P LATTICE,NONEQUIV.ATOMS 4 11 P21/m MODE OF CALC=RELA unit=bohr 9.169140 6.148413 18.044806 90.000000 90.000000 91.971000 ATOM -1: X=0.21142000 Y=0.21877000 Z=0.57801000 MULT= 4 ISPLIT= 8 -1: X=0.78858000 Y=0.78123000 Z=0.42199000 -1: X=0.78858000 Y=0.78123000 Z=0.07801000 -1: X=0.21142000 Y=0.21877000 Z=0.92199000 Ag NPT= 781 R0=.000010000 RMT= 2.27 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=0.02189000 Y=0.11000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.97811000 Y=0.89000000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.24 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 -3: X=0.38895000 Y=0.33011000 Z=0.13624000 MULT= 4 ISPLIT= 8 -3: X=0.61105000 Y=0.66989000 Z=0.86376000 -3: X=0.61105000 Y=0.66989000 Z=0.63624000 -3: X=0.38895000 Y=0.33011000 Z=0.36376000 O NPT= 781 R0=.000100000 RMT= 1.24 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=0.26660000 Y=0.26430000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.73340000 Y=0.73570000 Z=0.75000000 C NPT= 781 R0=.000100000 RMT= 1.12 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000