CXZ LATTICE,NONEQUIV.ATOMS 12 15 B2/b MODE OF CALC=RELA unit=bohr 31.802201 22.578448 18.415381 90.000000 90.000000 88.920000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.87900000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.12100000 Rb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 37.00000 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=0.28400000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.75000000 Z=0.71600000 Rb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.88700000 Y=0.52100000 Z=0.25300000 MULT= 4 ISPLIT=15 -3: X=0.11300000 Y=0.47900000 Z=0.74700000 -3: X=0.11300000 Y=0.97900000 Z=0.25300000 -3: X=0.88700000 Y=0.02100000 Z=0.74700000 Rb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.65700000 Y=0.02300000 Z=0.15400000 MULT= 4 ISPLIT=15 -4: X=0.34300000 Y=0.97700000 Z=0.84600000 -4: X=0.34300000 Y=0.47700000 Z=0.15400000 -4: X=0.65700000 Y=0.52300000 Z=0.84600000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.79100000 Y=0.12800000 Z=0.17200000 MULT= 4 ISPLIT=15 -5: X=0.20900000 Y=0.87200000 Z=0.82800000 -5: X=0.20900000 Y=0.37200000 Z=0.17200000 -5: X=0.79100000 Y=0.62800000 Z=0.82800000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.71000000 Y=0.08600000 Z=0.39300000 MULT= 4 ISPLIT=15 -6: X=0.29000000 Y=0.91400000 Z=0.60700000 -6: X=0.29000000 Y=0.41400000 Z=0.39300000 -6: X=0.71000000 Y=0.58600000 Z=0.60700000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.83500000 Y=0.17200000 Z=0.40900000 MULT= 4 ISPLIT=15 -7: X=0.16500000 Y=0.82800000 Z=0.59100000 -7: X=0.16500000 Y=0.32800000 Z=0.40900000 -7: X=0.83500000 Y=0.67200000 Z=0.59100000 S NPT= 781 R0=.000100000 RMT= 2.00000 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=0.74000000 Y=0.56200000 Z=0.04000000 MULT= 4 ISPLIT=15 -8: X=0.26000000 Y=0.43800000 Z=0.96000000 -8: X=0.26000000 Y=0.93800000 Z=0.04000000 -8: X=0.74000000 Y=0.06200000 Z=0.96000000 S NPT= 781 R0=.000100000 RMT= 2.00000 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=0.66600000 Y=0.21500000 Z=0.21700000 MULT= 4 ISPLIT=15 -9: X=0.33400000 Y=0.78500000 Z=0.78300000 -9: X=0.33400000 Y=0.28500000 Z=0.21700000 -9: X=0.66600000 Y=0.71500000 Z=0.78300000 S NPT= 781 R0=.000100000 RMT= 2.00000 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=0.91200000 Y=0.01800000 Z=0.13400000 MULT= 4 ISPLIT=15 -10: X=0.08800000 Y=0.98200000 Z=0.86600000 -10: X=0.08800000 Y=0.48200000 Z=0.13400000 -10: X=0.91200000 Y=0.51800000 Z=0.86600000 S NPT= 781 R0=.000100000 RMT= 2.00000 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 -11: X=0.53100000 Y=0.07100000 Z=0.03400000 MULT= 4 ISPLIT=15 -11: X=0.46900000 Y=0.92900000 Z=0.96600000 -11: X=0.46900000 Y=0.42900000 Z=0.03400000 -11: X=0.53100000 Y=0.57100000 Z=0.96600000 S NPT= 781 R0=.000100000 RMT= 2.00000 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 -12: X=0.84900000 Y=0.29800000 Z=0.07700000 MULT= 4 ISPLIT=15 -12: X=0.15100000 Y=0.70200000 Z=0.92300000 -12: X=0.15100000 Y=0.20200000 Z=0.07700000 -12: X=0.84900000 Y=0.79800000 Z=0.92300000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000