P LATTICE,NONEQUIV.ATOMS 2 58 Pnnm MODE OF CALC=RELA unit=bohr 8.110705 10.469083 6.513886 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 Na NPT= 781 R0=.000100000 RMT= 2.25 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=0.12430000 Y=0.42560000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.87570000 Y=0.57440000 Z=0.00000000 -2: X=0.37570000 Y=0.92560000 Z=0.50000000 -2: X=0.62430000 Y=0.07440000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.27 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000