P LATTICE,NONEQUIV.ATOMS 9 19 P212121 MODE OF CALC=RELA unit=bohr 9.912747 17.075754 18.767248 90.000000 90.000000 90.000000 ATOM -1: X=0.03635000 Y=0.21736000 Z=0.13588000 MULT= 4 ISPLIT= 8 -1: X=0.46365000 Y=0.78264000 Z=0.63588000 -1: X=0.53635000 Y=0.28264000 Z=0.86412000 -1: X=0.96365000 Y=0.71736000 Z=0.36412000 Y NPT= 781 R0=.000010000 RMT= 2.18 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.02011000 Y=0.10387000 Z=0.53881000 MULT= 4 ISPLIT= 8 -2: X=0.47989000 Y=0.89613000 Z=0.03881000 -2: X=0.52011000 Y=0.39613000 Z=0.46119000 -2: X=0.97989000 Y=0.60387000 Z=0.96119000 Y NPT= 781 R0=.000010000 RMT= 2.18 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.53831000 Y=0.00511000 Z=0.35240000 MULT= 4 ISPLIT= 8 -3: X=0.96169000 Y=0.99489000 Z=0.85240000 -3: X=0.03831000 Y=0.49489000 Z=0.64760000 -3: X=0.46169000 Y=0.50511000 Z=0.14760000 Te NPT= 781 R0=.000010000 RMT= 1.91 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33230000 Y=0.05180000 Z=0.20180000 MULT= 4 ISPLIT= 8 -4: X=0.16770000 Y=0.94820000 Z=0.70180000 -4: X=0.83230000 Y=0.44820000 Z=0.79820000 -4: X=0.66770000 Y=0.55180000 Z=0.29820000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -5: X=0.31080000 Y=0.36000000 Z=0.26100000 MULT= 4 ISPLIT= 8 -5: X=0.18920000 Y=0.64000000 Z=0.76100000 -5: X=0.81080000 Y=0.14000000 Z=0.73900000 -5: X=0.68920000 Y=0.86000000 Z=0.23900000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -6: X=0.41310000 Y=0.15430000 Z=0.47130000 MULT= 4 ISPLIT= 8 -6: X=0.08690000 Y=0.84570000 Z=0.97130000 -6: X=0.91310000 Y=0.34570000 Z=0.52870000 -6: X=0.58690000 Y=0.65430000 Z=0.02870000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -7: X=0.18420000 Y=0.63980000 Z=0.17840000 MULT= 4 ISPLIT= 8 -7: X=0.31580000 Y=0.36020000 Z=0.67840000 -7: X=0.68420000 Y=0.86020000 Z=0.82160000 -7: X=0.81580000 Y=0.13980000 Z=0.32160000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -8: X=0.73170000 Y=0.38650000 Z=0.06970000 MULT= 4 ISPLIT= 8 -8: X=0.76830000 Y=0.61350000 Z=0.56970000 -8: X=0.23170000 Y=0.11350000 Z=0.93030000 -8: X=0.26830000 Y=0.88650000 Z=0.43030000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -9: X=0.25860000 Y=0.41470000 Z=0.00500000 MULT= 4 ISPLIT= 8 -9: X=0.24140000 Y=0.58530000 Z=0.50500000 -9: X=0.75860000 Y=0.08530000 Z=0.99500000 -9: X=0.74140000 Y=0.91470000 Z=0.49500000 O NPT= 781 R0=.000100000 RMT= 1.64 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000