P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 15.023323 8.900610 15.911494 90.000000 90.000000 90.000000 ATOM -1: X=0.01100000 Y=0.25000000 Z=0.67400000 MULT= 4 ISPLIT= 8 -1: X=0.98900000 Y=0.75000000 Z=0.32600000 -1: X=0.51100000 Y=0.25000000 Z=0.82600000 -1: X=0.48900000 Y=0.75000000 Z=0.17400000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.15020000 Y=0.25000000 Z=0.07520000 MULT= 4 ISPLIT= 8 -2: X=0.84980000 Y=0.75000000 Z=0.92480000 -2: X=0.65020000 Y=0.25000000 Z=0.42480000 -2: X=0.34980000 Y=0.75000000 Z=0.57520000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.27720000 Y=0.25000000 Z=0.39420000 MULT= 4 ISPLIT= 8 -3: X=0.72280000 Y=0.75000000 Z=0.60580000 -3: X=0.77720000 Y=0.25000000 Z=0.10580000 -3: X=0.22280000 Y=0.75000000 Z=0.89420000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000