P LATTICE,NONEQUIV.ATOMS 4 58 Pnnm MODE OF CALC=RELA unit=bohr 10.564136 18.760445 7.722177 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Au NPT= 781 R0=.000005000 RMT= 2.07 Z: 79.00000 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=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 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 -3: X=0.22550000 Y=0.15630000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.77450000 Y=0.84370000 Z=0.00000000 -3: X=0.27450000 Y=0.65630000 Z=0.50000000 -3: X=0.72550000 Y=0.34370000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.69 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.57890000 Y=0.27000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.42110000 Y=0.73000000 Z=0.00000000 -4: X=0.92110000 Y=0.77000000 Z=0.50000000 -4: X=0.07890000 Y=0.23000000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.14 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000