P LATTICE,NONEQUIV.ATOMS 8 51 Pmma MODE OF CALC=RELA unit=bohr 32.115140 13.731884 13.123203 90.000000 90.000000 90.000000 ATOM -1: X=0.64069000 Y=0.00000000 Z=0.12051000 MULT= 4 ISPLIT= 8 -1: X=0.35931000 Y=0.00000000 Z=0.87949000 -1: X=0.14069000 Y=0.00000000 Z=0.87949000 -1: X=0.85931000 Y=0.00000000 Z=0.12051000 Nb NPT= 781 R0=.000010000 RMT= 2.40 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.20918000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.79082000 Z=0.00000000 -2: X=0.50000000 Y=0.20918000 Z=0.00000000 -2: X=0.50000000 Y=0.79082000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.40 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.08577000 Y=0.00000000 Z=0.22372000 MULT= 4 ISPLIT= 8 -3: X=0.91423000 Y=0.00000000 Z=0.77628000 -3: X=0.58577000 Y=0.00000000 Z=0.77628000 -3: X=0.41423000 Y=0.00000000 Z=0.22372000 Br NPT= 781 R0=.000050000 RMT= 2.40 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.57926000 Y=0.25614000 Z=0.32270000 MULT= 8 ISPLIT= 8 -4: X=0.42074000 Y=0.74386000 Z=0.67730000 -4: X=0.07926000 Y=0.25614000 Z=0.67730000 -4: X=0.92074000 Y=0.74386000 Z=0.32270000 -4: X=0.92074000 Y=0.25614000 Z=0.32270000 -4: X=0.07926000 Y=0.74386000 Z=0.67730000 -4: X=0.42074000 Y=0.25614000 Z=0.67730000 -4: X=0.57926000 Y=0.74386000 Z=0.32270000 Br NPT= 781 R0=.000050000 RMT= 2.40 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 -5: X=0.08461000 Y=0.50000000 Z=0.14295000 MULT= 4 ISPLIT= 8 -5: X=0.91539000 Y=0.50000000 Z=0.85705000 -5: X=0.58461000 Y=0.50000000 Z=0.85705000 -5: X=0.41539000 Y=0.50000000 Z=0.14295000 Br NPT= 781 R0=.000050000 RMT= 2.40 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.25000000 Y=0.00000000 Z=0.58262000 MULT= 2 ISPLIT= 8 -6: X=0.75000000 Y=0.00000000 Z=0.41738000 Br NPT= 781 R0=.000050000 RMT= 2.40 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 -7: X=0.25000000 Y=0.23840000 Z=0.01872000 MULT= 4 ISPLIT= 8 -7: X=0.75000000 Y=0.76160000 Z=0.98128000 -7: X=0.75000000 Y=0.23840000 Z=0.98128000 -7: X=0.25000000 Y=0.76160000 Z=0.01872000 Br NPT= 781 R0=.000050000 RMT= 2.40 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.25000000 Y=0.50000000 Z=0.50155000 MULT= 2 ISPLIT= 8 -8: X=0.75000000 Y=0.50000000 Z=0.49845000 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