P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.732640 8.074800 16.279991 90.000000 90.000000 90.000000 ATOM -1: X=0.25255000 Y=0.25000000 Z=0.38018000 MULT= 4 ISPLIT=15 -1: X=0.74745000 Y=0.75000000 Z=0.61982000 -1: X=0.75255000 Y=0.25000000 Z=0.11982000 -1: X=0.24745000 Y=0.75000000 Z=0.88018000 Th NPT= 781 R0=.000005000 RMT= 2.00000 Z: 90.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.14030000 Y=0.25000000 Z=0.06980000 MULT= 4 ISPLIT=15 -2: X=0.85970000 Y=0.75000000 Z=0.93020000 -2: X=0.64030000 Y=0.25000000 Z=0.43020000 -2: X=0.35970000 Y=0.75000000 Z=0.56980000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.02970000 Y=0.25000000 Z=0.66620000 MULT= 4 ISPLIT=15 -3: X=0.97030000 Y=0.75000000 Z=0.33380000 -3: X=0.52970000 Y=0.25000000 Z=0.83380000 -3: X=0.47030000 Y=0.75000000 Z=0.16620000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000