CXZ LATTICE,NONEQUIV.ATOMS 11 15 B2/b MODE OF CALC=RELA unit=bohr 16.278101 16.218008 56.094631 90.000000 90.000000 59.884000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.26509000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.73491000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 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 -2: X=0.00000000 Y=0.25000000 Z=0.48493000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.51507000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 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 -3: X=0.77740000 Y=0.19550000 Z=0.12498000 MULT= 4 ISPLIT= 8 -3: X=0.22260000 Y=0.80450000 Z=0.87502000 -3: X=0.22260000 Y=0.30450000 Z=0.12498000 -3: X=0.77740000 Y=0.69550000 Z=0.87502000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.82910000 Y=0.49207000 Z=0.19716000 MULT= 4 ISPLIT= 8 -4: X=0.17090000 Y=0.50793000 Z=0.80284000 -4: X=0.17090000 Y=0.00793000 Z=0.19716000 -4: X=0.82910000 Y=0.99207000 Z=0.80284000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.93519000 Y=0.06684000 Z=0.32596000 MULT= 4 ISPLIT= 8 -5: X=0.06481000 Y=0.93316000 Z=0.67404000 -5: X=0.06481000 Y=0.43316000 Z=0.32596000 -5: X=0.93519000 Y=0.56684000 Z=0.67404000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.74572000 Y=0.18730000 Z=0.23215000 MULT= 4 ISPLIT= 8 -6: X=0.25428000 Y=0.81270000 Z=0.76785000 -6: X=0.25428000 Y=0.31270000 Z=0.23215000 -6: X=0.74572000 Y=0.68730000 Z=0.76785000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.81704000 Y=0.18724000 Z=0.01786000 MULT= 4 ISPLIT= 8 -7: X=0.18296000 Y=0.81276000 Z=0.98214000 -7: X=0.18296000 Y=0.31276000 Z=0.01786000 -7: X=0.81704000 Y=0.68724000 Z=0.98214000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.74809000 Y=0.56680000 Z=0.07593000 MULT= 4 ISPLIT= 8 -8: X=0.25191000 Y=0.43320000 Z=0.92407000 -8: X=0.25191000 Y=0.93320000 Z=0.07593000 -8: X=0.74809000 Y=0.06680000 Z=0.92407000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.57120000 Y=0.00802000 Z=0.05278000 MULT= 4 ISPLIT= 8 -9: X=0.42880000 Y=0.99198000 Z=0.94722000 -9: X=0.42880000 Y=0.49198000 Z=0.05278000 -9: X=0.57120000 Y=0.50802000 Z=0.94722000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.68825000 Y=0.36518000 Z=0.18182000 MULT= 4 ISPLIT= 8 -10: X=0.31175000 Y=0.63482000 Z=0.81818000 -10: X=0.31175000 Y=0.13482000 Z=0.18182000 -10: X=0.68825000 Y=0.86518000 Z=0.81818000 P NPT= 781 R0=.000100000 RMT= 1.83 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.69668000 Y=0.36485000 Z=0.06816000 MULT= 4 ISPLIT= 8 -11: X=0.30332000 Y=0.63515000 Z=0.93184000 -11: X=0.30332000 Y=0.13515000 Z=0.06816000 -11: X=0.69668000 Y=0.86485000 Z=0.93184000 P NPT= 781 R0=.000100000 RMT= 1.83 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000