CXY LATTICE,NONEQUIV.ATOMS 15 63 Cmcm MODE OF CALC=RELA unit=bohr 26.635123 19.379897 35.877962 90.000000 90.000000 90.000000 ATOM -1: X=0.18130000 Y=0.13810000 Z=0.02300000 MULT= 8 ISPLIT= 8 -1: X=0.81870000 Y=0.86190000 Z=0.97700000 -1: X=0.18130000 Y=0.13810000 Z=0.47700000 -1: X=0.81870000 Y=0.86190000 Z=0.52300000 -1: X=0.81870000 Y=0.13810000 Z=0.02300000 -1: X=0.18130000 Y=0.86190000 Z=0.97700000 -1: X=0.81870000 Y=0.13810000 Z=0.47700000 -1: X=0.18130000 Y=0.86190000 Z=0.52300000 Mg NPT= 781 R0=.000100000 RMT= 2.35 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.18870000 Y=0.10590000 Z=0.17940000 MULT= 8 ISPLIT= 8 -2: X=0.81130000 Y=0.89410000 Z=0.82060000 -2: X=0.18870000 Y=0.10590000 Z=0.32060000 -2: X=0.81130000 Y=0.89410000 Z=0.67940000 -2: X=0.81130000 Y=0.10590000 Z=0.17940000 -2: X=0.18870000 Y=0.89410000 Z=0.82060000 -2: X=0.81130000 Y=0.10590000 Z=0.32060000 -2: X=0.18870000 Y=0.89410000 Z=0.67940000 Al NPT= 781 R0=.000100000 RMT= 2.27 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 -3: X=0.20050000 Y=0.37970000 Z=0.11910000 MULT= 8 ISPLIT= 8 -3: X=0.79950000 Y=0.62030000 Z=0.88090000 -3: X=0.20050000 Y=0.37970000 Z=0.38090000 -3: X=0.79950000 Y=0.62030000 Z=0.61910000 -3: X=0.79950000 Y=0.37970000 Z=0.11910000 -3: X=0.20050000 Y=0.62030000 Z=0.88090000 -3: X=0.79950000 Y=0.37970000 Z=0.38090000 -3: X=0.20050000 Y=0.62030000 Z=0.61910000 Mg NPT= 781 R0=.000100000 RMT= 2.35 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.34300000 Y=0.16980000 Z=0.11180000 MULT= 8 ISPLIT= 8 -4: X=0.65700000 Y=0.83020000 Z=0.88820000 -4: X=0.34300000 Y=0.16980000 Z=0.38820000 -4: X=0.65700000 Y=0.83020000 Z=0.61180000 -4: X=0.65700000 Y=0.16980000 Z=0.11180000 -4: X=0.34300000 Y=0.83020000 Z=0.88820000 -4: X=0.65700000 Y=0.16980000 Z=0.38820000 -4: X=0.34300000 Y=0.83020000 Z=0.61180000 Zn NPT= 781 R0=.000050000 RMT= 2.41 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.40420000 Y=0.42070000 Z=0.11360000 MULT= 8 ISPLIT= 8 -5: X=0.59580000 Y=0.57930000 Z=0.88640000 -5: X=0.40420000 Y=0.42070000 Z=0.38640000 -5: X=0.59580000 Y=0.57930000 Z=0.61360000 -5: X=0.59580000 Y=0.42070000 Z=0.11360000 -5: X=0.40420000 Y=0.57930000 Z=0.88640000 -5: X=0.59580000 Y=0.42070000 Z=0.38640000 -5: X=0.40420000 Y=0.57930000 Z=0.61360000 Zn NPT= 781 R0=.000050000 RMT= 2.41 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.09230000 Y=0.28980000 Z=0.25000000 MULT= 4 ISPLIT= 8 -6: X=0.90770000 Y=0.71020000 Z=0.75000000 -6: X=0.90770000 Y=0.28980000 Z=0.25000000 -6: X=0.09230000 Y=0.71020000 Z=0.75000000 Zn NPT= 781 R0=.000050000 RMT= 2.41 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.31460000 Y=0.33450000 Z=0.25000000 MULT= 4 ISPLIT= 8 -7: X=0.68540000 Y=0.66550000 Z=0.75000000 -7: X=0.68540000 Y=0.33450000 Z=0.25000000 -7: X=0.31460000 Y=0.66550000 Z=0.75000000 Mg NPT= 781 R0=.000100000 RMT= 2.35 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.37310000 Y=0.04940000 Z=0.25000000 MULT= 4 ISPLIT= 8 -8: X=0.62690000 Y=0.95060000 Z=0.75000000 -8: X=0.62690000 Y=0.04940000 Z=0.25000000 -8: X=0.37310000 Y=0.95060000 Z=0.75000000 Mg NPT= 781 R0=.000100000 RMT= 2.35 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.17990000 Z=0.12400000 MULT= 4 ISPLIT= 8 -9: X=0.00000000 Y=0.82010000 Z=0.87600000 -9: X=0.00000000 Y=0.17990000 Z=0.37600000 -9: X=0.00000000 Y=0.82010000 Z=0.62400000 Mg NPT= 781 R0=.000100000 RMT= 2.35 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -10: X=0.00000000 Y=0.26410000 Z=0.68230000 MULT= 4 ISPLIT= 8 -10: X=0.00000000 Y=0.73590000 Z=0.31770000 -10: X=0.00000000 Y=0.26410000 Z=0.81770000 -10: X=0.00000000 Y=0.73590000 Z=0.18230000 Zn NPT= 781 R0=.000050000 RMT= 2.41 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -11: X=0.00000000 Y=0.28420000 Z=0.52350000 MULT= 4 ISPLIT= 8 -11: X=0.00000000 Y=0.71580000 Z=0.47650000 -11: X=0.00000000 Y=0.28420000 Z=0.97650000 -11: X=0.00000000 Y=0.71580000 Z=0.02350000 Mg NPT= 781 R0=.000100000 RMT= 2.35 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -12: X=0.00000000 Y=0.47820000 Z=0.11950000 MULT= 4 ISPLIT= 8 -12: X=0.00000000 Y=0.52180000 Z=0.88050000 -12: X=0.00000000 Y=0.47820000 Z=0.38050000 -12: X=0.00000000 Y=0.52180000 Z=0.61950000 Mg NPT= 781 R0=.000100000 RMT= 2.35 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -13: X=0.37180000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -13: X=0.62820000 Y=0.00000000 Z=0.00000000 -13: X=0.37180000 Y=0.00000000 Z=0.50000000 -13: X=0.62820000 Y=0.00000000 Z=0.50000000 Zn NPT= 781 R0=.000050000 RMT= 2.41 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -14: X=0.00000000 Y=0.00030000 Z=0.25000000 MULT= 2 ISPLIT= 8 -14: X=0.00000000 Y=0.99970000 Z=0.75000000 Mg NPT= 781 R0=.000100000 RMT= 2.35 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -15: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -15: X=0.00000000 Y=0.00000000 Z=0.50000000 Zn NPT= 781 R0=.000050000 RMT= 2.41 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000