CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 7.070977 23.202057 37.359886 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.02000000 Z=0.10900000 MULT= 4 ISPLIT=15 -1: X=0.00000000 Y=0.98000000 Z=0.89100000 -1: X=0.00000000 Y=0.02000000 Z=0.39100000 -1: X=0.00000000 Y=0.98000000 Z=0.60900000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 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=0.24480000 Z=0.64540000 MULT= 4 ISPLIT=15 -2: X=0.00000000 Y=0.75520000 Z=0.35460000 -2: X=0.00000000 Y=0.24480000 Z=0.85460000 -2: X=0.00000000 Y=0.75520000 Z=0.14540000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 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=0.35770000 Z=0.01260000 MULT= 4 ISPLIT=15 -3: X=0.00000000 Y=0.64230000 Z=0.98740000 -3: X=0.00000000 Y=0.35770000 Z=0.48740000 -3: X=0.00000000 Y=0.64230000 Z=0.51260000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 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=0.43800000 Z=0.25000000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.56200000 Z=0.75000000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 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=0.14800000 Z=0.25000000 MULT= 2 ISPLIT=15 -5: X=0.00000000 Y=0.85200000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000