CXY LATTICE,NONEQUIV.ATOMS 6 63 Cmcm MODE OF CALC=RELA unit=bohr 9.534613 22.601125 37.344768 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.45590000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.54410000 Z=0.75000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 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=0.04200000 Z=0.07190000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.95800000 Z=0.92810000 -2: X=0.00000000 Y=0.04200000 Z=0.42810000 -2: X=0.00000000 Y=0.95800000 Z=0.57190000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 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=0.62210000 Z=0.12980000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.37790000 Z=0.87020000 -3: X=0.00000000 Y=0.62210000 Z=0.37020000 -3: X=0.00000000 Y=0.37790000 Z=0.62980000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 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=0.14010000 Z=0.67470000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.85990000 Z=0.32530000 -4: X=0.00000000 Y=0.14010000 Z=0.82530000 -4: X=0.00000000 Y=0.85990000 Z=0.17470000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 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=0.15860000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.84140000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.33950000 Z=0.05230000 MULT= 4 ISPLIT= 8 -6: X=0.00000000 Y=0.66050000 Z=0.94770000 -6: X=0.00000000 Y=0.33950000 Z=0.44770000 -6: X=0.00000000 Y=0.66050000 Z=0.55230000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000