CXY LATTICE,NONEQUIV.ATOMS 11 63 Cmcm MODE OF CALC=RELA unit=bohr 41.324531 25.095563 18.466404 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.59680000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.40320000 Z=0.75000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.38000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.62000000 Y=0.00000000 Z=0.00000000 -2: X=0.38000000 Y=0.00000000 Z=0.50000000 -2: X=0.62000000 Y=0.00000000 Z=0.50000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.41450000 Y=0.33960000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.58550000 Y=0.66040000 Z=0.75000000 -3: X=0.58550000 Y=0.33960000 Z=0.25000000 -3: X=0.41450000 Y=0.66040000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 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=0.22160000 Y=0.28050000 Z=0.08480000 MULT= 8 ISPLIT= 8 -4: X=0.77840000 Y=0.71950000 Z=0.91520000 -4: X=0.22160000 Y=0.28050000 Z=0.41520000 -4: X=0.77840000 Y=0.71950000 Z=0.58480000 -4: X=0.77840000 Y=0.28050000 Z=0.08480000 -4: X=0.22160000 Y=0.71950000 Z=0.91520000 -4: X=0.77840000 Y=0.28050000 Z=0.41520000 -4: X=0.22160000 Y=0.71950000 Z=0.58480000 P NPT= 781 R0=.000100000 RMT= 1.99 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.14990000 Z=0.08610000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.85010000 Z=0.91390000 -5: X=0.00000000 Y=0.14990000 Z=0.41390000 -5: X=0.00000000 Y=0.85010000 Z=0.58610000 P NPT= 781 R0=.000100000 RMT= 1.99 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.28000000 Y=0.22260000 Z=0.25000000 MULT= 4 ISPLIT= 8 -6: X=0.72000000 Y=0.77740000 Z=0.75000000 -6: X=0.72000000 Y=0.22260000 Z=0.25000000 -6: X=0.28000000 Y=0.77740000 Z=0.75000000 P NPT= 781 R0=.000100000 RMT= 1.99 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.17260000 Y=0.05870000 Z=0.25000000 MULT= 4 ISPLIT= 8 -7: X=0.82740000 Y=0.94130000 Z=0.75000000 -7: X=0.82740000 Y=0.05870000 Z=0.25000000 -7: X=0.17260000 Y=0.94130000 Z=0.75000000 P NPT= 781 R0=.000100000 RMT= 1.99 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.07430000 Y=0.25750000 Z=0.13480000 MULT= 8 ISPLIT= 8 -8: X=0.92570000 Y=0.74250000 Z=0.86520000 -8: X=0.07430000 Y=0.25750000 Z=0.36520000 -8: X=0.92570000 Y=0.74250000 Z=0.63480000 -8: X=0.92570000 Y=0.25750000 Z=0.13480000 -8: X=0.07430000 Y=0.74250000 Z=0.86520000 -8: X=0.92570000 Y=0.25750000 Z=0.36520000 -8: X=0.07430000 Y=0.74250000 Z=0.63480000 P NPT= 781 R0=.000100000 RMT= 1.99 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.15100000 Y=0.16090000 Z=0.07600000 MULT= 8 ISPLIT= 8 -9: X=0.84900000 Y=0.83910000 Z=0.92400000 -9: X=0.15100000 Y=0.16090000 Z=0.42400000 -9: X=0.84900000 Y=0.83910000 Z=0.57600000 -9: X=0.84900000 Y=0.16090000 Z=0.07600000 -9: X=0.15100000 Y=0.83910000 Z=0.92400000 -9: X=0.84900000 Y=0.16090000 Z=0.42400000 -9: X=0.15100000 Y=0.83910000 Z=0.57600000 P NPT= 781 R0=.000100000 RMT= 1.99 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.27030000 Y=0.06180000 Z=0.25000000 MULT= 4 ISPLIT= 8 -10: X=0.72970000 Y=0.93820000 Z=0.75000000 -10: X=0.72970000 Y=0.06180000 Z=0.25000000 -10: X=0.27030000 Y=0.93820000 Z=0.75000000 P NPT= 781 R0=.000100000 RMT= 1.99 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.00000000 Y=0.04550000 Z=0.25000000 MULT= 2 ISPLIT= 8 -11: X=0.00000000 Y=0.95450000 Z=0.75000000 P NPT= 781 R0=.000100000 RMT= 1.99 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000