P LATTICE,NONEQUIV.ATOMS 3 200 Pm-3 MODE OF CALC=RELA unit=bohr 7.810238 7.810238 7.810238 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Na NPT= 781 R0=.000100000 RMT= 2.17 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 2 Cl NPT= 781 R0=.000100000 RMT= 1.93 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.24800000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT= 8 -3: X=0.75200000 Y=0.00000000 Z=0.50000000 -3: X=0.50000000 Y=0.24800000 Z=0.00000000 -3: X=0.50000000 Y=0.75200000 Z=0.00000000 -3: X=0.00000000 Y=0.50000000 Z=0.24800000 -3: X=0.00000000 Y=0.50000000 Z=0.75200000 Cl NPT= 781 R0=.000100000 RMT= 1.93 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000