P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 30.507739 20.067002 9.072575 90.000000 90.000000 90.000000 ATOM -1: X=0.12400000 Y=0.53000000 Z=0.19000000 MULT= 8 ISPLIT= 8 -1: X=0.87600000 Y=0.47000000 Z=0.81000000 -1: X=0.62400000 Y=0.53000000 Z=0.31000000 -1: X=0.37600000 Y=0.47000000 Z=0.69000000 -1: X=0.37600000 Y=0.03000000 Z=0.69000000 -1: X=0.62400000 Y=0.97000000 Z=0.31000000 -1: X=0.87600000 Y=0.03000000 Z=0.81000000 -1: X=0.12400000 Y=0.97000000 Z=0.19000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.29300000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.70700000 -2: X=0.50000000 Y=0.25000000 Z=0.20700000 -2: X=0.50000000 Y=0.75000000 Z=0.79300000 Te NPT= 781 R0=.000010000 RMT= 2.48 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=0.26500000 Y=0.25000000 Z=0.36000000 MULT= 4 ISPLIT= 8 -3: X=0.73500000 Y=0.75000000 Z=0.64000000 -3: X=0.76500000 Y=0.25000000 Z=0.14000000 -3: X=0.23500000 Y=0.75000000 Z=0.86000000 Te NPT= 781 R0=.000010000 RMT= 2.48 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=0.12500000 Y=0.25000000 Z=0.64900000 MULT= 4 ISPLIT= 8 -4: X=0.87500000 Y=0.75000000 Z=0.35100000 -4: X=0.62500000 Y=0.25000000 Z=0.85100000 -4: X=0.37500000 Y=0.75000000 Z=0.14900000 Te NPT= 781 R0=.000010000 RMT= 2.48 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000