CXY LATTICE,NONEQUIV.ATOMS 11 20 C2221 MODE OF CALC=RELA unit=bohr 17.521163 25.135814 64.633358 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.17100000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.82900000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.29100000 Y=0.39700000 Z=0.25890000 MULT= 4 ISPLIT= 8 -2: X=0.70900000 Y=0.60300000 Z=0.75890000 -2: X=0.29100000 Y=0.60300000 Z=0.74110000 -2: X=0.70900000 Y=0.39700000 Z=0.24110000 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 -3: X=0.38800000 Y=0.12700000 Z=0.29350000 MULT= 4 ISPLIT= 8 -3: X=0.61200000 Y=0.87300000 Z=0.79350000 -3: X=0.38800000 Y=0.87300000 Z=0.70650000 -3: X=0.61200000 Y=0.12700000 Z=0.20650000 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=0.46500000 Y=0.34500000 Z=0.14480000 MULT= 4 ISPLIT= 8 -4: X=0.53500000 Y=0.65500000 Z=0.64480000 -4: X=0.46500000 Y=0.65500000 Z=0.85520000 -4: X=0.53500000 Y=0.34500000 Z=0.35520000 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=0.05000000 Y=0.36300000 Z=0.16260000 MULT= 4 ISPLIT= 8 -5: X=0.95000000 Y=0.63700000 Z=0.66260000 -5: X=0.05000000 Y=0.63700000 Z=0.83740000 -5: X=0.95000000 Y=0.36300000 Z=0.33740000 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=0.15700000 Y=0.12600000 Z=0.38300000 MULT= 4 ISPLIT= 8 -6: X=0.84300000 Y=0.87400000 Z=0.88300000 -6: X=0.15700000 Y=0.87400000 Z=0.61700000 -6: X=0.84300000 Y=0.12600000 Z=0.11700000 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 -7: X=0.23810000 Y=0.08400000 Z=0.14930000 MULT= 4 ISPLIT= 8 -7: X=0.76190000 Y=0.91600000 Z=0.64930000 -7: X=0.23810000 Y=0.91600000 Z=0.85070000 -7: X=0.76190000 Y=0.08400000 Z=0.35070000 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 -8: X=0.22310000 Y=0.41490000 Z=0.04740000 MULT= 4 ISPLIT= 8 -8: X=0.77690000 Y=0.58510000 Z=0.54740000 -8: X=0.22310000 Y=0.58510000 Z=0.95260000 -8: X=0.77690000 Y=0.41490000 Z=0.45260000 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 -9: X=0.07600000 Y=0.13000000 Z=0.02540000 MULT= 4 ISPLIT= 8 -9: X=0.92400000 Y=0.87000000 Z=0.52540000 -9: X=0.07600000 Y=0.87000000 Z=0.97460000 -9: X=0.92400000 Y=0.13000000 Z=0.47460000 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 -10: X=0.18600000 Y=0.38000000 Z=0.43290000 MULT= 4 ISPLIT= 8 -10: X=0.81400000 Y=0.62000000 Z=0.93290000 -10: X=0.18600000 Y=0.62000000 Z=0.56710000 -10: X=0.81400000 Y=0.38000000 Z=0.06710000 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 -11: X=0.47900000 Y=0.16800000 Z=0.05180000 MULT= 4 ISPLIT= 8 -11: X=0.52100000 Y=0.83200000 Z=0.55180000 -11: X=0.47900000 Y=0.83200000 Z=0.94820000 -11: X=0.52100000 Y=0.16800000 Z=0.44820000 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