This journal is © The Royal Society of Chemistry 2000 1Mn-STA-6 (Sync) PUBTABLE Version MS-DOS 25/ 4/** 14:42: 6 Page 1 |-----------------------------------------| | Program PUBTABLES Version MS-DOS | | Generate crystal structure data tables | | Distributed on 24/ 5/1996;19: 8:44 | |-----------------------------------------| |---------------------------------------------------------------| | 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, 1994, The Regents of the University of California. | |---------------------------------------------------------------| GENLES was run on 24-APR- 0 at 18: 1:13 Total cycles run 588 The Current Least-Squares controls are Maximum number of cycles is 5 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 4/mnc The lattice is centric primitive tetragonal Laue symmetry 4/mmm Multiplicity of a general site is 16 The symmetry of the point 0,0,0 contains 1bar The equivalent positions are: ( 1) X Y Z ( 2) -Y X Z ( 3) -X -Y Z ( 4) Y -X Z ( 5) 1/2-X 1/2+Y 1/2+Z ( 6) 1/2-Y 1/2-X 1/2+Z ( 7) 1/2+X 1/2-Y 1/2+Z ( 8) 1/2+Y 1/2+X 1/2+Z Lattice constants are a = 14.27276(27) b = A c = 10.37505(24) Alpha = 90 Beta = 90 Gamma = 90 Cell volume = 2113.52(7) 1Mn-STA-6 (Sync) PUBTABLE Version MS-DOS 25/ 4/** 14:42: 6 Page 2 Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn Al1 .2740(8) .1085(11) .000000 2.10 M(001) 8 AL 1 .8000 Al2 .3893(8) -.1107(8) -.250000 3.14 2(110) 8 AL 2 .8000 P1 .6068(6) -.1068(6) -.250000 3.05 2(+-0) 8 P 3 1.0000 P2 .2627(6) -.1152(8) .000000 2.41 M(001) 8 P 4 1.0000 O1 .2500(9) -.0120(10) .000000 3.80 M(001) 8 O 5 1.0000 O2 .3210(7) -.1366(10) -.1181(8) 4.91 1 16 O 6 1.0000 O3 .5085(7) -.1252(6) -.2095(8) 4.95 1 16 O 7 1.0000 O4 .1749(9) -.1723(8) .000000 4.27 M(001) 8 O 8 1.0000 O5 .6655(8) -.1411(10) -.1451(8) 6.40 1 16 O 9 1.0000 N1 .559500 .671800 .054700 9.00 1 16 N 10 .1584 N2 .536800 .362100 .000000 9.00 M(001) 8 N 11 .1584 N3 .422100 .514600 .295600 9.00 1 16 N 12 .1584 N4 .493800 .510500 .790200 9.00 1 16 N 13 .1584 C1 .493700 .737100 1.000000 9.00 M(001) 8 C 14 .1584 C2 .618700 .337600 .091800 9.00 1 16 C 15 .1584 C3 .496600 .474800 .381200 9.00 1 16 C 16 .1584 C4 .409200 .550500 .725800 9.00 1 16 C 17 .1584 C5 .445100 .320000 .047700 9.00 1 16 C 18 .1584 C6 .406600 .348000 .181500 9.00 1 16 C 19 .1584 C7 .368500 .447300 .210100 9.00 1 16 C 20 .1584 C8 .450800 .605000 .233200 9.00 1 16 C 21 .1584 C9 .514500 .590600 .115900 9.00 1 16 C 22 .1584 C10 .646000 .650100 .978200 9.00 1 16 C 23 .1584 C11 .648000 .569200 .880200 9.00 1 16 C 24 .1584 C12 .581000 .566200 .764300 9.00 1 16 C 25 .1584 C13 .502500 .406100 .767200 9.00 1 16 C 26 .1584 C14 .559300 .348100 .866500 9.00 1 16 C 27 .1584 Mn1 .276610 .111010 .000000 2.10 M(001) 8 MN 28 .2000 Mn2 .386640 -.113360 -.250000 3.14 2(110) 8 MN 29 .2000 1Mn-STA-6 (Sync) PUBTABLE Version MS-DOS 25/ 4/** 14:42: 6 Page 3 Thermal parameters multiplied by 100.0 are Name U11 U22 U33 U12 U13 U23 Al1 2.10 2.10 2.10 .00 .00 .00 Al2 3.14 3.14 3.14 .00 .00 .00 P1 3.05 3.05 3.05 .00 .00 .00 P2 2.41 2.41 2.41 .00 .00 .00 O1 3.80 3.80 3.80 .00 .00 .00 O2 4.91 4.91 4.91 .00 .00 .00 O3 4.95 4.95 4.95 .00 .00 .00 O4 4.27 4.27 4.27 .00 .00 .00 O5 6.40 6.40 6.40 .00 .00 .00 N1 9.00 9.00 9.00 .00 .00 .00 N2 9.00 9.00 9.00 .00 .00 .00 N3 9.00 9.00 9.00 .00 .00 .00 N4 9.00 9.00 9.00 .00 .00 .00 C1 9.00 9.00 9.00 .00 .00 .00 C2 9.00 9.00 9.00 .00 .00 .00 C3 9.00 9.00 9.00 .00 .00 .00 C4 9.00 9.00 9.00 .00 .00 .00 C5 9.00 9.00 9.00 .00 .00 .00 C6 9.00 9.00 9.00 .00 .00 .00 C7 9.00 9.00 9.00 .00 .00 .00 C8 9.00 9.00 9.00 .00 .00 .00 C9 9.00 9.00 9.00 .00 .00 .00 C10 9.00 9.00 9.00 .00 .00 .00 C11 9.00 9.00 9.00 .00 .00 .00 C12 9.00 9.00 9.00 .00 .00 .00 C13 9.00 9.00 9.00 .00 .00 .00 C14 9.00 9.00 9.00 .00 .00 .00 Mn1 2.10 2.10 2.10 .00 .00 .00 Mn2 3.14 3.14 3.14 .00 .00 .00