P LATTICE,NONEQUIV.ATOMS 2 61 Pbca MODE OF CALC=RELA unit=bohr 12.224638 15.592130 16.104246 90.000000 90.000000 90.000000 ATOM -1: X=0.05030000 Y=0.12380000 Z=0.13426000 MULT= 8 ISPLIT= 8 -1: X=0.94970000 Y=0.87620000 Z=0.86574000 -1: X=0.55030000 Y=0.12380000 Z=0.36574000 -1: X=0.44970000 Y=0.87620000 Z=0.63426000 -1: X=0.44970000 Y=0.62380000 Z=0.13426000 -1: X=0.55030000 Y=0.37620000 Z=0.86574000 -1: X=0.94970000 Y=0.62380000 Z=0.36574000 -1: X=0.05030000 Y=0.37620000 Z=0.63426000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.36020000 Y=0.42610000 Z=0.39610000 MULT= 8 ISPLIT= 8 -2: X=0.63980000 Y=0.57390000 Z=0.60390000 -2: X=0.86020000 Y=0.42610000 Z=0.10390000 -2: X=0.13980000 Y=0.57390000 Z=0.89610000 -2: X=0.13980000 Y=0.92610000 Z=0.39610000 -2: X=0.86020000 Y=0.07390000 Z=0.60390000 -2: X=0.63980000 Y=0.92610000 Z=0.10390000 -2: X=0.36020000 Y=0.07390000 Z=0.89610000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000