B LATTICE,NONEQUIV.ATOMS 12 80 I41 MODE OF CALC=RELA unit=bohr 9.524220 9.524220 69.434207 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.50000000 Z=0.25000000 W NPT= 781 R0=.000005000 RMT= 1.77 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=0.00000000 Y=0.00000000 Z=0.15340000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.40340000 W NPT= 781 R0=.000005000 RMT= 1.77 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=0.00000000 Y=0.00000000 Z=0.84600000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.50000000 Z=0.09600000 W NPT= 781 R0=.000005000 RMT= 1.77 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 -4: X=0.00000000 Y=0.00000000 Z=0.32210000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.50000000 Z=0.57210000 Zr NPT= 781 R0=.000010000 RMT= 2.02 Z: 40.00000 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=0.50780000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.50000000 Z=0.75780000 Na NPT= 781 R0=.000100000 RMT= 2.13 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 -6: X=0.00000000 Y=0.00000000 Z=0.67430000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.50000000 Z=0.92430000 Na NPT= 781 R0=.000100000 RMT= 2.13 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=0.25800000 Y=0.64200000 Z=0.22300000 MULT= 4 ISPLIT= 8 -7: X=0.35800000 Y=0.75800000 Z=0.47300000 -7: X=0.74200000 Y=0.35800000 Z=0.22300000 -7: X=0.64200000 Y=0.24200000 Z=0.47300000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.26200000 Y=0.14300000 Z=0.02600000 MULT= 4 ISPLIT= 8 -8: X=0.85700000 Y=0.76200000 Z=0.27600000 -8: X=0.73800000 Y=0.85700000 Z=0.02600000 -8: X=0.14300000 Y=0.23800000 Z=0.27600000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.23700000 Y=0.18800000 Z=0.10600000 MULT= 4 ISPLIT= 8 -9: X=0.81200000 Y=0.73700000 Z=0.35600000 -9: X=0.76300000 Y=0.81200000 Z=0.10600000 -9: X=0.18800000 Y=0.26300000 Z=0.35600000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -10: X=0.22200000 Y=0.12600000 Z=0.18600000 MULT= 4 ISPLIT= 8 -10: X=0.87400000 Y=0.72200000 Z=0.43600000 -10: X=0.77800000 Y=0.87400000 Z=0.18600000 -10: X=0.12600000 Y=0.27800000 Z=0.43600000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -11: X=0.18500000 Y=0.70300000 Z=0.13900000 MULT= 4 ISPLIT= 8 -11: X=0.29700000 Y=0.68500000 Z=0.38900000 -11: X=0.81500000 Y=0.29700000 Z=0.13900000 -11: X=0.70300000 Y=0.31500000 Z=0.38900000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -12: X=0.25200000 Y=0.67200000 Z=0.06800000 MULT= 4 ISPLIT= 8 -12: X=0.32800000 Y=0.75200000 Z=0.31800000 -12: X=0.74800000 Y=0.32800000 Z=0.06800000 -12: X=0.67200000 Y=0.24800000 Z=0.31800000 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000