P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 14.720967 8.239206 17.385480 90.000000 90.000000 90.000000 ATOM -1: X=0.25500000 Y=0.25000000 Z=0.37200000 MULT= 4 ISPLIT=15 -1: X=0.74500000 Y=0.75000000 Z=0.62800000 -1: X=0.75500000 Y=0.25000000 Z=0.12800000 -1: X=0.24500000 Y=0.75000000 Z=0.87200000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.03000000 Y=0.25000000 Z=0.66300000 MULT= 4 ISPLIT=15 -2: X=0.97000000 Y=0.75000000 Z=0.33700000 -2: X=0.53000000 Y=0.25000000 Z=0.83700000 -2: X=0.47000000 Y=0.75000000 Z=0.16300000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.14100000 Y=0.25000000 Z=0.06900000 MULT= 4 ISPLIT=15 -3: X=0.85900000 Y=0.75000000 Z=0.93100000 -3: X=0.64100000 Y=0.25000000 Z=0.43100000 -3: X=0.35900000 Y=0.75000000 Z=0.56900000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000