P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 30.144911 19.545437 8.777778 90.000000 90.000000 90.000000 ATOM -1: X=0.37740000 Y=0.52840000 Z=0.21330000 MULT= 8 ISPLIT= 8 -1: X=0.62260000 Y=0.47160000 Z=0.78670000 -1: X=0.87740000 Y=0.52840000 Z=0.28670000 -1: X=0.12260000 Y=0.47160000 Z=0.71330000 -1: X=0.12260000 Y=0.02840000 Z=0.71330000 -1: X=0.87740000 Y=0.97160000 Z=0.28670000 -1: X=0.62260000 Y=0.02840000 Z=0.78670000 -1: X=0.37740000 Y=0.97160000 Z=0.21330000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.02010000 Y=0.25000000 Z=0.19450000 MULT= 4 ISPLIT= 8 -2: X=0.97990000 Y=0.75000000 Z=0.80550000 -2: X=0.52010000 Y=0.25000000 Z=0.30550000 -2: X=0.47990000 Y=0.75000000 Z=0.69450000 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 ATOM -3: X=0.23910000 Y=0.25000000 Z=0.28440000 MULT= 4 ISPLIT= 8 -3: X=0.76090000 Y=0.75000000 Z=0.71560000 -3: X=0.73910000 Y=0.25000000 Z=0.21560000 -3: X=0.26090000 Y=0.75000000 Z=0.78440000 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 ATOM -4: X=0.37760000 Y=0.25000000 Z=0.68790000 MULT= 4 ISPLIT= 8 -4: X=0.62240000 Y=0.75000000 Z=0.31210000 -4: X=0.87760000 Y=0.25000000 Z=0.81210000 -4: X=0.12240000 Y=0.75000000 Z=0.18790000 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