P LATTICE,NONEQUIV.ATOMS 11 33 Pna21 MODE OF CALC=RELA unit=bohr 21.627916 21.657206 18.089781 90.000000 90.000000 90.000000 ATOM -1: X=0.00795000 Y=0.24554000 Z=0.40448000 MULT= 4 ISPLIT= 8 -1: X=0.99205000 Y=0.75446000 Z=0.90448000 -1: X=0.49205000 Y=0.74554000 Z=0.90448000 -1: X=0.50795000 Y=0.25446000 Z=0.40448000 S NPT= 781 R0=.000100000 RMT= 2.01 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.08959000 Y=0.12420000 Z=0.04931000 MULT= 4 ISPLIT= 8 -2: X=0.91041000 Y=0.87580000 Z=0.54931000 -2: X=0.41041000 Y=0.62420000 Z=0.54931000 -2: X=0.58959000 Y=0.37580000 Z=0.04931000 S NPT= 781 R0=.000100000 RMT= 2.01 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.20761000 Y=0.38897000 Z=0.14294000 MULT= 4 ISPLIT= 8 -3: X=0.79239000 Y=0.61103000 Z=0.64294000 -3: X=0.29239000 Y=0.88897000 Z=0.64294000 -3: X=0.70761000 Y=0.11103000 Z=0.14294000 S NPT= 781 R0=.000100000 RMT= 2.01 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.23710000 Y=0.78610000 Z=0.27922000 MULT= 4 ISPLIT= 8 -4: X=0.76290000 Y=0.21390000 Z=0.77922000 -4: X=0.26290000 Y=0.28610000 Z=0.77922000 -4: X=0.73710000 Y=0.71390000 Z=0.27922000 S NPT= 781 R0=.000100000 RMT= 2.01 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.39793000 Y=0.11906000 Z=0.07217000 MULT= 4 ISPLIT= 8 -5: X=0.60207000 Y=0.88094000 Z=0.57217000 -5: X=0.10207000 Y=0.61906000 Z=0.57217000 -5: X=0.89793000 Y=0.38094000 Z=0.07217000 S NPT= 781 R0=.000100000 RMT= 2.01 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.03985000 Y=0.27990000 Z=0.18090000 MULT= 4 ISPLIT= 8 -6: X=0.96015000 Y=0.72010000 Z=0.68090000 -6: X=0.46015000 Y=0.77990000 Z=0.68090000 -6: X=0.53985000 Y=0.22010000 Z=0.18090000 Al NPT= 781 R0=.000100000 RMT= 2.11 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.25036000 Y=0.23690000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.74964000 Y=0.76310000 Z=0.50000000 -7: X=0.24964000 Y=0.73690000 Z=0.50000000 -7: X=0.75036000 Y=0.26310000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 2.11 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.01859000 Y=0.60890000 Z=0.23521000 MULT= 4 ISPLIT= 8 -8: X=0.98141000 Y=0.39110000 Z=0.73521000 -8: X=0.48141000 Y=0.10890000 Z=0.73521000 -8: X=0.51859000 Y=0.89110000 Z=0.23521000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.05309000 Y=0.07676000 Z=0.71373000 MULT= 4 ISPLIT= 8 -9: X=0.94691000 Y=0.92324000 Z=0.21373000 -9: X=0.44691000 Y=0.57676000 Z=0.21373000 -9: X=0.55309000 Y=0.42324000 Z=0.71373000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.25394000 Y=0.07407000 Z=0.36700000 MULT= 4 ISPLIT= 8 -10: X=0.74606000 Y=0.92593000 Z=0.86700000 -10: X=0.24606000 Y=0.57407000 Z=0.86700000 -10: X=0.75394000 Y=0.42593000 Z=0.36700000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.25637000 Y=0.38895000 Z=0.47462000 MULT= 4 ISPLIT= 8 -11: X=0.74363000 Y=0.61105000 Z=0.97462000 -11: X=0.24363000 Y=0.88895000 Z=0.97462000 -11: X=0.75637000 Y=0.11105000 Z=0.47462000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000