P LATTICE,NONEQUIV.ATOMS 3 14 P21/n MODE OF CALC=RELA unit=bohr 14.475302 9.958857 9.807679 90.000000 90.000000 99.470000 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 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.25900000 Z=0.29500000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.74100000 Z=0.70500000 -2: X=0.25000000 Y=0.24100000 Z=0.79500000 -2: X=0.75000000 Y=0.75900000 Z=0.20500000 P NPT= 781 R0=.000100000 RMT= 1.72 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.09700000 Y=0.39800000 Z=0.60300000 MULT= 4 ISPLIT= 8 -3: X=0.90300000 Y=0.60200000 Z=0.39700000 -3: X=0.40300000 Y=0.10200000 Z=0.10300000 -3: X=0.59700000 Y=0.89800000 Z=0.89700000 P NPT= 781 R0=.000100000 RMT= 1.72 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000