#F CrystalStructures.dat #UT Crystal structures: atoms coordinates in unit cell. #UIDL xfh #U3W Sheet_Struct #C This file has been created using CrystalStructures.pro on Thu Sep 19 17:26:49 1996 #UD #UD The crystal structures compiled in this file have #UD been created from the CrystalStructure file available #UD from M. Sanchez del Rio (srio@esrf). #UD #UD This file is an example of the use of the DABAX data #UD file structure for information other that atomic data. #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 #S 14 Si #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: ZincBlende #UO Structure: Cubic #UO "********************************************************************" #UO "* The ZincBlende structure is defined by atom A located at (0 0 0) *" #UO "* and atom B at (1/4 1/4 1/4) of the fcc lattice. Ex: Si(a=5.4309) *" #UO "* Ge(a=5.657) Diamond(a=3.56) GaAs GaP InAs InP InSb SiC... *" #UO "********************************************************************" 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 32 Ge #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: ZincBlende #UO Structure: Cubic #UO "********************************************************************" #UO "* The ZincBlende structure is defined by atom A located at (0 0 0) *" #UO "* and atom B at (1/4 1/4 1/4) of the fcc lattice. Ex: Si(a=5.4309) *" #UO "* Ge(a=5.657) Diamond(a=3.56) GaAs GaP InAs InP InSb SiC... *" #UO "********************************************************************" 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 #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: ZincBlende #UO Structure: Cubic #UO "********************************************************************" #UO "* The ZincBlende structure is defined by atom A located at (0 0 0) *" #UO "* and atom B at (1/4 1/4 1/4) of the fcc lattice. Ex: Si(a=5.4309) *" #UO "* Ge(a=5.657) Diamond(a=3.56) GaAs GaP InAs InP InSb SiC... *" #UO "********************************************************************" 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 #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: ZincBlende #UO Structure: Cubic #UO "********************************************************************" #UO "* The ZincBlende structure is defined by atom A located at (0 0 0) *" #UO "* and atom B at (1/4 1/4 1/4) of the fcc lattice. Ex: Si(a=5.4309) *" #UO "* Ge(a=5.657) Diamond(a=3.56) GaAs GaP InAs InP InSb SiC... *" #UO "********************************************************************" 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 31 GaP #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: ZincBlende #UO Structure: Cubic #UO "********************************************************************" #UO "* The ZincBlende structure is defined by atom A located at (0 0 0) *" #UO "* and atom B at (1/4 1/4 1/4) of the fcc lattice. Ex: Si(a=5.4309) *" #UO "* Ge(a=5.657) Diamond(a=3.56) GaAs GaP InAs InP InSb SiC... *" #UO "********************************************************************" 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 #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: ZincBlende #UO Structure: Cubic #UO "********************************************************************" #UO "* The ZincBlende structure is defined by atom A located at (0 0 0) *" #UO "* and atom B at (1/4 1/4 1/4) of the fcc lattice. Ex: Si(a=5.4309) *" #UO "* Ge(a=5.657) Diamond(a=3.56) GaAs GaP InAs InP InSb SiC... *" #UO "********************************************************************" 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 #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: ZincBlende #UO Structure: Cubic #UO "********************************************************************" #UO "* The ZincBlende structure is defined by atom A located at (0 0 0) *" #UO "* and atom B at (1/4 1/4 1/4) of the fcc lattice. Ex: Si(a=5.4309) *" #UO "* Ge(a=5.657) Diamond(a=3.56) GaAs GaP InAs InP InSb SiC... *" #UO "********************************************************************" 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 #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: ZincBlende #UO Structure: Cubic #UO "********************************************************************" #UO "* The ZincBlende structure is defined by atom A located at (0 0 0) *" #UO "* and atom B at (1/4 1/4 1/4) of the fcc lattice. Ex: Si(a=5.4309) *" #UO "* Ge(a=5.657) Diamond(a=3.56) GaAs GaP InAs InP InSb SiC... *" #UO "********************************************************************" 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 #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: ZincBlende #UO Structure: Cubic #UO "********************************************************************" #UO "* The ZincBlende structure is defined by atom A located at (0 0 0) *" #UO "* and atom B at (1/4 1/4 1/4) of the fcc lattice. Ex: Si(a=5.4309) *" #UO "* Ge(a=5.657) Diamond(a=3.56) GaAs GaP InAs InP InSb SiC... *" #UO "********************************************************************" 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 #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: RockSalt #UO Structure: Cubic #UO "********************************************************************" #UO "* The RockSalt structure is defined by atom A located at *" #UO "* (0 0 0) and atom B at (1/2 1/2 1/2) of the fcc lattice. *" #UO "* Examples: NaCl CsF LiF KCl... *" #UO "********************************************************************" 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 #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: RockSalt #UO Structure: Cubic #UO "********************************************************************" #UO "* The RockSalt structure is defined by atom A located at *" #UO "* (0 0 0) and atom B at (1/2 1/2 1/2) of the fcc lattice. *" #UO "* Examples: NaCl CsF LiF KCl... *" #UO "********************************************************************" 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 #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: RockSalt #UO Structure: Cubic #UO "********************************************************************" #UO "* The RockSalt structure is defined by atom A located at *" #UO "* (0 0 0) and atom B at (1/2 1/2 1/2) of the fcc lattice. *" #UO "* Examples: NaCl CsF LiF KCl... *" #UO "********************************************************************" 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 #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: RockSalt #UO Structure: Cubic #UO "********************************************************************" #UO "* The RockSalt structure is defined by atom A located at *" #UO "* (0 0 0) and atom B at (1/2 1/2 1/2) of the fcc lattice. *" #UO "* Examples: NaCl CsF LiF KCl... *" #UO "********************************************************************" 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 #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: CsCl #UO Structure: Cubic #UO "********************************************************************" #UO "* The CsCl structure is defined by an atom A located at *" #UO "* (0 0 0) and an atom B at (1/2 1/2 1/2) of the cubic lattice *" #UO "* If A = B then it is a bcc lattice *" #UO "********************************************************************" 55 1.0 0.0 0.0 0.0 17 1.0 0.5 0.5 0.5 #S 4 Be #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: "Hexagonal Closed-packed" #UO Structure: Hexagonal #UO "********************************************************************" #UO "* The Hexagonal Closed-packed structure is defined by an atom A *" #UO "* located at (1/3 2/3 1/4) and an atom B at (2/3 1/3 3/4) in the *" #UO "* prism cell. Example: Berilium (with a=2.287 c=3.583) *" #UO "********************************************************************" 4 1.0 0.333333 0.666667 0.25 4 1.0 0.666667 0.333333 0.75 #S 6 Graphite #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: "Graphite structure" #UO Structure: Hexagonal #UO "********************************************************************" #UO "* The graphite structure contains four atom in unit prism in *" #UO "* (0 0 0) (0 0 1/2) (1/3 2/3 0) and (2/3 1/3 1/2) *" #UO "* Example: Graphite (with C atoms and a=2.456 c=6.696) *" #UO "********************************************************************" 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 #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: PET #UO Structure: Tetragonal #UO "********************************************************************" #UO "* PET (Pentacrythritol) C5H12O4 *" #UO "* Unit cell a: 6.10 A c: 8.73 A *" #UO "* *" #UO "********************************************************************" 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 #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: Beryl #UO Structure: Hexagonal #UO "********************************************************************" #UO "* Al2 Be3 (SiO3)6 *" #UO "* Unit cell a: 9.088 A c: 9.1896 A *" #UO "* *" #UO "********************************************************************" 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 #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: KAP #UO Structure: Orthorhombic #UO "********************************************************************" #UO "* Acide Phatalate K (HOOC C6H4 COO) *" #UO "* (a=6.460 b=9.600 c=13.850) *" #UO "* *" #UO "********************************************************************" 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 #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: RbAP #UO Structure: Orthorhombic #UO "********************************************************************" #UO "* Acide Phatalate Rb (HOOC C6H4 COO) *" #UO "* (a=6.561 b=10.064 c=13.068) *" #UO "* *" #UO "********************************************************************" 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 #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: TlAP #UO Structure: Orthorhombic #UO "********************************************************************" #UO "* Acide Phatalate Tl (HOOC C6H4 COO) *" #UO "* (a=6.615 b=10.047 c=12.878) *" #UO "* *" #UO "********************************************************************" 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 #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: Muscovite #UO Structure: Monoclinic #UO "********************************************************************" #UO "* The muscovite or mica is composed by K Al Si O and H atoms in 10 *" #UO "* different sites making 13 independent element-sites. It belongs *" #UO "* to the monoclinic system with abc=5.189 8.995 20.097 beta=95.18 *" #UO "********************************************************************" 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 #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: AlphaQuartz #UO Structure: Hexagonal #UO "********************************************************************" #UO "* The AlphaQuartz (SiO2) structure has three molecules in a *" #UO "* hexagonal unit of dimensions a=4.91304 A c=5.40463 A *" #UO "* *" #UO "********************************************************************" 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 #L AtomicNumber Fraction X Y Z #UO Lattice: FCC #UO Structure: Cubic #UO "********************************************************************" #UO "* The FCC structure is defined by atom A located at (0 0 0) *" #UO "* and (.5,0,.5), (.5,.5,0) and (0,.5,.5) *" #UO "* Example: Ag, Al, Fe, Cu, Co, etc. *" #UO "********************************************************************" 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 #N 5 #L AtomicNumber Fraction X Y Z #UO Lattice: Trigonal #UO "********************************************************************" #UO "* LiNbO3 Ref:R.S. Weis and T.K. Gaylord, Appl. Phys. 191-203 (1985)*" #UO "* (coordinates calculated by Olivier Mathon (mathon@esrf.fr) *" #UO "* *" #UO "********************************************************************" 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