CXZ LATTICE,NONEQUIV.ATOMS 60 9 Bb MODE OF CALC=RELA unit=bohr 42.642615 18.366059 20.761098 90.000000 90.000000 81.431000 ATOM -1: X=0.98210000 Y=0.01040000 Z=0.37320000 MULT= 2 ISPLIT=15 -1: X=0.98210000 Y=0.51040000 Z=0.62680000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.60250000 Y=0.14540000 Z=0.13240000 MULT= 2 ISPLIT=15 -2: X=0.60250000 Y=0.64540000 Z=0.86760000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.68950000 Y=0.77070000 Z=0.11560000 MULT= 2 ISPLIT=15 -3: X=0.68950000 Y=0.27070000 Z=0.88440000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.94810000 Y=0.23040000 Z=0.11800000 MULT= 2 ISPLIT=15 -4: X=0.94810000 Y=0.73040000 Z=0.88200000 Ti NPT= 781 R0=.000050000 RMT= 2.00000 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.53900000 Y=0.85240000 Z=0.10500000 MULT= 2 ISPLIT=15 -5: X=0.53900000 Y=0.35240000 Z=0.89500000 Ti NPT= 781 R0=.000050000 RMT= 2.00000 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.65360000 Y=0.43940000 Z=0.14700000 MULT= 2 ISPLIT=15 -6: X=0.65360000 Y=0.93940000 Z=0.85300000 Ti NPT= 781 R0=.000050000 RMT= 2.00000 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.83310000 Y=0.46440000 Z=0.24500000 MULT= 2 ISPLIT=15 -7: X=0.83310000 Y=0.96440000 Z=0.75500000 Ti NPT= 781 R0=.000050000 RMT= 2.00000 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.83180000 Y=0.46140000 Z=0.01800000 MULT= 2 ISPLIT=15 -8: X=0.83180000 Y=0.96140000 Z=0.98200000 Ti NPT= 781 R0=.000050000 RMT= 2.00000 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.84410000 Y=0.22140000 Z=0.10000000 MULT= 2 ISPLIT=15 -9: X=0.84410000 Y=0.72140000 Z=0.90000000 Al NPT= 781 R0=.000100000 RMT= 2.00000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.93320000 Y=0.42540000 Z=0.26300000 MULT= 2 ISPLIT=15 -10: X=0.93320000 Y=0.92540000 Z=0.73700000 Al NPT= 781 R0=.000100000 RMT= 2.00000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.57710000 Y=0.47640000 Z=0.37500000 MULT= 2 ISPLIT=15 -11: X=0.57710000 Y=0.97640000 Z=0.62500000 Al NPT= 781 R0=.000100000 RMT= 2.00000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.54180000 Y=0.28840000 Z=0.60210000 MULT= 2 ISPLIT=15 -12: X=0.54180000 Y=0.78840000 Z=0.39790000 Al NPT= 781 R0=.000100000 RMT= 2.00000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.63060000 Y=0.21340000 Z=0.49000000 MULT= 2 ISPLIT=15 -13: X=0.63060000 Y=0.71340000 Z=0.51000000 Al NPT= 781 R0=.000100000 RMT= 2.00000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.93450000 Y=0.43540000 Z=0.01100000 MULT= 2 ISPLIT=15 -14: X=0.93450000 Y=0.93540000 Z=0.98900000 Al NPT= 781 R0=.000100000 RMT= 2.00000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.51210000 Y=0.15740000 Z=0.38200000 MULT= 2 ISPLIT=15 -15: X=0.51210000 Y=0.65740000 Z=0.61800000 Al NPT= 781 R0=.000100000 RMT= 2.00000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.76540000 Y=0.24940000 Z=0.62100000 MULT= 2 ISPLIT=15 -16: X=0.76540000 Y=0.74940000 Z=0.37900000 Al NPT= 781 R0=.000100000 RMT= 2.00000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.73370000 Y=0.15840000 Z=0.25630000 MULT= 2 ISPLIT=15 -17: X=0.73370000 Y=0.65840000 Z=0.74370000 Al NPT= 781 R0=.000100000 RMT= 2.00000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.43290000 Y=0.17540000 Z=0.11100000 MULT= 2 ISPLIT=15 -18: X=0.43290000 Y=0.67540000 Z=0.88900000 Al NPT= 781 R0=.000100000 RMT= 2.00000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.64880000 Y=0.43940000 Z=0.63490000 MULT= 2 ISPLIT=15 -19: X=0.64880000 Y=0.93940000 Z=0.36510000 Al NPT= 781 R0=.000100000 RMT= 2.00000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.76710000 Y=0.00240000 Z=0.47670000 MULT= 2 ISPLIT=15 -20: X=0.76710000 Y=0.50240000 Z=0.52330000 Al NPT= 781 R0=.000100000 RMT= 2.00000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.83850000 Y=0.73840000 Z=0.13580000 MULT= 2 ISPLIT=15 -21: X=0.83850000 Y=0.23840000 Z=0.86420000 Al NPT= 781 R0=.000100000 RMT= 2.00000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.86080000 Y=0.20140000 Z=0.35710000 MULT= 2 ISPLIT=15 -22: X=0.86080000 Y=0.70140000 Z=0.64290000 Al NPT= 781 R0=.000100000 RMT= 2.00000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.34080000 Y=0.44140000 Z=0.24500000 MULT= 2 ISPLIT=15 -23: X=0.34080000 Y=0.94140000 Z=0.75500000 Al NPT= 781 R0=.000100000 RMT= 2.00000 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.99080000 Y=0.26140000 Z=0.00680000 MULT= 2 ISPLIT=15 -24: X=0.99080000 Y=0.76140000 Z=0.99320000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.00000000 Y=0.00000000 Z=0.12320000 MULT= 2 ISPLIT=15 -25: X=0.00000000 Y=0.50000000 Z=0.87680000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -26: X=0.89090000 Y=0.36180000 Z=0.11990000 MULT= 2 ISPLIT=15 -26: X=0.89090000 Y=0.86180000 Z=0.88010000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -27: X=0.89500000 Y=0.62040000 Z=0.00110000 MULT= 2 ISPLIT=15 -27: X=0.89500000 Y=0.12040000 Z=0.99890000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -28: X=0.89420000 Y=0.12590000 Z=0.25050000 MULT= 2 ISPLIT=15 -28: X=0.89420000 Y=0.62590000 Z=0.74950000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -29: X=0.98630000 Y=0.26340000 Z=0.24660000 MULT= 2 ISPLIT=15 -29: X=0.98630000 Y=0.76340000 Z=0.75340000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -30: X=0.59680000 Y=0.36690000 Z=0.49330000 MULT= 2 ISPLIT=15 -30: X=0.59680000 Y=0.86690000 Z=0.50670000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -31: X=0.49330000 Y=0.00540000 Z=0.13870000 MULT= 2 ISPLIT=15 -31: X=0.49330000 Y=0.50540000 Z=0.86130000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -32: X=0.58740000 Y=0.39710000 Z=0.00150000 MULT= 2 ISPLIT=15 -32: X=0.58740000 Y=0.89710000 Z=0.99850000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -33: X=0.59130000 Y=0.64240000 Z=0.13370000 MULT= 2 ISPLIT=15 -33: X=0.59130000 Y=0.14240000 Z=0.86630000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -34: X=0.58750000 Y=0.39440000 Z=0.73380000 MULT= 2 ISPLIT=15 -34: X=0.58750000 Y=0.89440000 Z=0.26620000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -35: X=0.98740000 Y=0.25170000 Z=0.50300000 MULT= 2 ISPLIT=15 -35: X=0.98740000 Y=0.75170000 Z=0.49700000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -36: X=0.58710000 Y=0.13960000 Z=0.61910000 MULT= 2 ISPLIT=15 -36: X=0.58710000 Y=0.63960000 Z=0.38090000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -37: X=0.59080000 Y=0.37170000 Z=0.24670000 MULT= 2 ISPLIT=15 -37: X=0.59080000 Y=0.87170000 Z=0.75330000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -38: X=0.59300000 Y=0.10990000 Z=0.36660000 MULT= 2 ISPLIT=15 -38: X=0.59300000 Y=0.60990000 Z=0.63340000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -39: X=0.99030000 Y=0.48640000 Z=0.12520000 MULT= 2 ISPLIT=15 -39: X=0.99030000 Y=0.98640000 Z=0.87480000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -40: X=0.49030000 Y=0.20890000 Z=0.23240000 MULT= 2 ISPLIT=15 -40: X=0.49030000 Y=0.70890000 Z=0.76760000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -41: X=0.38370000 Y=0.35940000 Z=0.37770000 MULT= 2 ISPLIT=15 -41: X=0.38370000 Y=0.85940000 Z=0.62230000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -42: X=0.68620000 Y=0.52340000 Z=0.25470000 MULT= 2 ISPLIT=15 -42: X=0.68620000 Y=0.02340000 Z=0.74530000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -43: X=0.67940000 Y=0.26540000 Z=0.12360000 MULT= 2 ISPLIT=15 -43: X=0.67940000 Y=0.76540000 Z=0.87640000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -44: X=0.68350000 Y=0.01930000 Z=0.01310000 MULT= 2 ISPLIT=15 -44: X=0.68350000 Y=0.51930000 Z=0.98690000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -45: X=0.69220000 Y=0.01140000 Z=0.49450000 MULT= 2 ISPLIT=15 -45: X=0.69220000 Y=0.51140000 Z=0.50550000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -46: X=0.68780000 Y=0.26240000 Z=0.36670000 MULT= 2 ISPLIT=15 -46: X=0.68780000 Y=0.76240000 Z=0.63330000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -47: X=0.68690000 Y=0.26510000 Z=0.62380000 MULT= 2 ISPLIT=15 -47: X=0.68690000 Y=0.76510000 Z=0.37620000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -48: X=0.39000000 Y=0.38130000 Z=0.13130000 MULT= 2 ISPLIT=15 -48: X=0.39000000 Y=0.88130000 Z=0.86870000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -49: X=0.39170000 Y=0.12440000 Z=0.24440000 MULT= 2 ISPLIT=15 -49: X=0.39170000 Y=0.62440000 Z=0.75560000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -50: X=0.88900000 Y=0.10620000 Z=0.49700000 MULT= 2 ISPLIT=15 -50: X=0.88900000 Y=0.60620000 Z=0.50300000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -51: X=0.78420000 Y=0.30800000 Z=0.00660000 MULT= 2 ISPLIT=15 -51: X=0.78420000 Y=0.80800000 Z=0.99340000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -52: X=0.78720000 Y=0.06240000 Z=0.08800000 MULT= 2 ISPLIT=15 -52: X=0.78720000 Y=0.56240000 Z=0.91200000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -53: X=0.28910000 Y=0.32740000 Z=0.25140000 MULT= 2 ISPLIT=15 -53: X=0.28910000 Y=0.82740000 Z=0.74860000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -54: X=0.68910000 Y=0.02330000 Z=0.24740000 MULT= 2 ISPLIT=15 -54: X=0.68910000 Y=0.52330000 Z=0.75260000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -55: X=0.78780000 Y=0.55050000 Z=0.12550000 MULT= 2 ISPLIT=15 -55: X=0.78780000 Y=0.05050000 Z=0.87450000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -56: X=0.78800000 Y=0.32530000 Z=0.48880000 MULT= 2 ISPLIT=15 -56: X=0.78800000 Y=0.82530000 Z=0.51120000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -57: X=0.79220000 Y=0.07870000 Z=0.35800000 MULT= 2 ISPLIT=15 -57: X=0.79220000 Y=0.57870000 Z=0.64200000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -58: X=0.78740000 Y=0.06530000 Z=0.61550000 MULT= 2 ISPLIT=15 -58: X=0.78740000 Y=0.56530000 Z=0.38450000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -59: X=0.78720000 Y=0.32440000 Z=0.26040000 MULT= 2 ISPLIT=15 -59: X=0.78720000 Y=0.82440000 Z=0.73960000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -60: X=0.88310000 Y=0.37910000 Z=0.36620000 MULT= 2 ISPLIT=15 -60: X=0.88310000 Y=0.87910000 Z=0.63380000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000