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Crystals_xrayserver.dat
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#F Crystals_xrayserver.dat
#UT Crystals_xrayserver: Crystal structures with atomic coordinates in unit cell and cell dimensions
#UIDL xfh
#UD
#UD This file contains the list of crystals available Sergey Stepanov's X-Ray Server
#UD https://x-server.gmca.aps.anl.gov/
#UD S. Stepanov, "X-ray server: an online resource for simulations of X-ray diffraction and scattering".
#UD In: "Advances in Computational Methods for X-ray and Neutron Optics", Ed. M.Sanches del Rio; Proceedings SPIE, v.5536, p.16-26, (2004).
#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
#UD
#UD Data columns:
#UD AtomicNumber Fraction X Y Z Biso
#UD
#UD
#UD This file has been created with the python code that can be found at:
#UD https://github.com/91902078/yb66/tree/main/yb66/stepanov
#UD
#S 15 ADP
#UCELL 7.53 7.53 7.542 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=ADP
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; ADP = Ammonium Dihydrogen Phosphate (NH4H2PO4)
#UCOMMENT ; Space group: #122, I-42d, Density: 1.80 g/cm3 (Wikipedia)
#UCOMMENT ;--------------------------------------------------------------------------
#UCOMMENT ; Source: http://rruff.geo.arizona.edu/AMS
#UCOMMENT ; A.A.Khan, W.H.Baur "Refinement of the crystal structures of ammonium
#UCOMMENT ; dihydrogen phosphate and ammonium dihydrogen arsenate",
#UCOMMENT ; Acta Crystallographica B29 (1973) 2721-2726
#UCOMMENT ;
#UCOMMENT ; Database_code_amcsd 0009493
#UCOMMENT ; 7.4997 7.4997 7.5494 90 90 90 I-42d
#UCOMMENT ; atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
#UCOMMENT ; P 0 0 0 .0055 .0055 .0084 0 0 0
#UCOMMENT ; N 0 0 .5 .0110 .0110 .0088 0 0 0
#UCOMMENT ; O .0843 .1466 .1151 .0075 .0083 .0118 .0013 -.0022 -.0037
#UCOMMENT ; H(n) -.002 .089 .563 2.8
#UCOMMENT ; H(o) .25 .150 .125 .5 5
#UCOMMENT ; Submitted by Elisa Buffagni, CNR
#UCOMMENT ;--------------------------------------------------------------------------
#N 5
#L AtomicNumber Fraction X Y Z
15 1 0.0000 0.0000 0.0000
15 1 0.5000 0.0000 0.7500
15 1 0.5000 0.5000 0.5000
15 1 0.0000 0.5000 0.2500
7 1 0.0000 0.0000 0.5000
7 1 0.5000 0.0000 0.2500
7 1 0.5000 0.5000 0.0000
7 1 0.0000 0.5000 0.7500
8 1 0.0843 0.1466 0.1151
8 1 0.9157 0.8534 0.1151
8 1 0.1466 0.9157 0.8849
8 1 0.8534 0.0843 0.8849
8 1 0.4157 0.1466 0.6349
8 1 0.5843 0.8534 0.6349
8 1 0.3534 0.9157 0.8651
8 1 0.6466 0.0843 0.8651
8 1 0.5843 0.6466 0.6151
8 1 0.4157 0.3534 0.6151
8 1 0.6466 0.4157 0.3849
8 1 0.3534 0.5843 0.3849
8 1 0.9157 0.6466 0.1349
8 1 0.0843 0.3534 0.1349
8 1 0.8534 0.4157 0.3651
8 1 0.1466 0.5843 0.3651
1 1 0.9980 0.0890 0.5630
1 1 0.0020 0.9110 0.5630
1 1 0.0890 0.0020 0.4370
1 1 0.9110 0.9980 0.4370
1 1 0.5020 0.0890 0.1870
1 1 0.4980 0.9110 0.1870
1 1 0.4110 0.0020 0.3130
1 1 0.5890 0.9980 0.3130
1 1 0.4980 0.5890 0.0630
1 1 0.5020 0.4110 0.0630
1 1 0.5890 0.5020 0.9370
1 1 0.4110 0.4980 0.9370
1 1 0.0020 0.5890 0.6870
1 1 0.9980 0.4110 0.6870
1 1 0.9110 0.5020 0.8130
1 1 0.0890 0.4980 0.8130
1 0.5 0.2500 0.1500 0.1250
1 0.5 0.7500 0.8500 0.1250
1 0.5 0.1500 0.7500 0.8750
1 0.5 0.8500 0.2500 0.8750
1 0.5 0.2500 0.1500 0.6250
1 0.5 0.7500 0.8500 0.6250
1 0.5 0.3500 0.7500 0.8750
1 0.5 0.6500 0.2500 0.8750
1 0.5 0.7500 0.6500 0.6250
1 0.5 0.2500 0.3500 0.6250
1 0.5 0.6500 0.2500 0.3750
1 0.5 0.3500 0.7500 0.3750
1 0.5 0.7500 0.6500 0.1250
1 0.5 0.2500 0.3500 0.1250
1 0.5 0.8500 0.2500 0.3750
1 0.5 0.1500 0.7500 0.3750
#S 13 AlAs
#UCELL 5.6618 5.6618 5.6618 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=AlAs
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; AlAs -- structure type: ZincBlende, Space Group F-43m, No.216
#UCOMMENT ; ----
#N 5
#L AtomicNumber Fraction X Y Z
13 1 0.00, 0.00, 0.00
13 1 0.00, 0.50, 0.50
13 1 0.50, 0.00, 0.50
13 1 0.50, 0.50, 0.00
33 1 0.25, 0.25, 0.25
33 1 0.25, 0.75, 0.75
33 1 0.75, 0.25, 0.75
33 1 0.75, 0.75, 0.25
#S 13 AlFe3
#UCELL 5.8 5.8 5.8 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=AlFe3
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; AlFe3 - symmetry: F m -3 m , space group #225, Z=4
#UCOMMENT ; -------------------------------------------------------
#UCOMMENT ; DO_3 crystal structure
#UCOMMENT ; Data from http://cimesg1.epfl.ch/CIOLS/crystal1.pl
#UCOMMENT ; Added by myself when searching for Fe3Si.
#UCOMMENT ; The structure has 3 types of nodes:
#UCOMMENT ; Al, 0, 0, 0
#UCOMMENT ; Fe1, 1/2, 1/2, 1/2
#UCOMMENT ; Fe2, 1/4, 1/4, 1/4
#UCOMMENT ; -- the rest of the coordinates are produced by the space group symmetry.
#UCOMMENT ; -----------
#N 5
#L AtomicNumber Fraction X Y Z
13 1 0.0, 0.0, 0.0
13 1 0.0, 0.5, 0.5
13 1 0.5, 0.0, 0.5
13 1 0.5, 0.5, 0.0
26 1 0.5, 0.5, 0.5
26 1 0.0, 0.0, 0.5
26 1 0.0, 0.5, 0.0
26 1 0.5, 0.0, 0.0
26 1 0.25, 0.25, 0.25
26 1 0.25, 0.25, 0.75
26 1 0.25, 0.75, 0.25
26 1 0.25, 0.75, 0.75
26 1 0.75, 0.25, 0.25
26 1 0.75, 0.25, 0.75
26 1 0.75, 0.75, 0.25
26 1 0.75, 0.75, 0.75
#S 13 AlN
#UCELL 3.11 3.11 4.98 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=AlN
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; AlN - Hexagonal: P63mc (186)
#UCOMMENT ; The atomic coordinates data are identical to those in GaN
#UCOMMENT ; The lattice parameters are taken from:
#UCOMMENT ; http://nina.ecse.rpi.edu/shur/nitride.htm
#UCOMMENT ; See also:
#UCOMMENT ; M. E. Levinshtein, S. L. Rumyantsev, and M. S. Shur, Editors,
#UCOMMENT ; John Wiley and Sons, 2001
#UCOMMENT ; "Properties of Advanced Semiconductor Materials: GaN, AlN, InN, BN, and SiGe".
#UCOMMENT ;
#UCOMMENT ; This is a Wurzite-type structure, i.e. a hexagonal analog of the
#UCOMMENT ; Zinc Blende lattice -- see:
#UCOMMENT ; http://cst-www.nrl.navy.mil/lattice/struk/b4.html
#UCOMMENT ; http://www.ioffe.rssi.ru/SVA/NSM/Semicond/GaN/basic.html
#UCOMMENT ; http://www.semiconductors.co.uk/nitrides.htm#GaN
#UCOMMENT ;
#UCOMMENT ; All the coordinates for each atom are leading and the symmetry group
#UCOMMENT ; transforms them into themselves.
#UCOMMENT ;
#UCOMMENT ; Density = 3.23 g/cm^3
#UCOMMENT ;----------------------------
#N 5
#L AtomicNumber Fraction X Y Z
13 1 0.33333333, 0.66666667, 0.00000000
13 1 0.66666667, 0.33333333, 0.50000000
7 1 0.33333333, 0.66666667, 0.37480000
7 1 0.66666667, 0.33333333, 0.87480000
#S 13 AlP
#UCELL 5.458 5.458 5.458 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=AlP
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; AlP -- structure type: ZincBlende, Space Group F-43m, No.216
#UCOMMENT ; ----
#N 5
#L AtomicNumber Fraction X Y Z
13 1 0.00, 0.00, 0.00
13 1 0.00, 0.50, 0.50
13 1 0.50, 0.00, 0.50
13 1 0.50, 0.50, 0.00
15 1 0.25, 0.25, 0.25
15 1 0.25, 0.75, 0.75
15 1 0.75, 0.25, 0.75
15 1 0.75, 0.75, 0.25
#S 26 alpha-Fe
#UCELL 2.8664 2.8664 2.8664 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=alpha-Fe
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; alpha-Fe bcc crystal structure type: I m - 3 m, space group #229
#UCOMMENT ; Source:
#UCOMMENT ; Submitted by Pranaba Kishor Muduli, Paul-Drude-Institut
#UCOMMENT ; rho=7.874
#UCOMMENT ; -----------
#N 5
#L AtomicNumber Fraction X Y Z
26 1 0.0, 0.0, 0.0
26 1 0.5, 0.5, 0.5
#S 13 AlSb
#UCELL 6.1355 6.1355 6.1355 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=AlSb
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; AlSb -- structure type: ZincBlende, Space Group F-43m, No.216
#UCOMMENT ; ----
#N 5
#L AtomicNumber Fraction X Y Z
13 1 0.00, 0.00, 0.00
13 1 0.00, 0.50, 0.50
13 1 0.50, 0.00, 0.50
13 1 0.50, 0.50, 0.00
51 1 0.25, 0.25, 0.25
51 1 0.25, 0.75, 0.75
51 1 0.75, 0.25, 0.75
51 1 0.75, 0.75, 0.25
#S 13 Aluminium
#UCELL 4.0494 4.0494 4.0494 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Aluminium
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; Aluminium
#UCOMMENT ; #225 Fm-3m
#UCOMMENT ; PDF Entry # 00-004-0787
#UCOMMENT ; Swanson, Tatge., Natl. Bur. Stand. (U.S.), Circ. 539 I, 11 (1953)
#UCOMMENT ; Submitted by Bernd Jenichen 5/2013
#UCOMMENT ; See also: http://en.wikipedia.org/wiki/Aluminium
#UCOMMENT ; -----------------------------------------------------------------
#N 5
#L AtomicNumber Fraction X Y Z
13 1 0., 0., 0.
13 1 0.5, 0.5, 0.
13 1 0.5, 0., 0.5
13 1 0., 0.5, 0.5
#S 56 BaTiO3
#UCELL 4.031 4.031 4.031 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=BaTiO3
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; BaTiO3 - symmetry: Pm3m (No 221), (z=1), rho=5.915
#UCOMMENT ; - data by Jose Santiso, Institute of Material Science of Barcelona
#UCOMMENT ; Poisson ratio may be incorrect
#UCOMMENT ;-------------------------------------
#N 5
#L AtomicNumber Fraction X Y Z
56 1 0., 0., 0.
22 1 0.5, 0.5, 0.5
8 1 0., 0.5, 0.5
8 1 0.5, 0., 0.5
8 1 0.5, 0.5, 0.
#S 13 Beril
#UCELL 9.088 9.088 9.1896 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Beril
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; Beryl [Al2 Be3 (SiO3)6] -- a hexagonal structure (DABAX data).
#UCOMMENT ; ----------------------
#N 5
#L AtomicNumber Fraction X Y Z
13 1 0.6667, 0.3333, 0.25
13 1 0.3333, 0.6667, 0.25
13 1 0.6667, 0.3333, 0.75
13 1 0.3333, 0.6667, 0.75
4 1 0.5, 0.0, 0.25
4 1 0.0, 0.5, 0.25
4 1 0.5, 0.5, 0.25
4 1 0.5, 0.0, 0.75
4 1 0.0, 0.5, 0.75
4 1 0.5, 0.5, 0.75
14 1 0.3875, 0.1159, 0.0
14 1 -0.3875, -0.1159, 0.0
14 1 0.2716, 0.3875 , 0.0
14 1 -0.2716, -0.3875, 0.0
14 1 0.1159, -0.2716, 0.0
14 1 -0.1159, 0.2716, 0.0
14 1 0.3875, 0.1159, 0.5
14 1 -0.3875, -0.1159, 0.5
14 1 0.2716, 0.3875, 0.5
14 1 -0.2716, -0.3875, 0.5
14 1 0.1159, -0.2716, 0.5
14 1 -0.1159, 0.2716, 0.5
8 1 0.3100, 0.2366, 0.0
8 1 -0.3100, -0.2366, 0.0
8 1 0.0734, 0.3100, 0.0
8 1 -0.0734, -0.3100, 0.0
8 1 0.2366, -0.0734, 0.0
8 1 -0.2366, 0.0734, 0.0
8 1 0.3100, 0.2366, 0.5
8 1 -0.3100, -0.2366, 0.5
8 1 0.0734, 0.3100, 0.5
8 1 -0.0734, -0.3100, 0.5
8 1 0.2366, -0.0734, 0.5
8 1 -0.2366, 0.0734, 0.5
8 1 0.4988, 0.1455, 0.1453
8 1 -0.4988, -0.1455, 0.1453
8 1 0.3533, 0.4988, 0.1453
8 1 -0.3533, -0.4988, 0.1453
8 1 -0.1455, 0.3533, 0.1453
8 1 0.1455, -0.3533, 0.1453
8 1 0.4988, 0.1455, 0.6453
8 1 -0.4988, -0.1455, 0.6453
8 1 0.3533, 0.4988, 0.6453
8 1 -0.3533, -0.4988, 0.6453
8 1 -0.1455, 0.3533, 0.6453
8 1 0.1455, -0.3533, 0.6453
8 1 0.4988, 0.3533, 0.3547
8 1 0.1455, 0.4988, 0.3547
8 1 -0.3533, 0.1455, 0.3547
8 1 0.3533, -0.1455, 0.3547
8 1 -0.4988, -0.3533, 0.3547
8 1 -0.1455, -0.4988, 0.3547
8 1 0.4988, 0.3533, 0.8547
8 1 0.1455, 0.4988, 0.8547
8 1 -0.3533, 0.1455, 0.8547
8 1 0.3533, -0.1455, 0.8547
8 1 -0.4988, -0.3533, 0.8547
8 1 -0.1455, -0.4988, 0.8547
#S 4 Beryllium
#UCELL 2.287 2.287 3.583 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Beryllium
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; Beryllium:
#UCOMMENT ; a hexagonal Closed-packed structure (data from DABAX server)
#UCOMMENT ; The structure is defined by an atom A located at (1/3 2/3 1/4)
#UCOMMENT ; and an atom B at (2/3 1/3 3/4) in the prism cell.
#UCOMMENT ;------------------------------------
#N 5
#L AtomicNumber Fraction X Y Z
4 1 0.333333, 0.666667, 0.25
4 1 0.666667, 0.333333, 0.75
#S 83 Bismuth-fcc
#UCELL 6.572 6.572 6.572 87.57 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Bismuth-fcc
#UCOMMENT ;
#UCOMMENT ; ---------------
#N 5
#L AtomicNumber Fraction X Y Z
83 1 0.000, 0.000, 0.000
83 1 0.000, 0.500, 0.500
83 1 0.000, 0.968, 0.968
83 1 0.468, 0.468, 0.468
83 1 0.500, 0.000, 0.500
83 1 0.500, 0.500, 0.000
83 1 0.968, 0.000, 0.968
83 1 0.968, 0.968, 0.000
#S 83 Bismuth-primitive
#UCELL 4.746 4.746 4.746 57.27 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Bismuth-primitive
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; Bi crystal - due to Christian Blome, University of Duisburg-Essen
#UCOMMENT ; (these two descriptions correspond to the same crystal, but the
#UCOMMENT ; cell orientation is different).
#UCOMMENT ; It would be helpful to check the atomic positions with the space
#UCOMMENT ; group generator. Does anyone know what is the space groups for
#UCOMMENT ; this crystal?
#UCOMMENT ; ---------------
#N 5
#L AtomicNumber Fraction X Y Z
83 1 0.000, 0.000, 0.000
83 1 0.468, 0.468, 0.468
#S 15 Black_Phosphorus
#UCELL 3.3161 10.478 4.3763 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Black_Phosphorus
#UCOMMENT ; Resulted material density=10.800g/cm3 deviates from declared=10.210g/cm3 by 6%;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; HfO2 - symmetry: amourphous, density = 9.68 g/cm3
#UCOMMENT ; Submitted by Orb Acton, University of Washington
#UCOMMENT ; -----------
#UCOMMENT ;#HfO2
#UCOMMENT ; 0, 8, 9.68
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; Black Phosphorus
#UCOMMENT ; Source:
#UCOMMENT ; Allan Brown & Stig Rundqvist "Refinement of the crystal structure of black phosphorus",
#UCOMMENT ; Acta Cryst. (1965), 19, 684.
#UCOMMENT ; -------------------------------------------------------------------------
#UCOMMENT ; Symmetry group=064 Cmca, Density=2.69g/cm3, Z=8
#UCOMMENT ; Syngony=Orthorhombic (5)
#UCOMMENT ; Submitted by Eric Nilsson
#UCOMMENT ; IP=194.47.254.217 (host=maxiv-pc-465.maxiv.lu.se)
#UCOMMENT ; -------------------------------------------------------------------------
#N 5
#L AtomicNumber Fraction X Y Z
15 1 0.0000, 0.1017, 0.0806
15 1 0.0000, 0.3983, 0.5806
15 1 0.0000, 0.8983, 0.9194
15 1 0.0000, 0.6017, 0.4194
15 1 0.5000, 0.6017, 0.0806
15 1 0.5000, 0.8983, 0.5806
15 1 0.5000, 0.3983, 0.9194
15 1 0.5000, 0.1017, 0.4194
#S 6 C8H5KO4
#UCELL 9.6017 13.3049 6.4665 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=C8H5KO4
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; C8H5KO4
#UCOMMENT ; Source:
#UCOMMENT ; https://scripts.iucr.org/cgi-bin/paper?S1600576721007366
#UCOMMENT ; Symmetry group=029 Pca21, Density=1.6395g/cm3, Z=4
#UCOMMENT ; Syngony=Orthorhombic (5)
#UCOMMENT ; Submitted by Eduard Ibragimov
#UCOMMENT ; IP=83.149.241.254 (host=..crys.ras.ru)
#UCOMMENT ; -------------------------------------------------------------------------
#N 5
#L AtomicNumber Fraction X Y Z
6 1 0.0472, 0.9502, 0.5977
6 1 0.0580, 0.7586, 0.7703
6 1 0.0591, 0.2107, 0.1589
6 1 0.0630, 0.1154, 0.0722
6 1 0.0686, 0.6572, 0.8736
6 1 0.1627, 0.9202, 0.7084
6 1 0.1686, 0.8251, 0.7921
6 1 0.1775, 0.2823, 0.1288
6 1 0.3225, 0.2823, 0.6288
6 1 0.3314, 0.8251, 0.2921
6 1 0.3373, 0.9202, 0.2084
6 1 0.4314, 0.6572, 0.3736
6 1 0.4370, 0.1154, 0.5722
6 1 0.4409, 0.2107, 0.6589
6 1 0.4420, 0.7586, 0.2703
6 1 0.4528, 0.9502, 0.0977
6 1 0.5472, 0.0498, 0.5977
6 1 0.5580, 0.2414, 0.7703
6 1 0.5591, 0.7893, 0.1589
6 1 0.5630, 0.8846, 0.0722
6 1 0.5686, 0.3428, 0.8736
6 1 0.6627, 0.0798, 0.7084
6 1 0.6686, 0.1749, 0.7921
6 1 0.6775, 0.7177, 0.1288
6 1 0.8225, 0.7177, 0.6288
6 1 0.8314, 0.1749, 0.2921
6 1 0.8373, 0.0798, 0.2084
6 1 0.9314, 0.3428, 0.3736
6 1 0.9370, 0.8846, 0.5722
6 1 0.9409, 0.7893, 0.6589
6 1 0.9420, 0.2414, 0.2703
6 1 0.9528, 0.0498, 0.0977
1 1 0.7484, 0.1966, 0.8630
1 1 0.5412, 0.9839, 0.5440
1 1 0.1250, 0.2771, 0.5950
1 1 0.7388, 0.0356, 0.7220
1 1 0.3557, 0.0992, 0.5030
1 1 0.2516, 0.8034, 0.3630
1 1 0.7516, 0.1966, 0.3630
1 1 0.2484, 0.8034, 0.8630
1 1 0.4588, 0.0161, 0.0440
1 1 0.9588, 0.9839, 0.0440
1 1 0.0412, 0.0161, 0.5440
1 1 0.8750, 0.7229, 0.0950
1 1 0.3750, 0.2771, 0.0950
1 1 0.6250, 0.7229, 0.5950
1 1 0.2612, 0.9644, 0.2220
1 1 0.7612, 0.0356, 0.2220
1 1 0.2388, 0.9644, 0.7220
1 1 0.6443, 0.9008, 0.0030
1 1 0.1443, 0.0992, 0.0030
1 1 0.8557, 0.9008, 0.5030
19 1 0.4015, 0.5389, 0.8853
19 1 0.5985, 0.4611, 0.3853
19 1 0.0985, 0.5389, 0.3853
19 1 0.9015, 0.4611, 0.8853
8 1 0.3387, 0.3728, 0.6170
8 1 0.2018, 0.2370, 0.6152
8 1 0.6449, 0.4069, 0.7932
8 1 0.4999, 0.3561, 0.0384
8 1 0.6613, 0.6272, 0.1170
8 1 0.1613, 0.3728, 0.1170
8 1 0.8387, 0.6272, 0.6170
8 1 0.7982, 0.7630, 0.1152
8 1 0.2982, 0.2370, 0.1152
8 1 0.7018, 0.7630, 0.6152
8 1 0.3551, 0.5931, 0.2932
8 1 0.8551, 0.4069, 0.2932
8 1 0.1449, 0.5931, 0.7932
8 1 0.5001, 0.6439, 0.5384
8 1 0.0000, 0.3561, 0.5384
8 1 0.0000, 0.6439, 0.0384
#S 6 C9H10N2
#UCELL 6.325 7.917 17.026 90 90.95 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=C9H10N2
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; C9H10N2 organic crystal structure
#UCOMMENT ; Data are due to Dr. Markus Braun, LMU Munchen
#UCOMMENT ; and Dr.Peter Gilch, LMU Munchen
#UCOMMENT ; Structure data was taken from Heine et al, Acta Cryst. B 50, 363-373, 1994
#UCOMMENT ; The space group is #14 P121/c1 (P21/c), monoclinic, Z=4.
#UCOMMENT ; ATTENTION: H-atoms positions are not known from sthe tructure data
#UCOMMENT ; and therefore are SKIPPED here!
#N 5
#L AtomicNumber Fraction X Y Z
6 1 0.1289, 0.0793, 0.7837
6 1 0.1289, 0.4207, 0.2837
6 1 0.1672, 0.2191, 0.5740
6 1 0.1970, 0.1584, 0.7148
6 1 0.1970, 0.3416, 0.2148
6 1 0.2467, 0.0857, 0.8519
6 1 0.2467, 0.4143, 0.3519
6 1 0.3890, 0.2451, 0.7191
6 1 0.4366, 0.1728, 0.8556
6 1 0.5052, 0.2515, 0.7876
6 1 0.5622, 0.1795, 0.9259
6 1 0.7533, 0.5857, 0.6481
6 1 0.7533, 0.9143, 0.1481
6 1 0.8030, 0.6584, 0.7852
6 1 0.8030, 0.8416, 0.2852
6 1 0.8711, 0.5793, 0.7163
6 1 0.8711, 0.9207, 0.2163
6 1 0.8957, 0.0484, 0.6388 ;-0.10430, 0.04840, 0.63880
6 1 0.1043, 0.5484, 0.8612 ; 0.1043, 0.5484, 0.8612
6 1 0.1043, 0.9516, 0.3612 ; 0.1043, 0.9516, 0.3612
6 1 0.1672, 0.2809, 0.0740
6 1 0.3890, 0.2549, 0.2191
6 1 0.4366, 0.3272, 0.3556
6 1 0.4378, 0.6795, 0.5741
6 1 0.4378, 0.8205, 0.0741
6 1 0.4948, 0.7485, 0.2124
6 1 0.4948, 0.7515, 0.7124
6 1 0.5052, 0.2485, 0.2876
6 1 0.5622, 0.3205, 0.4259
6 1 0.5634, 0.6728, 0.6444
6 1 0.5634, 0.8272, 0.1444
6 1 0.6110, 0.7451, 0.7809
6 1 0.6110, 0.7549, 0.2809
6 1 0.8328, 0.7191, 0.9260
6 1 0.8328, 0.7809, 0.4260
6 1 0.8957, 0.4516, 0.1388 ;-0.1043, 0.4516, 0.1388
7 1 0.0812, 0.1528, 0.6455
7 1 0.0812, 0.3472, 0.1455
7 1 0.3314, 0.6878, 0.5192
7 1 0.3314, 0.8122, 0.0192
7 1 0.6686, 0.1878, 0.9808
7 1 0.6686, 0.3122, 0.4808
7 1 0.9188, 0.6528, 0.8545
7 1 0.9188, 0.8472, 0.3545
#S 20 CaCO3_R3c
#UCELL 6.37 6.37 6.37 46.12 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=CaCO3_R3c
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; _
#UCOMMENT ; CaCO3 - symmetry: R3c (No 167), (Z=2)
#UCOMMENT ;----------------------------------------
#N 5
#L AtomicNumber Fraction X Y Z
20 1 0.0, 0.0, 0.0
20 1 0.5, 0.5, 0.5
6 1 0.25, 0.25, 0.25
6 1 0.75, 0.75, 0.75
8 1 0.493, 0.007, 0.250
8 1 0.007, 0.250, 0.493
8 1 0.250, 0.493, 0.007
8 1 0.993, 0.750, 0.507
8 1 0.507, 0.993, 0.750
8 1 0.750, 0.507, 0.993
#S 20 CaMnO3
#UCELL 3.729 3.729 3.729 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=CaMnO3
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; CaMnO3 film -- cubic perovskite Pm-3m (No 221), (z=1), rho=4.5799
#UCOMMENT ; - data by John Freeland, Argonne Lab
#UCOMMENT ;-------------------------------------
#N 5
#L AtomicNumber Fraction X Y Z
20 1 0., 0., 0.
25 1 0.5, 0.5, 0.5
8 1 0.5, 0.5, 0.0
8 1 0.5, 0.0, 0.5
8 1 0.0, 0.5, 0.5
#S 20 CaRuO3
#UCELL 3.848 3.848 3.848 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=CaRuO3
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; CaRuO3, cubic perovskite; Pm-3m (No 221), (z=1), rho=5.5125
#UCOMMENT ; - data by John Freeland, Argonne Lab
#UCOMMENT ;-------------------------------------
#N 5
#L AtomicNumber Fraction X Y Z
20 1 0., 0., 0.
44 1 0.5, 0.5, 0.5
8 1 0.5, 0.5, 0.0
8 1 0.5, 0.0, 0.5
8 1 0.0, 0.5, 0.5
#S 48 CdS
#UCELL 5.832 5.832 5.832 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=CdS
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; CdS crystal -- structure type: ZincBlende, Space Group F-43m, No.216
#UCOMMENT ; -----------
#N 5
#L AtomicNumber Fraction X Y Z
48 1 0.00, 0.00, 0.00
48 1 0.00, 0.50, 0.50
48 1 0.50, 0.00, 0.50
48 1 0.50, 0.50, 0.00
16 1 0.25, 0.25, 0.25
16 1 0.25, 0.75, 0.75
16 1 0.75, 0.25, 0.75
16 1 0.75, 0.75, 0.25
#S 48 CdSe
#UCELL 6.05 6.05 6.05 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=CdSe
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; CdSe crystal -- structure type: ZincBlende, Space Group F-43m, No.216
#UCOMMENT ; ------------
#N 5
#L AtomicNumber Fraction X Y Z
48 1 0.00, 0.00, 0.00
48 1 0.00, 0.50, 0.50
48 1 0.50, 0.00, 0.50
48 1 0.50, 0.50, 0.00
34 1 0.25, 0.25, 0.25
34 1 0.25, 0.75, 0.75
34 1 0.75, 0.25, 0.75
34 1 0.75, 0.75, 0.25
#S 48 CdTe
#UCELL 6.48222 6.48222 6.48222 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=CdTe
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; CdTe crystal -- structure type: ZincBlende, Space Group F-43m, No.216
#UCOMMENT ; ------------
#N 5
#L AtomicNumber Fraction X Y Z
48 1 0.00, 0.00, 0.00
48 1 0.00, 0.50, 0.50
48 1 0.50, 0.00, 0.50
48 1 0.50, 0.50, 0.00
52 1 0.25, 0.25, 0.25
52 1 0.25, 0.75, 0.75
52 1 0.75, 0.25, 0.75
52 1 0.75, 0.75, 0.25
#S 27 Co2FeSi
#UCELL 5.658 5.658 5.658 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Co2FeSi
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ;Co2FeSi - Cobalt Iron Silicide, structure type T_d, (space group #216, F-43m)
#UCOMMENT ; Attention: there is a controversy since some sources claim Co2FeSi be L2_1 (space group 225, Fm-3m),
#UCOMMENT ; but applying this group makes Fe and Si positions equivalent, i.e. gives 8 atoms of each on the
#UCOMMENT ; same sites. It is only possible with fully random occupation of 0.5 for both Fe and Si
#UCOMMENT ; Submitted by Bernd Jenichen 9/2011
#UCOMMENT ; For more details see B.Jenichen, J.Phys. D: Appl. Phys. 43 (2010) 285404.
#UCOMMENT ;-------------------------
#N 5
#L AtomicNumber Fraction X Y Z
27 1 0.00, 0.00, 0.00
27 1 0.00, 0.00, 0.50
27 1 0.00, 0.50, 0.00
27 1 0.00, 0.50, 0.50
27 1 0.50, 0.00, 0.00
27 1 0.50, 0.00, 0.50
27 1 0.50, 0.50, 0.00
27 1 0.50, 0.50, 0.50
26 1 0.25, 0.25, 0.75
26 1 0.25, 0.75, 0.25
26 1 0.75, 0.25, 0.25
26 1 0.75, 0.75, 0.75
14 1 0.25, 0.25, 0.25
14 1 0.25, 0.75, 0.75
14 1 0.75, 0.25, 0.75
14 1 0.75, 0.75, 0.25
#S 27 Co2TiSi
#UCELL 5.743 5.743 5.743 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Co2TiSi
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; Co2TiSi - Cobalt Titan Silicide, structure type L2_1, #216,
#UCOMMENT ; J. Magn. Mater.(1983) 38, 1-22
#UCOMMENT ; Submitted by Bernd Jenichen 9/2013
#UCOMMENT ;-------------------------
#N 5
#L AtomicNumber Fraction X Y Z
27 1 0.00, 0.00, 0.00
27 1 0.00, 0.00, 0.50
27 1 0.00, 0.50, 0.00
27 1 0.00, 0.50, 0.50
27 1 0.50, 0.00, 0.00
27 1 0.50, 0.00, 0.50
27 1 0.50, 0.50, 0.00
27 1 0.50, 0.50, 0.50
22 1 0.25, 0.25, 0.75
22 1 0.25, 0.75, 0.25
22 1 0.75, 0.25, 0.25
22 1 0.75, 0.75, 0.75
14 1 0.25, 0.25, 0.25
14 1 0.25, 0.75, 0.75
14 1 0.75, 0.25, 0.75
14 1 0.75, 0.75, 0.25
#S 27 CoAs
#UCELL 5.869 5.292 3.458 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=CoAs
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; CoAs - symmetry: Pbnm, space group #62 MnP-type (B31)
#UCOMMENT ; source:
#UCOMMENT ; R. W. G. Wyckoff, Crstal structures vol.1 (John Wiley & Sons, New
#UCOMMENT ; York, 1963) p127.
#UCOMMENT ; The structure is due to Masahiko Hashimoto, Paul-Drude-Institut
#UCOMMENT ; ATTENTION: the DB file group.x0h contains data for the Pnma setting
#UCOMMENT ; of space group #62. If one wants to use the Pnma setting,
#UCOMMENT ; then the coordinates and lattice constants must be
#UCOMMENT ; transformed as: Pnma (a, b, c) = Pbnm (c, a, b)
#UCOMMENT ; -------------------------------------------------------
#N 5
#L AtomicNumber Fraction X Y Z
27 1 0.25, 0, 0.25
27 1 0.75, 0, 0.75
27 1 0.25, 0.5, 0.25
27 1 0.75, 0.5, 0.75
33 1 0.6, 0.25, 0.25
33 1 0.4, 0.75, 0.75
33 1 0.9, 0.75, 0.25
33 1 0.1, 0.25, 0.75
#S 29 Copper
#UCELL 3.615 3.615 3.615 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Copper
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; Copper crystal -- structure type: fcc
#UCOMMENT ; ---------------
#N 5
#L AtomicNumber Fraction X Y Z
29 1 0., 0., 0.
29 1 0.5, 0.5, 0.
29 1 0.5, 0., 0.5
29 1 0., 0.5, 0.5
#S 24 Cr2AlC
#UCELL 2.842 2.842 12.825 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Cr2AlC
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; Symmetry group=194 P63/mmc, Density=5.17g/cm3, Z=2
#UCOMMENT ; Syngony=Hexagonal/Trigonal (2)
#UCOMMENT ; Submitted by Cosmin Constantin Popescu
#UCOMMENT ; References: G.Jia, L.Yang / Physica B 405 (2010) 4561-4564
#UCOMMENT ; M.Ramzan, S.Lebegue / Phys. Status Solidi RRL 5, No. 3 (2011)
#UCOMMENT ; Resulted material density=5.293g/cm3 deviates from declared=5.170g/cm3 by 2%
#UCOMMENT ; -------------------------------------------------------------------------
#N 5
#L AtomicNumber Fraction X Y Z
24 1 0.3333, 0.6667, 0.0847
24 1 0.6666, 0.3333, 0.5847
24 1 0.6666, 0.3333, 0.9153
24 1 0.3333, 0.6667, 0.4153
13 1 0.6667, 0.3333, 0.2500
13 1 0.3334, 0.6667, 0.7500
6 1 0.0000, 0.0000, 0.0000
6 1 0.0000, 0.0000, 0.5000
#S 55 CsCl
#UCELL 4.1232 4.1232 4.1232 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=CsCl
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; CsCl crystal -- symmetry: P m -3 m , space group #221
#UCOMMENT ; Structure type: B2
#UCOMMENT ; Data from http://cst-www.nrl.navy.mil/lattice/struk/b2.html
#UCOMMENT ; http://www.webelements.com/webelements/compounds/text/Cs/Cl1Cs1-7647178.html
#UCOMMENT ; rho = 3.988
#UCOMMENT ;
#UCOMMENT ; Submitted by Pranaba Kishor Muduli
#UCOMMENT ; Paul-Drude-Institute for Solid State Electronics
#UCOMMENT ; Hausvogteiplatz 5-7, 10117 Berlin, Germany
#UCOMMENT ; Tel: 0049-30-20377-364,362 (Office, Lab)
#UCOMMENT ; -----------
#N 5
#L AtomicNumber Fraction X Y Z
55 1 0., 0., 0.
17 1 0.5, 0.5, 0.5
#S 55 CsDSO4
#UCELL 7.789 8.146 7.726 90 110.87 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=CsDSO4
#UCOMMENT ;
#UCOMMENT ; Attn: although the coordinates used above approximately agree between multiple
#UCOMMENT ; sources, running them through the Nr.154 group generator from the IUCr Tables
#UCOMMENT ; produces 6 Si sites instead of 3. The second set of three Si is shifted with
#UCOMMENT ; respect to the first one by 1/3 along z-axis.
#UCOMMENT ; This is because the choice of unit cell axes differs between IUCr Tables and [1-3].
#UCOMMENT ; According to John Sutter (communication of 1/2018) Nuttall & Weil [1] and the IUCr
#UCOMMENT ; tables yield atomic positions related to each other as follows, using "N" for
#UCOMMENT ; Nuttall & Weil and "I" for IUCr:
#UCOMMENT ; a. Axis rotation about c: a1N=a3I, a2N=a1I, a3N=a2I
#UCOMMENT ; b. Change of variables: xN=-yI, yN=xI-yI (reverse: xI=-xN+yN, yI=-xN).
#UCOMMENT ; So, if N&W and others give the initial positions of Si as (0.465, 0.000. 0.000),
#UCOMMENT ; then in the IUCr settings they should be: (-0.465, -0.465, 0.000). Applying to
#UCOMMENT ; them No.154 correctly yelds 3 Silicon positions.
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; CsDSO(4) - symmetry: P2/1C (No 14), (Z=4)
#UCOMMENT ; ------------------------------------------
#N 5
#L AtomicNumber Fraction X Y Z
55 1 0.78433, 0.12914, 0.79359
55 1 0.21567, 0.62914, 0.70641
55 1 0.21567, 0.87086, 0.20641
55 1 0.78433, 0.37086, 0.29359
16 1 0.2478, 0.1273, 0.7205
16 1 0.7522, 0.6273, 0.7795
16 1 0.7522, 0.8727, 0.2795
16 1 0.2478, 0.3727, 0.2205
8 1 0.3340, 0.0711, 0.5923
8 1 0.6660, 0.5711, 0.7077
8 1 0.6660, 0.9289, 0.4077
8 1 0.3340, 0.4289, 0.0923
8 1 0.4102, 0.2207, 0.8685
8 1 0.5898, 0.7207, 0.6315
8 1 0.5898, 0.7793, 0.1315
8 1 0.4102, 0.2793, 0.3685
8 1 0.8072, 0.0047, 0.1869
8 1 0.1928, 0.5047, 0.6870
8 1 0.1928, 0.9953, 0.8131
8 1 0.8072, 0.4953, 0.6869
8 1 0.1039, 0.2454, 0.6409
8 1 0.8961, 0.7454, 0.8591
8 1 0.8961, 0.7546, 0.3591
8 1 0.1039, 0.2546, 0.1409
#S 55 CsF
#UCELL 6.008 6.008 6.008 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=CsF
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; CsF crystal -- structure type: RockSalt
#UCOMMENT ; -----------
#N 5
#L AtomicNumber Fraction X Y Z
55 1 0., 0., 0.
55 1 0.5, 0.5, 0.
55 1 0.5, 0., 0.5
55 1 0., 0.5, 0.5
9 1 0.5 , 0., 0.
9 1 0., 0.5, 0.
9 1 0., 0., 0.5
9 1 0.5, 0.5, 0.5
#S 55 CsH2PO4
#UCELL 7.912 6.383 4.88 90 107.73 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=CsH2PO4
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; CsH(2)PO(4) - symmetry: P2/1m (No 11), (Z=2)
#UCOMMENT ; --------------------------------------------
#N 5
#L AtomicNumber Fraction X Y Z
55 1 0.26569, 0.25000, 0.03541
55 1 -.26569, 0.75000, -.03541
15 1 0.2370, 0.7500, 0.5293
15 1 -.2370, 0.2500, -.5293
8 1 0.3898, 0.7500, 0.3874
8 1 -.3898, 0.2500, -.3874
8 1 0.3222, 0.7500, 0.8447
8 1 -.3222, 0.2500, -.8447
8 1 0.1266, 0.5540, 0.4178
8 1 -.1266, 0.0540, -.4178
8 1 -.1266, 0.4460, -.4178
8 1 0.1266, 0.9460, 0.4178
1 1 0.3480, 0.7500, 0.1950
1 1 -.3480, 0.2500, -.1950
1 1 0.0000, 0.5000, 0.5000
1 1 0.0000, 0.0000, 0.5000
#S 34 Cu2ZnSnSe4
#UCELL 5.681 5.681 11.34 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Cu2ZnSnSe4
#UCOMMENT ; Resulted material density=6.631g/cm3 deviates from declared=6.640g/cm3 by 0%
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; Symmetry group=121 I-42m, Density=5.69g/cm3, Z=2
#UCOMMENT ; Syngony=Tetragonal (3)
#UCOMMENT ; Submitted by Hitoshi Tampo
#UCOMMENT ; National Institute of Advanced Science and Technology, Japan
#UCOMMENT ; -------------------------------------------------------------------------
#N 5
#L AtomicNumber Fraction X Y Z
34 1 0.2449, 0.2449, 0.1298
34 1 0.2449, 0.7551, 0.8702
34 1 0.7551, 0.7551, 0.1298
34 1 0.7551, 0.2449, 0.8702
34 1 0.7449, 0.7449, 0.6298
34 1 0.7449, 0.2551, 0.3702
34 1 0.2551, 0.2551, 0.6298
34 1 0.2551, 0.7449, 0.3702
29 1 0.0000, 0.5000, 0.2500
29 1 0.5000, 0.0000, 0.7500
29 1 0.0000, 0.5000, 0.7500
29 1 0.5000, 0.0000, 0.2500
50 1 0.0000, 0.0000, 0.5000
50 1 0.5000, 0.5000, 0.0000
30 1 0.0000, 0.0000, 0.0000
30 1 0.5000, 0.5000, 0.5000
#S 79 Cu3Au
#UCELL 3.7493 3.7493 3.7493 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Cu3Au
#UCOMMENT ;
#UCOMMENT ;
#UCOMMENT ;=====================================================
#UCOMMENT ; Auricupride (Cu3Au) crystal -- structure type: Pm3m #221
#UCOMMENT ; Source:
#UCOMMENT ; http://www.aue.auc.dk/~stoltze/cryst/221/Cu3Au/main.htm
#UCOMMENT ; http://cst-www.nrl.navy.mil/lattice/struk/l1_2.html
#UCOMMENT ; -----------
#N 5
#L AtomicNumber Fraction X Y Z
79 1 0., 0., 0.
29 1 0.5, 0.5, 0.0
29 1 0.5, 0.0, 0.5
29 1 0.0, 0.5, 0.5
#S 6 Diamond
#UCELL 3.5668 3.5668 3.5668 90 90 90
#UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Diamond
#UCOMMENT ;