B LATTICE,NONEQUIV.ATOMS 11 80 I41 MODE OF CALC=RELA unit=bohr 26.316326 26.316326 16.484081 90.000000 90.000000 90.000000 ATOM -1: X=0.20887000 Y=0.10399000 Z=0.27900000 MULT= 4 ISPLIT= 8 -1: X=0.89601000 Y=0.70887000 Z=0.52900000 -1: X=0.79113000 Y=0.89601000 Z=0.27900000 -1: X=0.10399000 Y=0.29113000 Z=0.52900000 W NPT= 781 R0=.000005000 RMT= 1.86 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.20656000 Y=0.60482000 Z=0.00050000 MULT= 4 ISPLIT= 8 -2: X=0.39518000 Y=0.70656000 Z=0.25050000 -2: X=0.79344000 Y=0.39518000 Z=0.00050000 -2: X=0.60482000 Y=0.29344000 Z=0.25050000 W NPT= 781 R0=.000005000 RMT= 1.86 Z: 74.00000 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=0.32370000 Z=0.05580000 MULT= 4 ISPLIT= 8 -3: X=0.67630000 Y=0.59940000 Z=0.30580000 -3: X=0.90060000 Y=0.67630000 Z=0.05580000 -3: X=0.32370000 Y=0.40060000 Z=0.30580000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.18900000 Y=0.59880000 Z=0.48280000 MULT= 4 ISPLIT= 8 -4: X=0.40120000 Y=0.68900000 Z=0.73280000 -4: X=0.81100000 Y=0.40120000 Z=0.48280000 -4: X=0.59880000 Y=0.31100000 Z=0.73280000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.50270000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.50000000 Z=0.75270000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.50000000 Z=0.25000000 Na NPT= 781 R0=.000100000 RMT= 2.10 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.10200000 Y=0.09300000 Z=0.15700000 MULT= 4 ISPLIT= 8 -7: X=0.90700000 Y=0.60200000 Z=0.40700000 -7: X=0.89800000 Y=0.90700000 Z=0.15700000 -7: X=0.09300000 Y=0.39800000 Z=0.40700000 N NPT= 781 R0=.000100000 RMT= 1.53 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 -8: X=0.13300000 Y=0.53700000 Z=0.13200000 MULT= 4 ISPLIT= 8 -8: X=0.46300000 Y=0.63300000 Z=0.38200000 -8: X=0.86700000 Y=0.46300000 Z=0.13200000 -8: X=0.53700000 Y=0.36700000 Z=0.38200000 N NPT= 781 R0=.000100000 RMT= 1.53 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 -9: X=0.29900000 Y=0.18000000 Z=0.17200000 MULT= 4 ISPLIT= 8 -9: X=0.82000000 Y=0.79900000 Z=0.42200000 -9: X=0.70100000 Y=0.82000000 Z=0.17200000 -9: X=0.18000000 Y=0.20100000 Z=0.42200000 N NPT= 781 R0=.000100000 RMT= 1.53 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 -10: X=0.31500000 Y=0.63300000 Z=0.12500000 MULT= 4 ISPLIT= 8 -10: X=0.36700000 Y=0.81500000 Z=0.37500000 -10: X=0.68500000 Y=0.36700000 Z=0.12500000 -10: X=0.63300000 Y=0.18500000 Z=0.37500000 N NPT= 781 R0=.000100000 RMT= 1.53 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 -11: X=0.52000000 Y=0.22900000 Z=0.12100000 MULT= 4 ISPLIT= 8 -11: X=0.77100000 Y=0.02000000 Z=0.37100000 -11: X=0.48000000 Y=0.77100000 Z=0.12100000 -11: X=0.22900000 Y=0.98000000 Z=0.37100000 N NPT= 781 R0=.000100000 RMT= 1.53 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000