CXY LATTICE,NONEQUIV.ATOMS 13 36 Cmc21 MODE OF CALC=RELA unit=bohr 6.096257 10.561679 59.904318 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.33400000 Z=0.02990000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.66600000 Z=0.52990000 Al NPT= 781 R0=.000100000 RMT= 1.80 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.10850000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.60850000 Al NPT= 781 R0=.000100000 RMT= 1.80 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.33300000 Z=0.18440000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.66700000 Z=0.68440000 Al NPT= 781 R0=.000100000 RMT= 1.80 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00100000 Z=0.26150000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.99900000 Z=0.76150000 Al NPT= 781 R0=.000100000 RMT= 1.80 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.33300000 Z=0.31660000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.66700000 Z=0.81660000 Al NPT= 781 R0=.000100000 RMT= 1.80 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.00100000 Z=0.39150000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.99900000 Z=0.89150000 Al NPT= 781 R0=.000100000 RMT= 1.80 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.33300000 Z=0.46590000 MULT= 2 ISPLIT= 8 -7: X=0.00000000 Y=0.66700000 Z=0.96590000 Al NPT= 781 R0=.000100000 RMT= 1.80 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.00000000 Y=0.00000000 Z=0.00090000 MULT= 2 ISPLIT= 8 -8: X=0.00000000 Y=0.00000000 Z=0.50090000 C NPT= 781 R0=.000100000 RMT= 1.68 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -9: X=0.00000000 Y=0.33300000 Z=0.24480000 MULT= 2 ISPLIT= 8 -9: X=0.00000000 Y=0.66700000 Z=0.74480000 C NPT= 781 R0=.000100000 RMT= 1.68 Z: 6.00000 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=0.00100000 Z=0.32670000 MULT= 2 ISPLIT= 8 -10: X=0.00000000 Y=0.99900000 Z=0.82670000 C NPT= 781 R0=.000100000 RMT= 1.68 Z: 6.00000 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=0.33300000 Z=0.09390000 MULT= 2 ISPLIT= 8 -11: X=0.00000000 Y=0.66700000 Z=0.59390000 N NPT= 781 R0=.000100000 RMT= 1.71 Z: 7.00000 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=0.00500000 Z=0.16860000 MULT= 2 ISPLIT= 8 -12: X=0.00000000 Y=0.99500000 Z=0.66860000 N NPT= 781 R0=.000100000 RMT= 1.71 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -13: X=0.00000000 Y=0.33300000 Z=0.40690000 MULT= 2 ISPLIT= 8 -13: X=0.00000000 Y=0.66700000 Z=0.90690000 N NPT= 781 R0=.000100000 RMT= 1.71 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000