P LATTICE,NONEQUIV.ATOMS 7 62 Pnma MODE OF CALC=RELA unit=bohr 22.062553 7.271666 25.991293 90.000000 90.000000 90.000000 ATOM -1: X=0.24210000 Y=0.25000000 Z=0.66270000 MULT= 4 ISPLIT= 8 -1: X=0.75790000 Y=0.75000000 Z=0.33730000 -1: X=0.74210000 Y=0.25000000 Z=0.83730000 -1: X=0.25790000 Y=0.75000000 Z=0.16270000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.56690000 Y=0.25000000 Z=0.60900000 MULT= 4 ISPLIT= 8 -2: X=0.43310000 Y=0.75000000 Z=0.39100000 -2: X=0.06690000 Y=0.25000000 Z=0.89100000 -2: X=0.93310000 Y=0.75000000 Z=0.10900000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.07970000 Y=0.25000000 Z=0.39910000 MULT= 4 ISPLIT= 8 -3: X=0.92030000 Y=0.75000000 Z=0.60090000 -3: X=0.57970000 Y=0.25000000 Z=0.10090000 -3: X=0.42030000 Y=0.75000000 Z=0.89910000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.09000000 Y=0.25000000 Z=0.07380000 MULT= 4 ISPLIT= 8 -4: X=0.91000000 Y=0.75000000 Z=0.92620000 -4: X=0.59000000 Y=0.25000000 Z=0.42620000 -4: X=0.41000000 Y=0.75000000 Z=0.57380000 S NPT= 781 R0=.000100000 RMT= 2.14 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.47170000 Y=0.25000000 Z=0.78120000 MULT= 4 ISPLIT= 8 -5: X=0.52830000 Y=0.75000000 Z=0.21880000 -5: X=0.97170000 Y=0.25000000 Z=0.71880000 -5: X=0.02830000 Y=0.75000000 Z=0.28120000 S NPT= 781 R0=.000100000 RMT= 2.14 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.29460000 Y=0.25000000 Z=0.33700000 MULT= 4 ISPLIT= 8 -6: X=0.70540000 Y=0.75000000 Z=0.66300000 -6: X=0.79460000 Y=0.25000000 Z=0.16300000 -6: X=0.20540000 Y=0.75000000 Z=0.83700000 S NPT= 781 R0=.000100000 RMT= 2.14 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.37560000 Y=0.25000000 Z=0.02610000 MULT= 4 ISPLIT= 8 -7: X=0.62440000 Y=0.75000000 Z=0.97390000 -7: X=0.87560000 Y=0.25000000 Z=0.47390000 -7: X=0.12440000 Y=0.75000000 Z=0.52610000 S NPT= 781 R0=.000100000 RMT= 2.14 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000