P LATTICE,NONEQUIV.ATOMS 4 14 P21/n MODE OF CALC=RELA unit=bohr 22.491520 18.124363 11.468748 90.000000 90.000000108.050000 ATOM -1: X=0.04850000 Y=0.19470000 Z=0.50190000 MULT= 4 ISPLIT= 8 -1: X=0.95150000 Y=0.80530000 Z=0.49810000 -1: X=0.45150000 Y=0.30530000 Z=0.00190000 -1: X=0.54850000 Y=0.69470000 Z=0.99810000 Al NPT= 781 R0=.000100000 RMT= 2.14 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 -2: X=0.20940000 Y=0.32952000 Z=0.25525000 MULT= 4 ISPLIT= 8 -2: X=0.79060000 Y=0.67048000 Z=0.74475000 -2: X=0.29060000 Y=0.17048000 Z=0.75525000 -2: X=0.70940000 Y=0.82952000 Z=0.24475000 I NPT= 781 R0=.000010000 RMT= 1.99 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.04617000 Y=0.67264000 Z=0.24946000 MULT= 4 ISPLIT= 8 -3: X=0.95383000 Y=0.32736000 Z=0.75054000 -3: X=0.45383000 Y=0.82736000 Z=0.74946000 -3: X=0.54617000 Y=0.17264000 Z=0.25054000 I NPT= 781 R0=.000010000 RMT= 1.99 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.38335000 Y=0.00076000 Z=0.23115000 MULT= 4 ISPLIT= 8 -4: X=0.61665000 Y=0.99924000 Z=0.76885000 -4: X=0.11665000 Y=0.49924000 Z=0.73115000 -4: X=0.88335000 Y=0.50076000 Z=0.26885000 I NPT= 781 R0=.000010000 RMT= 1.99 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000