P LATTICE,NONEQUIV.ATOMS 2 58 Pnnm MODE OF CALC=RELA unit=bohr 8.481091 8.566129 5.929961 90.000000 90.000000 90.000000 ATOM -1: X=0.28100000 Y=0.34800000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.71900000 Y=0.65200000 Z=0.00000000 -1: X=0.21900000 Y=0.84800000 Z=0.50000000 -1: X=0.78100000 Y=0.15200000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.67 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 -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.04 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000