P LATTICE,NONEQUIV.ATOMS 25 4 P21 MODE OF CALC=RELA unit=bohr 23.914484 21.471068 9.951298 90.000000 90.000000108.160000 ATOM -1: X=0.21670000 Y=0.15080000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.78330000 Y=0.84920000 Z=0.50000000 Pb NPT= 781 R0=.000005000 RMT= 2.34 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.87120000 Y=0.18360000 Z=0.01530000 MULT= 2 ISPLIT= 8 -2: X=0.12880000 Y=0.81640000 Z=0.51530000 Pb NPT= 781 R0=.000005000 RMT= 2.34 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.11330000 Y=0.45660000 Z=0.54420000 MULT= 2 ISPLIT= 8 -3: X=0.88670000 Y=0.54340000 Z=0.04420000 Pb NPT= 781 R0=.000005000 RMT= 2.34 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.43770000 Y=0.73240000 Z=0.38850000 MULT= 2 ISPLIT= 8 -4: X=0.56230000 Y=0.26760000 Z=0.88850000 Pb NPT= 781 R0=.000005000 RMT= 2.34 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.64600000 Y=0.08050000 Z=0.50880000 MULT= 2 ISPLIT= 8 -5: X=0.35400000 Y=0.91950000 Z=0.00880000 Zn NPT= 781 R0=.000050000 RMT= 1.92 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.38750000 Y=0.36070000 Z=0.47890000 MULT= 2 ISPLIT= 8 -6: X=0.61250000 Y=0.63930000 Z=0.97890000 Zn NPT= 781 R0=.000050000 RMT= 1.92 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.03250000 Y=0.14740000 Z=0.49330000 MULT= 2 ISPLIT= 8 -7: X=0.96750000 Y=0.85260000 Z=0.99330000 S NPT= 781 R0=.000100000 RMT= 1.35 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.37550000 Y=0.07750000 Z=0.51960000 MULT= 2 ISPLIT= 8 -8: X=0.62450000 Y=0.92250000 Z=0.01960000 Si NPT= 781 R0=.000100000 RMT= 1.39 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.65570000 Y=0.51450000 Z=0.48170000 MULT= 2 ISPLIT= 8 -9: X=0.34430000 Y=0.48550000 Z=0.98170000 Si NPT= 781 R0=.000100000 RMT= 1.39 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.18290000 Y=0.63840000 Z=0.05800000 MULT= 2 ISPLIT= 8 -10: X=0.81710000 Y=0.36160000 Z=0.55800000 Si NPT= 781 R0=.000100000 RMT= 1.39 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.91000000 Y=0.10560000 Z=0.48580000 MULT= 2 ISPLIT= 8 -11: X=0.09000000 Y=0.89440000 Z=0.98580000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.45270000 Y=0.60230000 Z=0.07210000 MULT= 2 ISPLIT= 8 -12: X=0.54730000 Y=0.39770000 Z=0.57210000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.84330000 Y=0.34490000 Z=0.25910000 MULT= 2 ISPLIT= 8 -13: X=0.15670000 Y=0.65510000 Z=0.75910000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.07210000 Y=0.23590000 Z=0.27640000 MULT= 2 ISPLIT= 8 -14: X=0.92790000 Y=0.76410000 Z=0.77640000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.06830000 Y=0.21890000 Z=0.73150000 MULT= 2 ISPLIT= 8 -15: X=0.93170000 Y=0.78110000 Z=0.23150000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.07860000 Y=0.04380000 Z=0.46810000 MULT= 2 ISPLIT= 8 -16: X=0.92140000 Y=0.95620000 Z=0.96810000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.66800000 Y=0.52770000 Z=0.17910000 MULT= 2 ISPLIT= 8 -17: X=0.33200000 Y=0.47230000 Z=0.67910000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.33710000 Y=0.19260000 Z=0.63320000 MULT= 2 ISPLIT= 8 -18: X=0.66290000 Y=0.80740000 Z=0.13320000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.35260000 Y=0.06320000 Z=0.21650000 MULT= 2 ISPLIT= 8 -19: X=0.64740000 Y=0.93680000 Z=0.71650000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.34770000 Y=0.35910000 Z=0.12280000 MULT= 2 ISPLIT= 8 -20: X=0.65230000 Y=0.64090000 Z=0.62280000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.68870000 Y=0.04990000 Z=0.17470000 MULT= 2 ISPLIT= 8 -21: X=0.31130000 Y=0.95010000 Z=0.67470000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.07080000 Y=0.59540000 Z=0.23230000 MULT= 2 ISPLIT= 8 -22: X=0.92920000 Y=0.40460000 Z=0.73230000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.27320000 Y=0.76060000 Z=0.19060000 MULT= 2 ISPLIT= 8 -23: X=0.72680000 Y=0.23940000 Z=0.69060000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.50930000 Y=0.11480000 Z=0.59450000 MULT= 2 ISPLIT= 8 -24: X=0.49070000 Y=0.88520000 Z=0.09450000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -25: X=0.23570000 Y=0.52240000 Z=0.09070000 MULT= 2 ISPLIT= 8 -25: X=0.76430000 Y=0.47760000 Z=0.59070000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000