CXY LATTICE,NONEQUIV.ATOMS 6 63 Cmcm MODE OF CALC=RELA unit=bohr 7.574022 40.374377 20.074372 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.61876000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.38124000 Z=0.75000000 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 -2: X=0.00000000 Y=0.83967000 Z=0.25000000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.16033000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 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=0.20246000 Z=0.13869000 MULT= 4 ISPLIT=15 -3: X=0.00000000 Y=0.79754000 Z=0.86131000 -3: X=0.00000000 Y=0.20246000 Z=0.36131000 -3: X=0.00000000 Y=0.79754000 Z=0.63869000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 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=0.41471000 Z=0.01508000 MULT= 4 ISPLIT=15 -4: X=0.00000000 Y=0.58529000 Z=0.98492000 -4: X=0.00000000 Y=0.41471000 Z=0.48492000 -4: X=0.00000000 Y=0.58529000 Z=0.51508000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.02047000 Z=0.25000000 MULT= 2 ISPLIT=15 -5: X=0.00000000 Y=0.97953000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -6: X=0.00000000 Y=0.00000000 Z=0.50000000 Sc NPT= 781 R0=.000050000 RMT= 2.00000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000