P LATTICE,NONEQUIV.ATOMS 4 14 P21/n MODE OF CALC=RELA unit=bohr 19.466069 14.220189 13.407607 90.000000 90.000000 96.450000 ATOM -1: X=0.05080000 Y=0.19750000 Z=0.09180000 MULT= 4 ISPLIT= 8 -1: X=0.94920000 Y=0.80250000 Z=0.90820000 -1: X=0.44920000 Y=0.30250000 Z=0.59180000 -1: X=0.55080000 Y=0.69750000 Z=0.40820000 Al NPT= 781 R0=.000100000 RMT= 1.64 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=0.35370000 Y=0.08150000 Z=0.56860000 MULT= 4 ISPLIT= 8 -2: X=0.64630000 Y=0.91850000 Z=0.43140000 -2: X=0.14630000 Y=0.41850000 Z=0.06860000 -2: X=0.85370000 Y=0.58150000 Z=0.93140000 Br NPT= 781 R0=.000050000 RMT= 1.82 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33240000 Y=0.59930000 Z=0.41530000 MULT= 4 ISPLIT= 8 -3: X=0.66760000 Y=0.40070000 Z=0.58470000 -3: X=0.16760000 Y=0.90070000 Z=0.91530000 -3: X=0.83240000 Y=0.09930000 Z=0.08470000 Br NPT= 781 R0=.000050000 RMT= 1.82 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00960000 Y=0.24990000 Z=0.39250000 MULT= 4 ISPLIT= 8 -4: X=0.99040000 Y=0.75010000 Z=0.60750000 -4: X=0.49040000 Y=0.25010000 Z=0.89250000 -4: X=0.50960000 Y=0.74990000 Z=0.10750000 Br NPT= 781 R0=.000050000 RMT= 1.82 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000