P LATTICE,NONEQUIV.ATOMS 3 14 P21/n MODE OF CALC=RELA unit=bohr 13.019079 12.448949 16.468963 90.000000 90.000000102.760000 ATOM -1: X=0.00380000 Y=0.26320000 Z=0.12750000 MULT= 4 ISPLIT= 8 -1: X=0.99620000 Y=0.73680000 Z=0.87250000 -1: X=0.49620000 Y=0.23680000 Z=0.62750000 -1: X=0.50380000 Y=0.76320000 Z=0.37250000 Pt NPT= 781 R0=.000005000 RMT= 1.99 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=0.27170000 Y=0.51510000 Z=0.42170000 MULT= 4 ISPLIT= 8 -2: X=0.72830000 Y=0.48490000 Z=0.57830000 -2: X=0.22830000 Y=0.98490000 Z=0.92170000 -2: X=0.77170000 Y=0.01510000 Z=0.07830000 I NPT= 781 R0=.000010000 RMT= 1.89 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.26720000 Y=0.04040000 Z=0.17270000 MULT= 4 ISPLIT= 8 -3: X=0.73280000 Y=0.95960000 Z=0.82730000 -3: X=0.23280000 Y=0.45960000 Z=0.67270000 -3: X=0.76720000 Y=0.54040000 Z=0.32730000 I NPT= 781 R0=.000010000 RMT= 1.89 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000