .25 4 1.0 .5 0 .75 4 1.0 0 .5 .75 4 1.0 .5 .5 .75 14 1.0 .3875 .1159 0.0 14 1.0 -.3875 -.1159 0.0 14 1.0 .2716 .3875 0.0 14 1.0 -.2716 -.3875 0.0 14 1.0 .1159 -.2716 0.0 14 1.0 -.1159 .2716 0.0 14 1.0 .3875 .1159 0.5 14 1.0 -.3875 -.1159 0.5 14 1.0 .2716 .3875 0.5 14 1.0 -.2716 -.3875 0.5 14 1.0 .1159 -.2716 0.5 14 1.0 -.1159 .2716 0.5 8 1.0 .31 .2366 0.0 8 1.0 -.31 -.2366 0.0 8 1.0 .0734 .31 0.0 8 1.0 -.0734 -.31 0.0 8 1.0 0.2366 -.0734 0.0 8 1.0 -.2366 .0734 0.0 8 1.0 .31 .2366 0.5 8 1.0 -.31 -.2366 0.5 8 1.0 .0734 .31 0.5 8 1.0 -.0734 -.31 0.5 8 1.0 0.2366 -.0734 0.5 8 1.0 -.2366 .0734 0.5 8 1.0 .4988 .1455 .1453 8 1.0 -.4988 -.1455 .1453 8 1.0 .3533 .4988 .1453 8 1.0 -.3533 -.4988 .1453 8 1.0 -.1455 .3533 .1453 8 1.0 .1455 -.3533 .1453 8 1.0 .4988 .1455 .6453 8 1.0 -.4988 -.1455 .6453 8 1.0 .3533 .4988 .6453 8 1.0 -.3533 -.4988 .6453 8 1.0 -.1455 .3533 .6453 8 1.0 .1455 -.3533 .6453 8 1.0 .4988 .3533 .3547 8 1.0 .1455 .4988 .3547 8 1.0 -.3533 .1455 .3547 8 1.0 .3533 -.1455 .3547 8 1.0 -.4988 -.3533 .3547 8 1.0 -.1455 -.4988 .3547 8 1.0 .4988 .3533 .8547 8 1.0 .1455 .4988 .8547 8 1.0 -.3533 .1455 .8547 8 1.0 .3533 -.1455 .8547 8 1.0 -.4988 -.3533 .8547 8 1.0 -.1455 -.4988 .8547 #S 19 KAP #UCELL 6.46000 9.60000 13.8500 90.0000 90.0000 90.0000 #USYSTEM Orthorhombic #UCOMMENT KAP Acide Phatalate K (HOOC C6H4 COO) #UCOMMENT (a=6.460 b=9.600 c=13.850) #N 5 #L AtomicNumber Fraction X Y Z 19 1.0 0.25 0.09898 0.03878 19 1.0 0.75 -0.09898 -0.03878 19 1.0 0.25 0.59898 -0.03878 19 1.0 0.75 0.40102 0.03878 6 1.0 0.00561 -0.1778 0.21761 6 1.0 -0.23842 0.068887 0.15685 6 1.0 -0.02519 -0.05921 0.28937 6 1.0 0.06263 -0.06367 0.38466 6 1.0 0.03824 0.04731 0.4505 6 1.0 -0.0735 0.1628 0.42058 6 1.0 -0.15805 0.16928 0.32513 6 1.0 -0.13588 0.05799 0.25841 6 1.0 0.50561 0.1778 -0.21761 6 1.0 0.26158 -0.068887 -0.15685 6 1.0 0.47481 0.05921 -0.28937 6 1.0 0.56263 0.06367 -0.38466 6 1.0 0.53824 -0.04731 -0.4505 6 1.0 0.4265 -0.1628 -0.42058 6 1.0 0.34195 -0.16928 -0.32513 6 1.0 0.36412 -0.05799 -0.25841 6 1.0 0.00561 0.3222 -0.21761 6 1.0 -0.23842 0.568887 -0.15685 6 1.0 -0.02519 0.44079 -0.28937 6 1.0 0.06263 0.43633 -0.38466 6 1.0 0.03824 0.54731 -0.4505 6 1.0 -0.0735 0.6628 -0.42058 6 1.0 -0.15805 0.66928 -0.32513 6 1.0 -0.13588 0.55799 -0.25841 6 1.0 0.50561 0.6778 0.21761 6 1.0 0.26158 0.431113 0.15685 6 1.0 0.47481 0.55921 0.28937 6 1.0 0.56263 0.56367 0.38466 6 1.0 0.53824 0.45269 0.4505 6 1.0 0.4265 0.3372 0.42058 6 1.0 0.34195 0.33072 0.32513 6 1.0 0.36412 0.44201 0.25841 8 1.0 0.07871 -0.29831 0.26258 8 1.0 0.01748 -0.16109 0.12732 8 1.0 -0.15861 0.14522 0.09314 8 1.0 -0.40385 0.00006 0.14401 8 1.0 0.57871 0.29831 -0.26258 8 1.0 0.51748 0.16109 -0.12732 8 1.0 0.34139 -0.14522 -0.09314 8 1.0 0.09615 -0.00006 -0.14401 8 1.0 0.07871 0.20169 -0.26258 8 1.0 0.01748 0.33891 -0.12732 8 1.0 -0.15861 0.64522 -0.09314 8 1.0 -0.40385 0.50006 -0.14401 8 1.0 0.57871 0.79831 0.26258 8 1.0 0.51748 0.66109 0.12732 8 1.0 0.34139 0.35478 0.09314 8 1.0 0.09615 0.49994 0.14401 #S 37 RbAP #UCELL 6.56100 10.0640 13.0680 90.0000 90.0000 90.0000 #USYSTEM Orthorhombic #UCOMMENT RbAP Acide Phatalate Rb (HOOC C6H4 COO) #UCOMMENT (a=6.561 b=10.064 c=13.068) #N 5 #L AtomicNumber Fraction X Y Z 37 1.0 -0.25 0.1014 0.0459 37 1.0 0.25 -0.1014 -0.0459 37 1.0 -0.25 0.6014 -0.0459 37 1.0 0.25 0.3986 0.0459 6 1.0 0.127 0.051 0.267 6 1.0 0.009 -0.054 0.296 6 1.0 -0.088 -0.055 0.392 6 1.0 -0.07 0.053 0.453 6 1.0 0.048 0.164 0.425 6 1.0 0.136 0.161 0.332 6 1.0 0.239 0.06 0.168 6 1.0 -0.011 -0.176 0.226 6 1.0 0.627 -0.051 -0.267 6 1.0 0.509 0.054 -0.296 6 1.0 0.412 0.055 -0.392 6 1.0 0.43 -0.053 -0.453 6 1.0 0.548 -0.164 -0.425 6 1.0 0.636 -0.161 -0.332 6 1.0 0.739 -0.06 -0.168 6 1.0 0.489 0.176 -0.226 6 1.0 0.127 0.551 -0.267 6 1.0 0.009 0.446 -0.296 6 1.0 -0.088 0.445 -0.392 6 1.0 -0.07 0.553 -0.453 6 1.0 0.048 0.664 -0.425 6 1.0 0.136 0.661 -0.332 6 1.0 0.239 0.56 -0.168 6 1.0 -0.011 0.324 -0.226 6 1.0 0.627 0.449 0.267 6 1.0 0.509 0.554 0.296 6 1.0 0.412 0.555 0.392 6 1.0 0.43 0.447 0.453 6 1.0 0.548 0.336 0.425 6 1.0 0.636 0.339 0.332 6 1.0 0.739 0.44 0.168 6 1.0 0.489 0.676 0.226 8 1.0 0.184 0.133 0.1 8 1.0 0.397 -0.014 0.157 8 1.0 -0.013 -0.163 0.134 8 1.0 -0.039 -0.287 0.275 8 1.0 0.684 -0.133 -0.1 8 1.0 0.897 0.014 -0.157 8 1.0 0.487 0.163 -0.134 8 1.0 0.461 0.287 -0.275 8 1.0 0.184 0.633 -0.1 8 1.0 0.397 0.486 -0.157 8 1.0 -0.013 0.337 -0.134 8 1.0 -0.039 0.213 -0.275 8 1.0 0.684 0.367 0.1 8 1.0 0.897 0.514 0.157 8 1.0 0.487 0.663 0.134 8 1.0 0.461 0.787 0.275 #S 81 TlAP #UCELL 6.61500 10.0470 12.8780 90.0000 90.0000 90.0000 #USYSTEM Orthorhombic #UCOMMENT TlAP Acide Phatalate Tl (HOOC C6H4 COO) #UCOMMENT (a=6.615 b=10.047 c=12.878) #N 5 #L AtomicNumber Fraction X Y Z 81 1.0 0.25 -0.10277 -0.0476 81 1.0 0.75 0.10277 0.0476 81 1.0 0.25 0.39723 0.0476 81 1.0 0.75 0.60277 -0.0476 6 1.0 0.254 0.059 0.163 6 1.0 0.124 0.052 0.266 6 1.0 0.144 0.163 0.325 6 1.0 0.042 0.167 0.427 6 1.0 -0.072 0.056 0.456 6 1.0 -0.086 -0.058 0.392 6 1.0 0.014 -0.057 0.296 6 1.0 -0.02 -0.176 0.229 6 1.0 0.754 -0.059 -0.163 6 1.0 0.624 -0.052 -0.266 6 1.0 0.644 -0.163 -0.325 6 1.0 0.542 -0.167 -0.427 6 1.0 0.428 -0.056 -0.456 6 1.0 0.414 0.058 -0.392 6 1.0 0.514 0.057 -0.296 6 1.0 0.48 0.176 -0.229 6 1.0 0.254 0.559 -0.163 6 1.0 0.124 0.552 -0.266 6 1.0 0.144 0.663 -0.325 6 1.0 0.042 0.667 -0.427 6 1.0 -0.072 0.556 -0.456 6 1.0 -0.086 0.442 -0.392 6 1.0 0.014 0.443 -0.296 6 1.0 -0.02 0.324 -0.229 6 1.0 0.754 0.441 0.163 6 1.0 0.624 0.448 0.266 6 1.0 0.644 0.337 0.325 6 1.0 0.542 0.333 0.427 6 1.0 0.428 0.444 0.456 6 1.0 0.414 0.558 0.392 6 1.0 0.514 0.557 0.296 6 1.0 0.48 0.676 0.229 8 1.0 0.19 0.137 0.097 8 1.0 0.394 -0.02 0.159 8 1.0 -0.008 -0.164 0.132 8 1.0 -0.043 -0.288 0.275 8 1.0 0.69 -0.137 -0.097 8 1.0 0.894 0.02 -0.159 8 1.0 0.492 0.164 -0.132 8 1.0 0.457 0.288 -0.275 8 1.0 0.19 0.637 -0.097 8 1.0 0.394 0.48 -0.159 8 1.0 -0.008 0.336 -0.132 8 1.0 -0.043 0.212 -0.275 8 1.0 0.69 0.363 0.097 8 1.0 0.894 0.52 0.159 8 1.0 0.492 0.664 0.132 8 1.0 0.457 0.788 0.275 #S 19 Muscovite #UCELL 5.18900 8.99500 20.0970 90.0000 95.1800 90.0000 #USYSTEM Monoclinic #UREF R.W.G. Wyckoff, Crystal Structures, Interscience Publ. 1965, 4, p. 346 #UCOMMENT KAl2(AlSi3)O10(OH)2 #UCOMMENT The muscovite or mica is composed by K Al Si O and H atoms in 10 #UCOMMENT different sites making 13 independent element-sites. It belongs #UCOMMENT to the monoclinic system with abc=5.189 8.995 20.097 beta=95.18 #N 5 #L AtomicNumber Fraction X Y Z 19 1.00 0.0000 0.1016 0.2500 19 1.00 0.5000 0.6016 0.2500 19 1.00 -0.0000 -0.1016 -0.2500 19 1.00 -0.5000 -0.6016 -0.2500 13 1.00 0.2484 0.0871 0.0016 13 1.00 0.2484 -0.0871 0.5016 13 1.00 0.7484 0.5871 0.0016 13 1.00 0.7484 0.4129 0.5016 13 1.00 -0.2484 -0.0871 -0.0016 13 1.00 -0.2484 0.0871 -0.5016 13 1.00 -0.7484 -0.5871 -0.0016 13 1.00 -0.7484 -0.4129 -0.5016 14 0.75 0.4625 0.9242 0.1372 14 0.75 0.4625 -0.9242 0.6372 14 0.75 0.9625 1.4242 0.1372 14 0.75 0.9625 -0.4242 0.6372 14 0.75 -0.4625 -0.9242 -0.1372 14 0.75 -0.4625 0.9242 -0.6372 14 0.75 -0.9625 -1.4242 -0.1372 14 0.75 -0.9625 0.4242 -0.6372 13 0.25 0.4625 0.9242 0.1372 13 0.25 0.4625 -0.9242 0.6372 13 0.25 0.9625 1.4242 0.1372 13 0.25 0.9625 -0.4242 0.6372 13 0.25 -0.4625 -0.9242 -0.1372 13 0.25 -0.4625 0.9242 -0.6372 13 0.25 -0.9625 -1.4242 -0.1372 13 0.25 -0.9625 0.4242 -0.6372 14 0.75 0.4593 0.2550 0.1365 14 0.75 0.4593 -0.2550 0.6365 14 0.75 0.9593 0.7550 0.1365 14 0.75 0.9593 0.2450 0.6365 14 0.75 -0.4593 -0.2550 -0.1365 14 0.75 -0.4593 0.2550 -0.6365 14 0.75 -0.9593 -0.7550 -0.1365 14 0.75 -0.9593 -0.2450 -0.6365 13 0.25 0.4593 0.2550 0.1365 13 0.25 0.4593 -0.2550 0.6365 13 0.25 0.9593 0.7550 0.1365 13 0.25 0.9593 0.2450 0.6365 13 0.25 -0.4593 -0.2550 -0.1365 13 0.25 -0.4593 0.2550 -0.6365 13 0.25 -0.9593 -0.7550 -0.1365 13 0.25 -0.9593 -0.2450 -0.6365 8 1.00 0.2629 0.3713 0.1674 8 1.00 0.2629 -0.3713 0.6674 8 1.00 0.7629 0.8713 0.1674 8 1.00 0.7629 0.1287 0.6674 8 1.00 -0.2629 -0.3713 -0.1674 8 1.00 -0.2629 0.3713 -0.6674 8 1.00 -0.7629 -0.8713 -0.1674 8 1.00 -0.7629 -0.1287 -0.6674 8 1.00 0.2450 0.8020 0.1620 8 1.00 0.2450 -0.8020 0.6620 8 1.00 0.7450 1.3020 0.1620 8 1.00 0.7450 -0.3020 0.6620 8 1.00 -0.2450 -0.8020 -0.1620 8 1.00 -0.2450 0.8020 -0.6620 8 1.00 -0.7450 -1.3020 -0.1620 8 1.00 -0.7450 0.3020 -0.6620 8 1.00 0.4080 0.0960 0.1680 8 1.00 0.4080 -0.0960 0.6680 8 1.00 0.9080 0.5960 0.1680 8 1.00 0.9080 0.4040 0.6680 8 1.00 -0.4080 -0.0960 -0.1680 8 1.00 -0.4080 0.0960 -0.6680 8 1.00 -0.9080 -0.5960 -0.1680 8 1.00 -0.9080 -0.4040 -0.6680 8 1.00 0.4650 0.9450 0.0527 8 1.00 0.4650 -0.9450 0.5527 8 1.00 0.9650 1.4450 0.0527 8 1.00 0.9650 -0.4450 0.5527 8 1.00 -0.4650 -0.9450 -0.0527 8 1.00 -0.4650 0.9450 -0.5527 8 1.00 -0.9650 -1.4450 -0.0527 8 1.00 -0.9650 0.4450 -0.5527 8 1.00 0.4250 0.2600 0.0542 8 1.00 0.4250 -0.2600 0.5542 8 1.00 0.9250 0.7600 0.0542 8 1.00 0.9250 0.2400 0.5542 8 1.00 -0.4250 -0.2600 -0.0542 8 1.00 -0.4250 0.2600 -0.5542 8 1.00 -0.9250 -0.7600 -0.0542 8 1.00 -0.9250 -0.2400 -0.5542 8 1.00 0.4530 0.5580 0.0520 8 1.00 0.4530 -0.5580 0.5520 8 1.00 0.9530 1.0580 0.0520 8 1.00 0.9530 -0.0580 0.5520 8 1.00 -0.4530 -0.5580 -0.0520 8 1.00 -0.4530 0.5580 -0.5520 8 1.00 -0.9530 -1.0580 -0.0520 8 1.00 -0.9530 0.0580 -0.5520 1 1.00 0.4530 0.5580 0.0520 1 1.00 0.4530 -0.5580 0.5520 1 1.00 0.9530 1.0580 0.0520 1 1.00 0.9530 -0.0580 0.5520 1 1.00 -0.4530 -0.5580 -0.0520 1 1.00 -0.4530 0.5580 -0.5520 1 1.00 -0.9530 -1.0580 -0.0520 1 1.00 -0.9530 0.0580 -0.5520 #S 14 AlphaQuartz #UCELL 4.91304 4.91304 5.40463 90.0000 90.0000 120.000 #USYSTEM Hexagonal #UREF R.W.G. Wyckoff, Crystal Structures, Interscience Publ. 1965, 1 #UTEMP 298.15 #ULATTICE P #USTRUCTURE AlphaQuartz #UCOMMENT The AlphaQuartz (SiO2) structure has three molecules in a #UCOMMENT hexagonal unit of dimensions a=4.91304 A c=5.40463 A #N 5 #L AtomicNumber Fraction X Y Z 14 1.0 0.4697 0. 0. 14 1.0 -0.4697 -0.4697 0.3333333333 14 1.0 0. 0.4697 0.6666666666 8 1.0 0.4125 0.2662 0.1188 8 1.0 -0.1463 -0.4125 0.4521 8 1.0 -0.2662 0.1463 -0.2145 8 1.0 0.1463 -0.2662 -0.1188 8 1.0 -0.4125 -0.1463 0.2145 8 1.0 0.2662 0.4125 0.5479 #S 29 Copper #N 5 #UCELL 3.61496 3.61496 3.61496 90.0000 90.0000 90.0000 #USYSTEM Cubic #ULATTICE F #USTRUCTURE Copper #UREF R.W.G. Wyckoff, Crystal Structures, Interscience Publ. 1965, 1, p.10 #UTEMP 298.15 #UCOMMENT The FCC structure is defined by atom A located at (0 0 0) #UCOMMENT and (.5,0,.5), (.5,.5,0) and (0,.5,.5) #UCOMMENT Example: Ag, Al, Fe, Cu, Co, etc. #N 5 #L AtomicNumber Fraction X Y Z 29 1.0 0.0 0.0 0.0 29 1.0 0.0 0.5 0.5 29 1.0 0.5 0.0 0.5 29 1.0 0.5 0.5 0.0 #S 41 LiNbO3 #UCELL 5.148 5.148 13.863 90.0000 90.0000 120.0000 #USYSTEM Trigonal #ULATTICE R #UREF R.S. Weis and T.K. Gaylord, Appl. Phys. 191-203 (1985) #UCOMMENT LiNbO3 Ref:R.S. Weis and T.K. Gaylord, Appl. Phys. 191-203 (1985) #UCOMMENT (coordinates calculated by Olivier Mathon (mathon@esrf.fr) #N 5 #L AtomicNumber Fraction X Y Z 3 1.0 0 0 0.2829 3 1.0 0.3333 0.6667 0.9496 3 1.0 0.6667 0.3333 0.6162 3 1.0 0 0 0.7829 3 1.0 0.3333 0.6667 0.4496 3 1.0 0.6667 0.3333 0.1162 41 1.0 0 0 0 41 1.0 0.3333 0.6667 0.6667 41 1.0 0.6667 0.3333 0.3333 41 1.0 0 0 0.5 41 1.0 0.3333 0.6667 0.1667 41 1.0 0.6667 0.3333 0.8333 8 1.0 0.0492 0.3446 0.0647 8 1.0 0.3825 0.0113 0.7314 8 1.0 0.7159 0.6779 0.3980 8 1.0 0.6554 0.7046 0.0647 8 1.0 0.9887 0.3713 0.7314 8 1.0 0.3221 0.0379 0.3980 8 1.0 0.2954 0.9508 0.0647 8 1.0 0.6287 0.6175 0.7314 8 1.0 0.9621 0.2841 0.3980 8 1.0 0.6554 0.9508 0.5647 8 1.0 0.9887 0.6175 0.2314 8 1.0 0.3221 0.2841 0.8980 8 1.0 0.0492 0.7046 0.5647 8 1.0 0.3825 0.3713 0.2314 8 1.0 0.7159 0.0379 0.8980 8 1.0 0.2954 0.3446 0.5647 8 1.0 0.6287 0.0113 0.2314 8 1.0 0.9621 0.6779 0.8980 #S 78 Platinum #UCELL 3.9242 3.9242 3.9242 90.0000 90.0000 90.0000 #USYSTEM Cubic #ULATTICE F #USTRUCTURE Copper #UCOMMENT The FCC structure is defined by atom A located at (0 0 0) #UCOMMENT and (.5,0,.5), (.5,.5,0) and (0,.5,.5) #UCOMMENT Example: Ag, Al, Fe, Cu, Co, etc. #N 5 #L AtomicNumber Fraction X Y Z 78 1.0 0.0 0.0 0.0 78 1.0 0.0 0.5 0.5 78 1.0 0.5 0.0 0.5 78 1.0 0.5 0.5 0.0 #S 79 Gold #UCELL 4.0782 4.0782 4.0782 90.0000 90.0000 90.0000 #USYSTEM Cubic #ULATTICE F #USTRUCTURE Copper #UCOMMENT The FCC structure is defined by atom A located at (0 0 0) #UCOMMENT and (.5,0,.5), (.5,.5,0) and (0,.5,.5) #UCOMMENT Example: Ag, Al, Fe, Cu, Co, etc. #N 5 #L AtomicNumber Fraction X Y Z 79 1.0 0.0 0.0 0.0 79 1.0 0.0 0.5 0.5 79 1.0 0.5 0.0 0.5 79 1.0 0.5 0.5 0.0 #S 13 Sapphire #UCELL 4.7581322 4.7581322 12.9883093 90.0 90.0 120.0 #USYSTEM Hexagonal #ULATTICE P #UREF Yuri Shvyd ko X-ray Optics High Energy Resolution Applications, Springer p.337 #UTEMP 250.0 #UCOMMENT Sapphire, Alpha-Al2O3, rhombohedral lattice, space group R-3c (D3d,6) #N 5 #L AtomicNumber Fraction X Y Z 13 1.0 0.00000 0.00000 0.35220 13 1.0 0.00000 0.00000 0.14780 13 1.0 0.00000 0.00000 -0.35220 13 1.0 0.00000 0.00000 0.85220 13 1.0 0.66667 0.33333 0.68553 13 1.0 0.66667 0.33333 0.48113 13 1.0 0.66667 0.33333 -0.01887 13 1.0 0.66667 0.33333 1.18553 13 1.0 0.33333 0.66667 1.01887 13 1.0 0.33333 0.66667 0.81447 13 1.0 0.33333 0.66667 0.31447 13 1.0 0.33333 0.66667 1.51887 8 1.0 0.30627 0.00000 0.25000 8 1.0 0.00000 0.30627 0.25000 8 1.0 -0.30627 -0.30627 0.25000 8 1.0 -0.30627 0.00000 0.75000 8 1.0 0.00000 -0.30627 0.75000 8 1.0 0.30627 0.30627 0.75000 8 1.0 0.97294 0.33333 0.58333 8 1.0 0.66667 0.63961 0.58333 8 1.0 0.36039 0.02706 0.58333 8 1.0 0.36039 0.33333 1.08333 8 1.0 0.66667 0.02706 1.08333 8 1.0 0.97294 0.63961 1.08333 8 1.0 0.63961 0.66667 0.91667 8 1.0 0.33333 0.97294 0.91667 8 1.0 0.02706 0.36039 0.91667 8 1.0 0.02706 0.66667 1.41667 8 1.0 0.33333 0.36039 1.41667 8 1.0 0.63961 0.97294 1.41667 #S 57 LaB6 #UCELL 4.15271 4.15271 4.15271 90 90 90 #USYSTEM Cubic #UREF C.H. Booth et al. Phys. Rev. B 63, 224302 (2001) ICSD Code 94251 #UCOMMENT C.H. Booth et al. Phys. Rev. B 63, 224302 (2001) ICSD Code 94251 #N 5 #L AtomicNumber Fraction X Y Z 57 0.9840 0.0000 0.0000 0.0000 5 1.0000 0.1993 0.5000 0.5000 5 1.0000 0.8007 0.5000 0.5000 5 1.0000 0.5000 0.1993 0.5000 5 1.0000 0.5000 0.5000 0.1993 5 1.0000 0.5000 0.8007 0.5000 5 1.0000 0.5000 0.5000 0.8007 #S 57 LaB6_NIST #UCELL 4.1569162 4.1569162 4.1569162 90 90 90 #USYSTEM Cubic #UREF NIST Standard Reference Material 660a (Lanthanum Hexaboride Powder) #UCOMMENT C.H. Booth et al. Phys. Rev. B 63, 224302 (2001) ICSD Code 94251 #N 5 #L AtomicNumber Fraction X Y Z 57 0.9840 0.0000 0.0000 0.0000 5 1.0000 0.1993 0.5000 0.5000 5 1.0000 0.8007 0.5000 0.5000 5 1.0000 0.5000 0.1993 0.5000 5 1.0000 0.5000 0.5000 0.1993 5 1.0000 0.5000 0.8007 0.5000 5 1.0000 0.5000 0.5000 0.8007 #S 19 KTP #UCELL 12.8146 10.6165 6.4042 90 90 90 #USYSTEM Orthorhombic #UREF Tordjman et al. Zeitschrift fuer Kristallographie, (1974) 103-115 #UCOMMENT Tordjman et al. (1974) #UCOMMENT Data calculated with data from http://icsd.ill.fr/icsd/index.html #N 5 #L AtomicNumber Fraction X Y Z 22 1.0000 0.37291 0.0000 0.50011 22 1.0000 0.12709 0.50000 0.00011122 22 1.0000 0.62709 0.50000 0.49989 22 1.0000 0.87291 0.0000 0.99989 22 1.0000 0.24671 0.25145 0.26915 22 1.0000 0.25329 0.75145 0.76915 22 1.0000 0.75329 0.75145 0.73085 22 1.0000 0.74671 0.25145 0.23085 15 1.0000 0.49801 0.26078 0.33639 15 1.0000 0.0019900 0.76078 0.83639 15 1.0000 0.50199 0.76078 0.66361 15 1.0000 0.99801 0.26078 0.16361 15 1.0000 0.18081 0.51310 0.50197 15 1.0000 0.31919 0.013101 0.0019720 15 1.0000 0.81919 0.013101 0.49803 15 1.0000 0.68081 0.51310 0.99803 19 1.0000 0.37801 0.31201 0.78042 19 1.0000 0.12199 0.81201 0.28042 19 1.0000 0.62199 0.81201 0.21958 19 1.0000 0.87801 0.31201 0.71958 19 1.0000 0.10528 0.066902 0.69892 19 1.0000 0.39472 0.56690 0.19892 19 1.0000 0.89472 0.56690 0.30108 19 1.0000 0.60528 0.066902 0.80108 8 1.0000 0.48623 0.15043 0.48656 8 1.0000 0.013770 0.65043 0.98656 8 1.0000 0.51377 0.65043 0.51344 8 1.0000 0.98623 0.15043 0.013440 8 1.0000 0.51003 0.38363 0.46507 8 1.0000 0.98997 0.88363 0.96507 8 1.0000 0.48997 0.88363 0.53493 8 1.0000 0.010030 0.38363 0.034930 8 1.0000 0.39993 0.28004 0.19896 8 1.0000 0.10007 0.78004 0.69896 8 1.0000 0.60007 0.78004 0.80104 8 1.0000 0.89993 0.28004 0.30104 8 1.0000 0.59373 0.24224 0.19256 8 1.0000 0.90627 0.74224 0.69256 8 1.0000 0.40627 0.74224 0.80744 8 1.0000 0.093730 0.24224 0.30744 8 1.0000 0.22473 0.64473 0.96664 8 1.0000 0.27527 0.14473 0.46664 8 1.0000 0.77527 0.14473 0.033360 8 1.0000 0.72473 0.64473 0.53336 8 1.0000 0.22383 0.39074 0.040560 8 1.0000 0.27617 0.89074 0.54056 8 1.0000 0.77617 0.89074 0.95944 8 1.0000 0.72383 0.39074 0.45944 8 1.0000 0.11203 0.54214 0.31055 8 1.0000 0.38797 0.042140 0.81055 8 1.0000 0.88797 0.042140 0.68945 8 1.0000 0.61203 0.54214 0.18945 8 1.0000 0.11113 0.48784 0.69185 8 1.0000 0.38887 0.98784 0.19185 8 1.0000 0.88887 0.98784 0.30815 8 1.0000 0.61113 0.48784 0.80815 8 1.0000 0.25263 0.62854 0.53967 8 1.0000 0.24737 0.12854 0.039670 8 1.0000 0.74737 0.12854 0.46033 8 1.0000 0.75263 0.62854 0.96033 8 1.0000 0.25303 0.39953 0.46056 8 1.0000 0.24697 0.89953 0.96056 8 1.0000 0.74697 0.89953 0.53944 8 1.0000 0.75303 0.39953 0.039440 #S 13 AlphaAlumina #UCELL 4.758846 4.758846 12.99306 90 90 120 #USYSTEM Trigonal #UREF P. Ballirano, R. Caminiti J Appl Crystall (2001) 34, 757-762 #UCOMMENT Data calculated with xop/xpowder #UCOMMENT Al2 O3 - [Corundum] Dialuminium trioxide - alpha #N 5 #L AtomicNumber Fraction X Y Z 13 1.0000 0.0000 0.0000 0.35242 13 1.0000 0.0000 0.0000 0.14758 13 1.0000 -0.0000 -0.0000 0.64758 13 1.0000 -0.0000 -0.0000 0.85242 13 1.0000 0.66667 0.33333 0.68575 13 1.0000 0.66667 0.33333 0.48091 13 1.0000 0.66667 0.33333 0.98091 13 1.0000 0.66667 0.33333 0.18575 13 1.0000 0.33333 0.66667 0.019085 13 1.0000 0.33333 0.66667 0.81425 13 1.0000 0.33333 0.66667 0.31425 13 1.0000 0.33333 0.66667 0.51909 8 1.0000 0.30634 0.0000 0.25000 8 1.0000 -0.0000 0.30634 0.25000 8 1.0000 0.69366 0.69366 0.25000 8 1.0000 0.69366 -0.0000 0.75000 8 1.0000 0.0000 0.69366 0.75000 8 1.0000 0.30634 0.30634 0.75000 8 1.0000 0.97301 0.33333 0.58333 8 1.0000 0.66667 0.63967 0.58333 8 1.0000 0.36033 0.026993 0.58333 8 1.0000 0.36033 0.33333 0.083333 8 1.0000 0.66667 0.026993 0.083333 8 1.0000 0.97301 0.63967 0.083333 8 1.0000 0.63967 0.66667 0.91667 8 1.0000 0.33333 0.97301 0.91667 8 1.0000 0.026993 0.36033 0.91667 8 1.0000 0.026993 0.66667 0.41667 8 1.0000 0.33333 0.36033 0.41667 8 1.0000 0.63967 0.97301 0.41667 #S 13 Aluminum #UCELL 4.04958 4.04958 4.04958 90.0000 90.0000 90.0000 #USYSTEM Cubic #ULATTICE F #USTRUCTURE Copper #UCOMMENT The FCC structure is defined by atom A located at (0 0 0) #UCOMMENT and (.5,0,.5), (.5,.5,0) and (0,.5,.5) #UCOMMENT Example: Ag, Al, Fe, Cu, Co, etc. #UREF R.W.G. Wyckoff, Crystal Structures, Interscience Publ. 1963, 1, p.10 #UTEMP 298.15 #N 5 #L AtomicNumber Fraction X Y Z 13 1.0 0.0 0.0 0.0 13 1.0 0.0 0.5 0.5 13 1.0 0.5 0.0 0.5 13 1.0 0.5 0.5 0.0 #S 26 Iron #UCELL 3.5910 3.5910 3.5910 90.0000 90.0000 90.0000 #USYSTEM Cubic #ULATTICE F #USTRUCTURE Copper #UCOMMENT The FCC structure is defined by atom A located at (0 0 0) #UCOMMENT and (.5,0,.5), (.5,.5,0) and (0,.5,.5) #UCOMMENT Example: Ag, Al, Fe, Cu, Co, etc. #UREF R.W.G. Wyckoff, Crystal Structures, Interscience Publ. 1963, 1, p.10 #UTEMP 295.15 #N 5 #L AtomicNumber Fraction X Y Z 26 1.0 0.0 0.0 0.0 26 1.0 0.0 0.5 0.5 26 1.0 0.5 0.0 0.5 26 1.0 0.5 0.5 0.0 #S 22 Titanium #UCELL 2.950 2.950 4.686 90.0000 90.0000 120.000 #USYSTEM Hexagonal #ULATTICE P #USTRUCTURE Berilium #UREF R.W.G. Wyckoff, Crystal Structures, Interscience Publ. 1963, vol 1, 11 #UTEMP 298.15 #UCOMMENT The Hexagonal Closed-packed structure is defined by an atom A #UCOMMENT located at (1/3 2/3 1/4) and an atom B at (2/3 1/3 3/4) in the #UCOMMENT prism cell. Example: Berilium (with a=2.287 c=3.583) #N 5 #L AtomicNumber Fraction X Y Z 22 1.0 0.333333 0.666667 0.25 22 1.0 0.666667 0.333333 0.75 #EOF