CXY LATTICE,NONEQUIV.ATOMS 9 64 Cmca MODE OF CALC=RELA unit=bohr 13.647413 22.517221 27.868925 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.41380000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.75000000 Y=0.58620000 Z=0.75000000 -1: X=0.25000000 Y=0.91380000 Z=0.25000000 -1: X=0.75000000 Y=0.08620000 Z=0.75000000 W NPT= 781 R0=.000005000 RMT= 1.77 Z: 74.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.25130000 Z=0.09600000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.74870000 Z=0.90400000 -2: X=0.00000000 Y=0.75130000 Z=0.40400000 -2: X=0.00000000 Y=0.24870000 Z=0.59600000 W NPT= 781 R0=.000005000 RMT= 1.77 Z: 74.00000 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=0.16890000 Z=0.33600000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.83110000 Z=0.66400000 -3: X=0.00000000 Y=0.66890000 Z=0.16400000 -3: X=0.00000000 Y=0.33110000 Z=0.83600000 Na NPT= 781 R0=.000100000 RMT= 2.16 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.25260000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.74740000 Y=0.00000000 Z=0.00000000 -4: X=0.25260000 Y=0.50000000 Z=0.50000000 -4: X=0.74740000 Y=0.50000000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.16 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.21680000 Y=0.25440000 Z=0.14870000 MULT= 8 ISPLIT= 8 -5: X=0.78320000 Y=0.74560000 Z=0.85130000 -5: X=0.21680000 Y=0.75440000 Z=0.35130000 -5: X=0.78320000 Y=0.24560000 Z=0.64870000 -5: X=0.78320000 Y=0.25440000 Z=0.14870000 -5: X=0.21680000 Y=0.74560000 Z=0.85130000 -5: X=0.78320000 Y=0.75440000 Z=0.35130000 -5: X=0.21680000 Y=0.24560000 Z=0.64870000 O NPT= 781 R0=.000100000 RMT= 1.52 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 -6: X=0.31180000 Y=0.00930000 Z=0.16500000 MULT= 8 ISPLIT= 8 -6: X=0.68820000 Y=0.99070000 Z=0.83500000 -6: X=0.31180000 Y=0.50930000 Z=0.33500000 -6: X=0.68820000 Y=0.49070000 Z=0.66500000 -6: X=0.68820000 Y=0.00930000 Z=0.16500000 -6: X=0.31180000 Y=0.99070000 Z=0.83500000 -6: X=0.68820000 Y=0.50930000 Z=0.33500000 -6: X=0.31180000 Y=0.49070000 Z=0.66500000 O NPT= 781 R0=.000100000 RMT= 1.52 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=0.00000000 Y=0.16530000 Z=0.49200000 MULT= 4 ISPLIT= 8 -7: X=0.00000000 Y=0.83470000 Z=0.50800000 -7: X=0.00000000 Y=0.66530000 Z=0.00800000 -7: X=0.00000000 Y=0.33470000 Z=0.99200000 O NPT= 781 R0=.000100000 RMT= 1.52 Z: 8.00000 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=0.37980000 Z=0.27090000 MULT= 4 ISPLIT= 8 -8: X=0.00000000 Y=0.62020000 Z=0.72910000 -8: X=0.00000000 Y=0.87980000 Z=0.22910000 -8: X=0.00000000 Y=0.12020000 Z=0.77090000 O NPT= 781 R0=.000100000 RMT= 1.52 Z: 8.00000 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=0.11570000 Z=0.01760000 MULT= 4 ISPLIT= 8 -9: X=0.00000000 Y=0.88430000 Z=0.98240000 -9: X=0.00000000 Y=0.61570000 Z=0.48240000 -9: X=0.00000000 Y=0.38430000 Z=0.51760000 O NPT= 781 R0=.000100000 RMT= 1.52 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000