CXY LATTICE,NONEQUIV.ATOMS 16 36 Cmc21 MODE OF CALC=RELA unit=bohr 14.659739 29.581773 32.660137 90.000000 90.000000 90.000000 ATOM -1: X=0.27506000 Y=0.07392000 Z=0.13089000 MULT= 4 ISPLIT= 8 -1: X=0.72494000 Y=0.92608000 Z=0.63089000 -1: X=0.72494000 Y=0.07392000 Z=0.13089000 -1: X=0.27506000 Y=0.92608000 Z=0.63089000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.27466000 Y=0.32467000 Z=0.35799000 MULT= 4 ISPLIT= 8 -2: X=0.72534000 Y=0.67533000 Z=0.85799000 -2: X=0.72534000 Y=0.32467000 Z=0.35799000 -2: X=0.27466000 Y=0.67533000 Z=0.85799000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.26488000 Z=0.70564000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.73512000 Z=0.20564000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 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=0.42425000 Z=0.06966000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.57575000 Z=0.56966000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 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=0.38516000 Z=0.47910000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.61484000 Z=0.97910000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.22249000 Y=0.01196000 Z=0.43843000 MULT= 4 ISPLIT= 8 -6: X=0.77751000 Y=0.98804000 Z=0.93843000 -6: X=0.77751000 Y=0.01196000 Z=0.43843000 -6: X=0.22249000 Y=0.98804000 Z=0.93843000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.01520000 Z=0.78540000 MULT= 2 ISPLIT= 8 -7: X=0.00000000 Y=0.98480000 Z=0.28540000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 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=0.06873000 Z=0.57610000 MULT= 2 ISPLIT= 8 -8: X=0.00000000 Y=0.93127000 Z=0.07610000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 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=0.47566000 Z=0.29818000 MULT= 2 ISPLIT= 8 -9: X=0.00000000 Y=0.52434000 Z=0.79818000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 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=0.13507000 Z=0.01240000 MULT= 2 ISPLIT= 8 -10: X=0.00000000 Y=0.86493000 Z=0.51240000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -11: X=0.27660000 Y=0.26249000 Z=0.05016000 MULT= 4 ISPLIT= 8 -11: X=0.72340000 Y=0.73751000 Z=0.55016000 -11: X=0.72340000 Y=0.26249000 Z=0.05016000 -11: X=0.27660000 Y=0.73751000 Z=0.55016000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.00000000 Y=0.22622000 Z=0.19460000 MULT= 2 ISPLIT= 8 -12: X=0.00000000 Y=0.77378000 Z=0.69460000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 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=0.67427000 Z=0.42101000 MULT= 2 ISPLIT= 8 -13: X=0.00000000 Y=0.32573000 Z=0.92101000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 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=0.18102000 Z=0.41525000 MULT= 2 ISPLIT= 8 -14: X=0.00000000 Y=0.81898000 Z=0.91525000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -15: X=0.25153000 Y=0.12952000 Z=0.29670000 MULT= 4 ISPLIT= 8 -15: X=0.74847000 Y=0.87048000 Z=0.79670000 -15: X=0.74847000 Y=0.12952000 Z=0.29670000 -15: X=0.25153000 Y=0.87048000 Z=0.79670000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.24712000 Y=0.38092000 Z=0.19438000 MULT= 4 ISPLIT= 8 -16: X=0.75288000 Y=0.61908000 Z=0.69438000 -16: X=0.75288000 Y=0.38092000 Z=0.19438000 -16: X=0.24712000 Y=0.61908000 Z=0.69438000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000