1CSIME at HP No. 9 Rietveld PUBTABLE Version MS-DOS 1999-08-16T14:51:54 Page 1 |-----------------------------------------| | Program PUBTABLES Version MS-DOS | | Generate crystal structure data tables | | Distributed on 15/ 7/1999; 0:32:10 | |-----------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 1999, The Regents of the University of California. | |---------------------------------------------------------------| GENLES was run on 1999-07-29T15:27:30 Total cycles run 316 P = 0.49 GPa The Current Least-Squares controls are Maximum number of cycles is 5 Print the correlation matrix I/SigI cut-off is 1.00 Anisotropic thermal factors are defined by T = exp(h**2*astr**2*u11+... +2*h*k*astr*bstr*u12+... ) Space group P 21 3 The lattice is acentric primitive cubic Laue symmetry m 3 Multiplicity of a general site is 12 The equivalent positions are: ( 1) X Y Z ( 2) Z X Y ( 3) Y Z X ( 4) 1/2+X 1/2-Y -Z ( 5) -Z 1/2+X 1/2-Y ( 6) 1/2-Y -Z 1/2+X ( 7) 1/2-Z -X 1/2+Y ( 8) 1/2+Y 1/2-Z -X ( 9) -Y 1/2+Z 1/2-X (10) 1/2-X -Y 1/2+Z (11) 1/2+Z 1/2-X -Y (12) -X 1/2+Y 1/2-Z Lattice constants are a = 12.5123(11) b = A c = A Alpha = 90 Beta = 90 Gamma = 90 Cell volume = 1958.90(29) 1CSIME at HP No. 9 Rietveld PUBTABLE Version MS-DOS 1999-08-16T14:51:54 Page 2 Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn C0 .000000 .000000 .000000 28.5(8) 3(111) 4 C 1 .5000 SI1 .087284 .087285 .087285 28.5(8) 3(111) 4 SI 2 1.0000 C11 .2321(4) .0478(30) .0693(34) 28.5(8) 1 12 C 3 .5000 C12 .0693(34) .2321(4) .0478(30) 28.5(8) 1 12 C 4 .5000 C13 .0478(30) .0693(34) .2321(4) 28.5(8) 1 12 C 5 .5000 C0 .000000 .000000 .000000 28.5(8) 3(111) 4 C 6 .5000 SI2 -.0136(12) .0630(7) -.1367(5) 28.5(8) 1 12 SI 7 1.0000 C21 .1200(18) .1193(23) -.1798(9) 28.5(8) 1 12 C 8 1.5000 C22 -.0587(24) -.0415(12) -.2362(5) 28.5(8) 1 12 C 9 1.5000 C23 -.1157(22) .1744(13) -.1309(19) 28.5(8) 1 12 C 10 1.5000 Thermal parameters multiplied by 100.0 are Name U11 U22 U33 U12 U13 U23 C0 28.5(8) 28.52 28.52 .00 .00 .00 SI1 28.5(8) 28.52 28.52 .00 .00 .00 C11 28.5(8) 28.52 28.52 .00 .00 .00 C12 28.5(8) 28.52 28.52 .00 .00 .00 C13 28.5(8) 28.52 28.52 .00 .00 .00 C0 28.5(8) 28.52 28.52 .00 .00 .00 SI2 28.5(8) 28.52 28.52 .00 .00 .00 C21 28.5(8) 28.52 28.52 .00 .00 .00 C22 28.5(8) 28.52 28.52 .00 .00 .00 C23 28.5(8) 28.52 28.52 .00 .00 .00