P LATTICE,NONEQUIV.ATOMS 14 33 Pna21 MODE OF CALC=RELA unit=bohr 17.326899 39.623778 11.453630 90.000000 90.000000 90.000000 ATOM -1: X=0.11470000 Y=0.85780000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.88530000 Y=0.14220000 Z=0.75000000 -1: X=0.38530000 Y=0.35780000 Z=0.75000000 -1: X=0.61470000 Y=0.64220000 Z=0.25000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 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=0.38510000 Y=0.14030000 Z=0.24730000 MULT= 4 ISPLIT= 8 -2: X=0.61490000 Y=0.85970000 Z=0.74730000 -2: X=0.11490000 Y=0.64030000 Z=0.74730000 -2: X=0.88510000 Y=0.35970000 Z=0.24730000 Zn NPT= 781 R0=.000050000 RMT= 1.95 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 -3: X=0.41270000 Y=0.54110000 Z=0.22240000 MULT= 4 ISPLIT= 8 -3: X=0.58730000 Y=0.45890000 Z=0.72240000 -3: X=0.08730000 Y=0.04110000 Z=0.72240000 -3: X=0.91270000 Y=0.95890000 Z=0.22240000 S NPT= 781 R0=.000100000 RMT= 1.56 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 -4: X=0.18040000 Y=0.45330000 Z=0.80140000 MULT= 4 ISPLIT= 8 -4: X=0.81960000 Y=0.54670000 Z=0.30140000 -4: X=0.31960000 Y=0.95330000 Z=0.30140000 -4: X=0.68040000 Y=0.04670000 Z=0.80140000 S NPT= 781 R0=.000100000 RMT= 1.56 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 -5: X=0.14470000 Y=0.24860000 Z=0.72340000 MULT= 4 ISPLIT= 8 -5: X=0.85530000 Y=0.75140000 Z=0.22340000 -5: X=0.35530000 Y=0.74860000 Z=0.22340000 -5: X=0.64470000 Y=0.25140000 Z=0.72340000 S NPT= 781 R0=.000100000 RMT= 1.56 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 -6: X=0.38650000 Y=0.36320000 Z=0.26090000 MULT= 4 ISPLIT= 8 -6: X=0.61350000 Y=0.63680000 Z=0.76090000 -6: X=0.11350000 Y=0.86320000 Z=0.76090000 -6: X=0.88650000 Y=0.13680000 Z=0.26090000 S NPT= 781 R0=.000100000 RMT= 1.56 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 -7: X=0.29870000 Y=0.57700000 Z=0.39600000 MULT= 4 ISPLIT= 8 -7: X=0.70130000 Y=0.42300000 Z=0.89600000 -7: X=0.20130000 Y=0.07700000 Z=0.89600000 -7: X=0.79870000 Y=0.92300000 Z=0.39600000 C NPT= 781 R0=.000100000 RMT= 0.99 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.07400000 Y=0.42320000 Z=0.61540000 MULT= 4 ISPLIT= 8 -8: X=0.92600000 Y=0.57680000 Z=0.11540000 -8: X=0.42600000 Y=0.92320000 Z=0.11540000 -8: X=0.57400000 Y=0.07680000 Z=0.61540000 C NPT= 781 R0=.000100000 RMT= 0.99 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.41730000 Y=0.77810000 Z=0.46170000 MULT= 4 ISPLIT= 8 -9: X=0.58270000 Y=0.22190000 Z=0.96170000 -9: X=0.08270000 Y=0.27810000 Z=0.96170000 -9: X=0.91730000 Y=0.72190000 Z=0.46170000 C NPT= 781 R0=.000100000 RMT= 0.99 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.35400000 Y=0.28150000 Z=0.24010000 MULT= 4 ISPLIT= 8 -10: X=0.64600000 Y=0.71850000 Z=0.74010000 -10: X=0.14600000 Y=0.78150000 Z=0.74010000 -10: X=0.85400000 Y=0.21850000 Z=0.24010000 C NPT= 781 R0=.000100000 RMT= 0.99 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.27720000 Y=0.10270000 Z=0.01570000 MULT= 4 ISPLIT= 8 -11: X=0.72280000 Y=0.89730000 Z=0.51570000 -11: X=0.22280000 Y=0.60270000 Z=0.51570000 -11: X=0.77720000 Y=0.39730000 Z=0.01570000 N NPT= 781 R0=.000100000 RMT= 1.04 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.49470000 Y=0.09530000 Z=0.47160000 MULT= 4 ISPLIT= 8 -12: X=0.50530000 Y=0.90470000 Z=0.97160000 -12: X=0.00530000 Y=0.59530000 Z=0.97160000 -12: X=0.99470000 Y=0.40470000 Z=0.47160000 N NPT= 781 R0=.000100000 RMT= 1.04 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.01560000 Y=0.30640000 Z=0.09340000 MULT= 4 ISPLIT= 8 -13: X=0.98440000 Y=0.69360000 Z=0.59340000 -13: X=0.48440000 Y=0.80640000 Z=0.59340000 -13: X=0.51560000 Y=0.19360000 Z=0.09340000 N NPT= 781 R0=.000100000 RMT= 1.04 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.32940000 Y=0.23110000 Z=0.23530000 MULT= 4 ISPLIT= 8 -14: X=0.67060000 Y=0.76890000 Z=0.73530000 -14: X=0.17060000 Y=0.73110000 Z=0.73530000 -14: X=0.82940000 Y=0.26890000 Z=0.23530000 N NPT= 781 R0=.000100000 RMT= 1.04 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000