P LATTICE,NONEQUIV.ATOMS 9 11 P21/m MODE OF CALC=RELA unit=bohr 13.871157 12.107475 13.675948 90.000000 90.000000106.801000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Al NPT= 781 R0=.000100000 RMT= 1.61 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=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 Al NPT= 781 R0=.000100000 RMT= 1.61 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 -3: X=0.13100000 Y=0.54100000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.86900000 Y=0.45900000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.39 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.63300000 Y=0.54400000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.36700000 Y=0.45600000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.39 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.25810000 Y=0.00770000 Z=0.52050000 MULT= 4 ISPLIT= 8 -5: X=0.74190000 Y=0.99230000 Z=0.47950000 -5: X=0.74190000 Y=0.99230000 Z=0.02050000 -5: X=0.25810000 Y=0.00770000 Z=0.97950000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.02900000 Y=0.05100000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.97100000 Y=0.94900000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.48740000 Y=0.04400000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.51260000 Y=0.95600000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.07120000 Y=0.28360000 Z=0.53700000 MULT= 4 ISPLIT= 8 -8: X=0.92880000 Y=0.71640000 Z=0.46300000 -8: X=0.92880000 Y=0.71640000 Z=0.03700000 -8: X=0.07120000 Y=0.28360000 Z=0.96300000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.42620000 Y=0.71600000 Z=0.03610000 MULT= 4 ISPLIT= 8 -9: X=0.57380000 Y=0.28400000 Z=0.96390000 -9: X=0.57380000 Y=0.28400000 Z=0.53610000 -9: X=0.42620000 Y=0.71600000 Z=0.46390000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000