P LATTICE,NONEQUIV.ATOMS 8 60 Pbcn MODE OF CALC=RELA unit=bohr 19.747638 26.342782 19.492525 90.000000 90.000000 90.000000 ATOM -1: X=0.26100000 Y=0.49600000 Z=0.07000000 MULT= 8 ISPLIT= 8 -1: X=0.73900000 Y=0.50400000 Z=0.93000000 -1: X=0.76100000 Y=0.99600000 Z=0.43000000 -1: X=0.23900000 Y=0.00400000 Z=0.57000000 -1: X=0.23900000 Y=0.99600000 Z=0.07000000 -1: X=0.76100000 Y=0.00400000 Z=0.93000000 -1: X=0.73900000 Y=0.49600000 Z=0.43000000 -1: X=0.26100000 Y=0.50400000 Z=0.57000000 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=0.00000000 Y=0.70900000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.29100000 Z=0.75000000 -2: X=0.50000000 Y=0.20900000 Z=0.25000000 -2: X=0.50000000 Y=0.79100000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.18100000 Y=0.26600000 Z=0.26200000 MULT= 8 ISPLIT= 8 -3: X=0.81900000 Y=0.73400000 Z=0.73800000 -3: X=0.68100000 Y=0.76600000 Z=0.23800000 -3: X=0.31900000 Y=0.23400000 Z=0.76200000 -3: X=0.31900000 Y=0.76600000 Z=0.26200000 -3: X=0.68100000 Y=0.23400000 Z=0.73800000 -3: X=0.81900000 Y=0.26600000 Z=0.23800000 -3: X=0.18100000 Y=0.73400000 Z=0.76200000 P NPT= 781 R0=.000100000 RMT= 2.03 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.09600000 Y=0.29500000 Z=0.06400000 MULT= 8 ISPLIT= 8 -4: X=0.90400000 Y=0.70500000 Z=0.93600000 -4: X=0.59600000 Y=0.79500000 Z=0.43600000 -4: X=0.40400000 Y=0.20500000 Z=0.56400000 -4: X=0.40400000 Y=0.79500000 Z=0.06400000 -4: X=0.59600000 Y=0.20500000 Z=0.93600000 -4: X=0.90400000 Y=0.29500000 Z=0.43600000 -4: X=0.09600000 Y=0.70500000 Z=0.56400000 P NPT= 781 R0=.000100000 RMT= 2.03 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.08000000 Y=0.37500000 Z=0.38400000 MULT= 8 ISPLIT= 8 -5: X=0.92000000 Y=0.62500000 Z=0.61600000 -5: X=0.58000000 Y=0.87500000 Z=0.11600000 -5: X=0.42000000 Y=0.12500000 Z=0.88400000 -5: X=0.42000000 Y=0.87500000 Z=0.38400000 -5: X=0.58000000 Y=0.12500000 Z=0.61600000 -5: X=0.92000000 Y=0.37500000 Z=0.11600000 -5: X=0.08000000 Y=0.62500000 Z=0.88400000 P NPT= 781 R0=.000100000 RMT= 2.03 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.08200000 Y=0.12800000 Z=0.31600000 MULT= 8 ISPLIT= 8 -6: X=0.91800000 Y=0.87200000 Z=0.68400000 -6: X=0.58200000 Y=0.62800000 Z=0.18400000 -6: X=0.41800000 Y=0.37200000 Z=0.81600000 -6: X=0.41800000 Y=0.62800000 Z=0.31600000 -6: X=0.58200000 Y=0.37200000 Z=0.68400000 -6: X=0.91800000 Y=0.12800000 Z=0.18400000 -6: X=0.08200000 Y=0.87200000 Z=0.81600000 P NPT= 781 R0=.000100000 RMT= 2.03 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.01900000 Y=0.15800000 Z=0.00300000 MULT= 8 ISPLIT= 8 -7: X=0.98100000 Y=0.84200000 Z=0.99700000 -7: X=0.51900000 Y=0.65800000 Z=0.49700000 -7: X=0.48100000 Y=0.34200000 Z=0.50300000 -7: X=0.48100000 Y=0.65800000 Z=0.00300000 -7: X=0.51900000 Y=0.34200000 Z=0.99700000 -7: X=0.98100000 Y=0.15800000 Z=0.49700000 -7: X=0.01900000 Y=0.84200000 Z=0.50300000 P NPT= 781 R0=.000100000 RMT= 2.03 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.52200000 Z=0.25000000 MULT= 4 ISPLIT= 8 -8: X=0.00000000 Y=0.47800000 Z=0.75000000 -8: X=0.50000000 Y=0.02200000 Z=0.25000000 -8: X=0.50000000 Y=0.97800000 Z=0.75000000 P NPT= 781 R0=.000100000 RMT= 2.03 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000