P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 16.436838 7.798900 19.675829 90.000000 90.000000 90.000000 ATOM -1: X=0.11830000 Y=0.25000000 Z=0.12850000 MULT= 4 ISPLIT= 8 -1: X=0.88170000 Y=0.75000000 Z=0.87150000 -1: X=0.61830000 Y=0.25000000 Z=0.37150000 -1: X=0.38170000 Y=0.75000000 Z=0.62850000 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 ATOM -2: X=0.33460000 Y=0.25000000 Z=0.45180000 MULT= 4 ISPLIT= 8 -2: X=0.66540000 Y=0.75000000 Z=0.54820000 -2: X=0.83460000 Y=0.25000000 Z=0.04820000 -2: X=0.16540000 Y=0.75000000 Z=0.95180000 Se NPT= 781 R0=.000050000 RMT= 2.39 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.01560000 Y=0.25000000 Z=0.67350000 MULT= 4 ISPLIT= 8 -3: X=0.98440000 Y=0.75000000 Z=0.32650000 -3: X=0.51560000 Y=0.25000000 Z=0.82650000 -3: X=0.48440000 Y=0.75000000 Z=0.17350000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000