CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 7.713673 27.350006 19.775228 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.45505000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.54495000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.00000 Z: 47.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 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 -3: X=0.00000000 Y=0.74088000 Z=0.25000000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.25912000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 37.00000 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=0.06050000 Z=0.25000000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.93950000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 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=0.37620000 Z=0.03910000 MULT= 4 ISPLIT=15 -5: X=0.00000000 Y=0.62380000 Z=0.96090000 -5: X=0.00000000 Y=0.37620000 Z=0.46090000 -5: X=0.00000000 Y=0.62380000 Z=0.53910000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000