CXZ LATTICE,NONEQUIV.ATOMS 15 5 B2 MODE OF CALC=RELA unit=bohr 33.253511 14.524435 10.848540 90.000000 90.000000 89.234000 ATOM -1: X=0.84290000 Y=0.24570000 Z=0.00850000 MULT= 2 ISPLIT= 8 -1: X=0.15710000 Y=0.75430000 Z=0.00850000 Y NPT= 781 R0=.000010000 RMT= 2.11 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=0.67210000 Y=0.49560000 Z=0.01300000 MULT= 2 ISPLIT= 8 -2: X=0.32790000 Y=0.50440000 Z=0.01300000 Sr NPT= 781 R0=.000010000 RMT= 2.11 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.65900000 Y=0.03240000 Z=0.03320000 MULT= 2 ISPLIT= 8 -3: X=0.34100000 Y=0.96760000 Z=0.03320000 Sr NPT= 781 R0=.000010000 RMT= 2.11 Z: 38.00000 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=0.96940000 MULT= 1 ISPLIT= 8 Sr NPT= 781 R0=.000010000 RMT= 2.11 Z: 38.00000 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=0.50000000 Z=0.91100000 MULT= 1 ISPLIT= 8 Sr NPT= 781 R0=.000010000 RMT= 2.11 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.69000000 Y=0.24700000 Z=0.51900000 MULT= 2 ISPLIT= 8 -6: X=0.31000000 Y=0.75300000 Z=0.51900000 Al NPT= 781 R0=.000100000 RMT= 1.63 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 -7: X=0.98700000 Y=0.22700000 Z=0.47000000 MULT= 2 ISPLIT= 8 -7: X=0.01300000 Y=0.77300000 Z=0.47000000 Al NPT= 781 R0=.000100000 RMT= 1.63 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 -8: X=0.63500000 Y=0.04600000 Z=0.50000000 MULT= 2 ISPLIT= 8 -8: X=0.36500000 Y=0.95400000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.63 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=0.24400000 Y=0.23400000 Z=0.28800000 MULT= 2 ISPLIT= 8 -9: X=0.75600000 Y=0.76600000 Z=0.28800000 O NPT= 781 R0=.000100000 RMT= 1.63 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=0.76200000 Y=0.22600000 Z=0.28600000 MULT= 2 ISPLIT= 8 -10: X=0.23800000 Y=0.77400000 Z=0.28600000 O NPT= 781 R0=.000100000 RMT= 1.63 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=0.40600000 Y=0.25100000 Z=0.17700000 MULT= 2 ISPLIT= 8 -11: X=0.59400000 Y=0.74900000 Z=0.17700000 O NPT= 781 R0=.000100000 RMT= 1.63 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=0.95800000 Y=0.26700000 Z=0.18500000 MULT= 2 ISPLIT= 8 -12: X=0.04200000 Y=0.73300000 Z=0.18500000 O NPT= 781 R0=.000100000 RMT= 1.63 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 -13: X=0.57500000 Y=0.31900000 Z=0.09100000 MULT= 2 ISPLIT= 8 -13: X=0.42500000 Y=0.68100000 Z=0.09100000 O NPT= 781 R0=.000100000 RMT= 1.63 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 -14: X=0.65600000 Y=0.46300000 Z=0.49700000 MULT= 2 ISPLIT= 8 -14: X=0.34400000 Y=0.53700000 Z=0.49700000 O NPT= 781 R0=.000100000 RMT= 1.63 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 -15: X=0.00000000 Y=0.00000000 Z=0.45500000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000