P LATTICE,NONEQUIV.ATOMS 13 19 P212121 MODE OF CALC=RELA unit=bohr 13.874369 18.696950 30.753403 90.000000 90.000000 90.000000 ATOM -1: X=0.10910000 Y=0.05920000 Z=0.51230000 MULT= 4 ISPLIT= 8 -1: X=0.39090000 Y=0.94080000 Z=0.01230000 -1: X=0.60910000 Y=0.44080000 Z=0.48770000 -1: X=0.89090000 Y=0.55920000 Z=0.98770000 Se NPT= 781 R0=.000050000 RMT= 2.18 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.57460000 Y=0.11770000 Z=0.02420000 MULT= 4 ISPLIT= 8 -2: X=0.92540000 Y=0.88230000 Z=0.52420000 -2: X=0.07460000 Y=0.38230000 Z=0.97580000 -2: X=0.42540000 Y=0.61770000 Z=0.47580000 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.10150000 Y=0.08250000 Z=0.66620000 MULT= 4 ISPLIT= 8 -3: X=0.39850000 Y=0.91750000 Z=0.16620000 -3: X=0.60150000 Y=0.41750000 Z=0.33380000 -3: X=0.89850000 Y=0.58250000 Z=0.83380000 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.11030000 Y=0.03440000 Z=0.37210000 MULT= 4 ISPLIT= 8 -4: X=0.38970000 Y=0.96560000 Z=0.87210000 -4: X=0.61030000 Y=0.46560000 Z=0.62790000 -4: X=0.88970000 Y=0.53440000 Z=0.12790000 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.14050000 Y=0.06320000 Z=0.02430000 MULT= 4 ISPLIT= 8 -5: X=0.35950000 Y=0.93680000 Z=0.52430000 -5: X=0.64050000 Y=0.43680000 Z=0.97570000 -5: X=0.85950000 Y=0.56320000 Z=0.47570000 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.31560000 Y=0.27820000 Z=0.49540000 MULT= 4 ISPLIT= 8 -6: X=0.18440000 Y=0.72180000 Z=0.99540000 -6: X=0.81560000 Y=0.22180000 Z=0.50460000 -6: X=0.68440000 Y=0.77820000 Z=0.00460000 Cl NPT= 781 R0=.000100000 RMT= 1.97 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.60030000 Y=0.10150000 Z=0.33900000 MULT= 4 ISPLIT= 8 -7: X=0.89970000 Y=0.89850000 Z=0.83900000 -7: X=0.10030000 Y=0.39850000 Z=0.66100000 -7: X=0.39970000 Y=0.60150000 Z=0.16100000 S NPT= 781 R0=.000100000 RMT= 1.44 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=0.25300000 Y=0.66850000 Z=0.26130000 MULT= 4 ISPLIT= 8 -8: X=0.24700000 Y=0.33150000 Z=0.76130000 -8: X=0.75300000 Y=0.83150000 Z=0.73870000 -8: X=0.74700000 Y=0.16850000 Z=0.23870000 S NPT= 781 R0=.000100000 RMT= 1.44 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 -9: X=0.09970000 Y=0.40300000 Z=0.31670000 MULT= 4 ISPLIT= 8 -9: X=0.40030000 Y=0.59700000 Z=0.81670000 -9: X=0.59970000 Y=0.09700000 Z=0.68330000 -9: X=0.90030000 Y=0.90300000 Z=0.18330000 S NPT= 781 R0=.000100000 RMT= 1.44 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 -10: X=0.30370000 Y=0.30830000 Z=0.17340000 MULT= 4 ISPLIT= 8 -10: X=0.19630000 Y=0.69170000 Z=0.67340000 -10: X=0.80370000 Y=0.19170000 Z=0.82660000 -10: X=0.69630000 Y=0.80830000 Z=0.32660000 S NPT= 781 R0=.000100000 RMT= 1.44 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 -11: X=0.15090000 Y=0.55790000 Z=0.30920000 MULT= 4 ISPLIT= 8 -11: X=0.34910000 Y=0.44210000 Z=0.80920000 -11: X=0.65090000 Y=0.94210000 Z=0.69080000 -11: X=0.84910000 Y=0.05790000 Z=0.19080000 N NPT= 781 R0=.000100000 RMT= 1.44 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=0.17930000 Y=0.30340000 Z=0.24940000 MULT= 4 ISPLIT= 8 -12: X=0.32070000 Y=0.69660000 Z=0.74940000 -12: X=0.67930000 Y=0.19660000 Z=0.75060000 -12: X=0.82070000 Y=0.80340000 Z=0.25060000 N NPT= 781 R0=.000100000 RMT= 1.44 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=0.38640000 Y=0.44580000 Z=0.14710000 MULT= 4 ISPLIT= 8 -13: X=0.11360000 Y=0.55420000 Z=0.64710000 -13: X=0.88640000 Y=0.05420000 Z=0.85290000 -13: X=0.61360000 Y=0.94580000 Z=0.35290000 N NPT= 781 R0=.000100000 RMT= 1.44 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000