P LATTICE,NONEQUIV.ATOMS 2 55 Pbam MODE OF CALC=RELA unit=bohr 11.579864 21.975625 9.373420 90.000000 90.000000 90.000000 ATOM -1: X=0.16970000 Y=0.36220000 Z=0.50000000 MULT= 4 ISPLIT= 8 -1: X=0.83030000 Y=0.63780000 Z=0.50000000 -1: X=0.33030000 Y=0.86220000 Z=0.50000000 -1: X=0.66970000 Y=0.13780000 Z=0.50000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.13420000 Y=0.09640000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.86580000 Y=0.90360000 Z=0.00000000 -2: X=0.36580000 Y=0.59640000 Z=0.00000000 -2: X=0.63420000 Y=0.40360000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000