P LATTICE,NONEQUIV.ATOMS 2 58 Pnnm MODE OF CALC=RELA unit=bohr 7.294343 20.881474 6.330583 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 Pt NPT= 781 R0=.000005000 RMT= 2.40 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.32700000 Y=0.36800000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.67300000 Y=0.63200000 Z=0.00000000 -2: X=0.17300000 Y=0.86800000 Z=0.50000000 -2: X=0.82700000 Y=0.13200000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 1.96 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000