CXY LATTICE,NONEQUIV.ATOMS 9 64 Cmca MODE OF CALC=RELA unit=bohr 21.475982 21.499414 20.825349 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Ba NPT= 781 R0=.000010000 RMT= 2.00000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.01760000 Z=0.25000000 MULT= 4 ISPLIT=15 -2: X=0.75000000 Y=0.98240000 Z=0.75000000 -2: X=0.25000000 Y=0.51760000 Z=0.25000000 -2: X=0.75000000 Y=0.48240000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.00000 Z: 38.00000 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=0.25270000 Z=0.22340000 MULT= 4 ISPLIT=15 -3: X=0.00000000 Y=0.74730000 Z=0.77660000 -3: X=0.00000000 Y=0.75270000 Z=0.27660000 -3: X=0.00000000 Y=0.24730000 Z=0.72340000 Sr NPT= 781 R0=.000010000 RMT= 2.00000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.50000000 Z=0.50000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.25000000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT=15 -5: X=0.25000000 Y=0.75000000 Z=0.50000000 -5: X=0.75000000 Y=0.25000000 Z=0.00000000 -5: X=0.75000000 Y=0.75000000 Z=0.50000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.43290000 Z=0.33860000 MULT= 4 ISPLIT=15 -6: X=0.00000000 Y=0.56710000 Z=0.66140000 -6: X=0.00000000 Y=0.93290000 Z=0.16140000 -6: X=0.00000000 Y=0.06710000 Z=0.83860000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.12630000 Y=0.11790000 Z=0.07320000 MULT= 8 ISPLIT=15 -7: X=0.87370000 Y=0.88210000 Z=0.92680000 -7: X=0.12630000 Y=0.61790000 Z=0.42680000 -7: X=0.87370000 Y=0.38210000 Z=0.57320000 -7: X=0.87370000 Y=0.11790000 Z=0.07320000 -7: X=0.12630000 Y=0.88210000 Z=0.92680000 -7: X=0.87370000 Y=0.61790000 Z=0.42680000 -7: X=0.12630000 Y=0.38210000 Z=0.57320000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.16930000 Y=0.36250000 Z=0.11660000 MULT= 8 ISPLIT=15 -8: X=0.83070000 Y=0.63750000 Z=0.88340000 -8: X=0.16930000 Y=0.86250000 Z=0.38340000 -8: X=0.83070000 Y=0.13750000 Z=0.61660000 -8: X=0.83070000 Y=0.36250000 Z=0.11660000 -8: X=0.16930000 Y=0.63750000 Z=0.88340000 -8: X=0.83070000 Y=0.86250000 Z=0.38340000 -8: X=0.16930000 Y=0.13750000 Z=0.61660000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.35850000 Y=0.17430000 Z=0.12320000 MULT= 8 ISPLIT=15 -9: X=0.64150000 Y=0.82570000 Z=0.87680000 -9: X=0.35850000 Y=0.67430000 Z=0.37680000 -9: X=0.64150000 Y=0.32570000 Z=0.62320000 -9: X=0.64150000 Y=0.17430000 Z=0.12320000 -9: X=0.35850000 Y=0.82570000 Z=0.87680000 -9: X=0.64150000 Y=0.67430000 Z=0.37680000 -9: X=0.35850000 Y=0.32570000 Z=0.62320000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000