File: Crystals.dat

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#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