CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 18.594905 15.121589 19.492525 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.62280000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.37720000 Z=0.75000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.20440000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.79560000 Y=0.00000000 Z=0.00000000 -2: X=0.20440000 Y=0.00000000 Z=0.50000000 -2: X=0.79560000 Y=0.00000000 Z=0.50000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 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=0.00760000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.99240000 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 -4: X=0.00000000 Y=0.30780000 Z=0.04610000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.69220000 Z=0.95390000 -4: X=0.00000000 Y=0.30780000 Z=0.45390000 -4: X=0.00000000 Y=0.69220000 Z=0.54610000 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=0.21640000 Y=0.29020000 Z=0.25000000 MULT= 4 ISPLIT= 8 -5: X=0.78360000 Y=0.70980000 Z=0.75000000 -5: X=0.78360000 Y=0.29020000 Z=0.25000000 -5: X=0.21640000 Y=0.70980000 Z=0.75000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000