P LATTICE,NONEQUIV.ATOMS 13 33 Pna21 MODE OF CALC=RELA unit=bohr 40.241718 15.321899 20.223849 90.000000 90.000000 90.000000 ATOM -1: X=0.11580000 Y=0.41810000 Z=0.59500000 MULT= 4 ISPLIT= 8 -1: X=0.88420000 Y=0.58190000 Z=0.09500000 -1: X=0.38420000 Y=0.91810000 Z=0.09500000 -1: X=0.61580000 Y=0.08190000 Z=0.59500000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.01930000 Y=0.73660000 Z=0.35840000 MULT= 4 ISPLIT= 8 -2: X=0.98070000 Y=0.26340000 Z=0.85840000 -2: X=0.48070000 Y=0.23660000 Z=0.85840000 -2: X=0.51930000 Y=0.76340000 Z=0.35840000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.09940000 Y=0.55120000 Z=0.00280000 MULT= 4 ISPLIT= 8 -3: X=0.90060000 Y=0.44880000 Z=0.50280000 -3: X=0.40060000 Y=0.05120000 Z=0.50280000 -3: X=0.59940000 Y=0.94880000 Z=0.00280000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.22910000 Y=0.85450000 Z=0.33540000 MULT= 4 ISPLIT= 8 -4: X=0.77090000 Y=0.14550000 Z=0.83540000 -4: X=0.27090000 Y=0.35450000 Z=0.83540000 -4: X=0.72910000 Y=0.64550000 Z=0.33540000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.32610000 Y=0.41670000 Z=0.21890000 MULT= 4 ISPLIT= 8 -5: X=0.67390000 Y=0.58330000 Z=0.71890000 -5: X=0.17390000 Y=0.91670000 Z=0.71890000 -5: X=0.82610000 Y=0.08330000 Z=0.21890000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.12250000 Y=0.49550000 Z=0.34590000 MULT= 4 ISPLIT= 8 -6: X=0.87750000 Y=0.50450000 Z=0.84590000 -6: X=0.37750000 Y=0.99550000 Z=0.84590000 -6: X=0.62250000 Y=0.00450000 Z=0.34590000 I NPT= 781 R0=.000010000 RMT= 2.42 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.01160000 Y=0.79800000 Z=0.08440000 MULT= 4 ISPLIT= 8 -7: X=0.98840000 Y=0.20200000 Z=0.58440000 -7: X=0.48840000 Y=0.29800000 Z=0.58440000 -7: X=0.51160000 Y=0.70200000 Z=0.08440000 I NPT= 781 R0=.000010000 RMT= 2.42 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.24920000 Y=0.18830000 Z=0.12180000 MULT= 4 ISPLIT= 8 -8: X=0.75080000 Y=0.81170000 Z=0.62180000 -8: X=0.25080000 Y=0.68830000 Z=0.62180000 -8: X=0.74920000 Y=0.31170000 Z=0.12180000 I NPT= 781 R0=.000010000 RMT= 2.42 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.12190000 Y=0.00360000 Z=0.38940000 MULT= 4 ISPLIT= 8 -9: X=0.87810000 Y=0.99640000 Z=0.88940000 -9: X=0.37810000 Y=0.50360000 Z=0.88940000 -9: X=0.62190000 Y=0.49640000 Z=0.38940000 I NPT= 781 R0=.000010000 RMT= 2.42 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.29250000 Y=0.24540000 Z=0.50210000 MULT= 4 ISPLIT= 8 -10: X=0.70750000 Y=0.75460000 Z=0.00210000 -10: X=0.20750000 Y=0.74540000 Z=0.00210000 -10: X=0.79250000 Y=0.25460000 Z=0.50210000 I NPT= 781 R0=.000010000 RMT= 2.42 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.44510000 Y=0.20850000 Z=0.21560000 MULT= 4 ISPLIT= 8 -11: X=0.55490000 Y=0.79150000 Z=0.71560000 -11: X=0.05490000 Y=0.70850000 Z=0.71560000 -11: X=0.94510000 Y=0.29150000 Z=0.21560000 I NPT= 781 R0=.000010000 RMT= 2.42 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.15960000 Y=0.22970000 Z=0.77930000 MULT= 4 ISPLIT= 8 -12: X=0.84040000 Y=0.77030000 Z=0.27930000 -12: X=0.34040000 Y=0.72970000 Z=0.27930000 -12: X=0.65960000 Y=0.27030000 Z=0.77930000 Sb NPT= 781 R0=.000010000 RMT= 2.41 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.41650000 Y=0.72630000 Z=0.49450000 MULT= 4 ISPLIT= 8 -13: X=0.58350000 Y=0.27370000 Z=0.99450000 -13: X=0.08350000 Y=0.22630000 Z=0.99450000 -13: X=0.91650000 Y=0.77370000 Z=0.49450000 Sb NPT= 781 R0=.000010000 RMT= 2.41 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000