P LATTICE,NONEQUIV.ATOMS 3 60 Pbcn MODE OF CALC=RELA unit=bohr 22.317666 10.847028 10.752542 90.000000 90.000000 90.000000 ATOM -1: X=0.37200000 Y=0.30900000 Z=0.05000000 MULT= 8 ISPLIT= 8 -1: X=0.62800000 Y=0.69100000 Z=0.95000000 -1: X=0.87200000 Y=0.80900000 Z=0.45000000 -1: X=0.12800000 Y=0.19100000 Z=0.55000000 -1: X=0.12800000 Y=0.80900000 Z=0.05000000 -1: X=0.87200000 Y=0.19100000 Z=0.95000000 -1: X=0.62800000 Y=0.30900000 Z=0.45000000 -1: X=0.37200000 Y=0.69100000 Z=0.55000000 Bi NPT= 781 R0=.000005000 RMT= 2.19 Z: 83.00000 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=0.05600000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.94400000 Z=0.75000000 -2: X=0.50000000 Y=0.55600000 Z=0.25000000 -2: X=0.50000000 Y=0.44400000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.79 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.28500000 Y=0.41000000 Z=0.38800000 MULT= 8 ISPLIT= 8 -3: X=0.71500000 Y=0.59000000 Z=0.61200000 -3: X=0.78500000 Y=0.91000000 Z=0.11200000 -3: X=0.21500000 Y=0.09000000 Z=0.88800000 -3: X=0.21500000 Y=0.91000000 Z=0.38800000 -3: X=0.78500000 Y=0.09000000 Z=0.61200000 -3: X=0.71500000 Y=0.41000000 Z=0.11200000 -3: X=0.28500000 Y=0.59000000 Z=0.88800000 O NPT= 781 R0=.000100000 RMT= 1.79 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000