CXY LATTICE,NONEQUIV.ATOMS 11 63 Cmcm MODE OF CALC=RELA unit=bohr 7.914740 46.948356 33.269762 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.13577000 Z=0.61733000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.86423000 Z=0.38267000 -1: X=0.00000000 Y=0.13577000 Z=0.88267000 -1: X=0.00000000 Y=0.86423000 Z=0.11733000 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 -2: X=0.00000000 Y=0.71912000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.28088000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 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 -4: X=0.00000000 Y=0.14844000 Z=0.10227000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.85156000 Z=0.89773000 -4: X=0.00000000 Y=0.14844000 Z=0.39773000 -4: X=0.00000000 Y=0.85156000 Z=0.60227000 Zn NPT= 781 R0=.000050000 RMT= 2.35 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 -5: X=0.00000000 Y=0.28286000 Z=0.53583000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.71714000 Z=0.46417000 -5: X=0.00000000 Y=0.28286000 Z=0.96417000 -5: X=0.00000000 Y=0.71714000 Z=0.03583000 Zn NPT= 781 R0=.000050000 RMT= 2.35 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 -6: X=0.00000000 Y=0.57194000 Z=0.16623000 MULT= 4 ISPLIT= 8 -6: X=0.00000000 Y=0.42806000 Z=0.83377000 -6: X=0.00000000 Y=0.57194000 Z=0.33377000 -6: X=0.00000000 Y=0.42806000 Z=0.66623000 Zn NPT= 781 R0=.000050000 RMT= 2.35 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 -7: X=0.00000000 Y=0.00631000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.00000000 Y=0.99369000 Z=0.75000000 Zn NPT= 781 R0=.000050000 RMT= 2.35 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.00000000 Y=0.25245000 Z=0.10497000 MULT= 4 ISPLIT= 8 -8: X=0.00000000 Y=0.74755000 Z=0.89503000 -8: X=0.00000000 Y=0.25245000 Z=0.39503000 -8: X=0.00000000 Y=0.74755000 Z=0.60497000 As NPT= 781 R0=.000050000 RMT= 2.22 Z: 33.00000 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=0.46937000 Z=0.18290000 MULT= 4 ISPLIT= 8 -9: X=0.00000000 Y=0.53063000 Z=0.81710000 -9: X=0.00000000 Y=0.46937000 Z=0.31710000 -9: X=0.00000000 Y=0.53063000 Z=0.68290000 As NPT= 781 R0=.000050000 RMT= 2.22 Z: 33.00000 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=0.61089000 Z=0.03892000 MULT= 4 ISPLIT= 8 -10: X=0.00000000 Y=0.38911000 Z=0.96108000 -10: X=0.00000000 Y=0.61089000 Z=0.46108000 -10: X=0.00000000 Y=0.38911000 Z=0.53892000 As NPT= 781 R0=.000050000 RMT= 2.22 Z: 33.00000 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=0.10990000 Z=0.25000000 MULT= 2 ISPLIT= 8 -11: X=0.00000000 Y=0.89010000 Z=0.75000000 As NPT= 781 R0=.000050000 RMT= 2.22 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000