P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 17.213515 11.094582 21.720512 90.000000 90.000000 90.000000 ATOM -1: X=0.01600000 Y=0.25000000 Z=0.68000000 MULT= 4 ISPLIT= 8 -1: X=0.98400000 Y=0.75000000 Z=0.32000000 -1: X=0.51600000 Y=0.25000000 Z=0.82000000 -1: X=0.48400000 Y=0.75000000 Z=0.18000000 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=0.15200000 Y=0.25000000 Z=0.06800000 MULT= 4 ISPLIT= 8 -2: X=0.84800000 Y=0.75000000 Z=0.93200000 -2: X=0.65200000 Y=0.25000000 Z=0.43200000 -2: X=0.34800000 Y=0.75000000 Z=0.56800000 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=0.24800000 Y=0.25000000 Z=0.38800000 MULT= 4 ISPLIT= 8 -3: X=0.75200000 Y=0.75000000 Z=0.61200000 -3: X=0.74800000 Y=0.25000000 Z=0.11200000 -3: X=0.25200000 Y=0.75000000 Z=0.88800000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000