P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.228083 10.223418 18.330343 90.000000 90.000000 90.000000 ATOM -1: X=0.00800000 Y=0.25000000 Z=0.71400000 MULT= 4 ISPLIT= 8 -1: X=0.99200000 Y=0.75000000 Z=0.28600000 -1: X=0.50800000 Y=0.25000000 Z=0.78600000 -1: X=0.49200000 Y=0.75000000 Z=0.21400000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.21500000 Y=0.25000000 Z=0.08100000 MULT= 4 ISPLIT= 8 -2: X=0.78500000 Y=0.75000000 Z=0.91900000 -2: X=0.71500000 Y=0.25000000 Z=0.41900000 -2: X=0.28500000 Y=0.75000000 Z=0.58100000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.24500000 Y=0.25000000 Z=0.40800000 MULT= 4 ISPLIT= 8 -3: X=0.75500000 Y=0.75000000 Z=0.59200000 -3: X=0.74500000 Y=0.25000000 Z=0.09200000 -3: X=0.25500000 Y=0.75000000 Z=0.90800000 S NPT= 781 R0=.000100000 RMT= 2.50000 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000