P LATTICE,NONEQUIV.ATOMS 12 57 Pbcm MODE OF CALC=RELA unit=bohr 22.482072 26.773640 19.175051 90.000000 90.000000 90.000000 ATOM -1: X=0.72319000 Y=0.44017000 Z=0.11535000 MULT= 8 ISPLIT=15 -1: X=0.27681000 Y=0.55983000 Z=0.88465000 -1: X=0.72319000 Y=0.44017000 Z=0.38465000 -1: X=0.27681000 Y=0.55983000 Z=0.61535000 -1: X=0.27681000 Y=0.94017000 Z=0.11535000 -1: X=0.72319000 Y=0.05983000 Z=0.88465000 -1: X=0.27681000 Y=0.94017000 Z=0.38465000 -1: X=0.72319000 Y=0.05983000 Z=0.61535000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.26648000 Y=0.10852000 Z=0.25000000 MULT= 4 ISPLIT=15 -2: X=0.73352000 Y=0.89148000 Z=0.75000000 -2: X=0.73352000 Y=0.60852000 Z=0.25000000 -2: X=0.26648000 Y=0.39148000 Z=0.75000000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.28991000 Y=0.39801000 Z=0.00314000 MULT= 8 ISPLIT=15 -3: X=0.71009000 Y=0.60199000 Z=0.99686000 -3: X=0.28991000 Y=0.39801000 Z=0.49686000 -3: X=0.71009000 Y=0.60199000 Z=0.50314000 -3: X=0.71009000 Y=0.89801000 Z=0.00314000 -3: X=0.28991000 Y=0.10199000 Z=0.99686000 -3: X=0.71009000 Y=0.89801000 Z=0.49686000 -3: X=0.28991000 Y=0.10199000 Z=0.50314000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.43118000 Y=0.00338000 Z=0.25000000 MULT= 4 ISPLIT=15 -4: X=0.56882000 Y=0.99662000 Z=0.75000000 -4: X=0.56882000 Y=0.50338000 Z=0.25000000 -4: X=0.43118000 Y=0.49662000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.68643000 Y=0.28980000 Z=0.25000000 MULT= 4 ISPLIT=15 -5: X=0.31357000 Y=0.71020000 Z=0.75000000 -5: X=0.31357000 Y=0.78980000 Z=0.25000000 -5: X=0.68643000 Y=0.21020000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.13377000 Y=0.85330000 Z=0.25000000 MULT= 4 ISPLIT=15 -6: X=0.86623000 Y=0.14670000 Z=0.75000000 -6: X=0.86623000 Y=0.35330000 Z=0.25000000 -6: X=0.13377000 Y=0.64670000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.11994000 Y=0.05663000 Z=0.08877000 MULT= 8 ISPLIT=15 -7: X=0.88006000 Y=0.94337000 Z=0.91123000 -7: X=0.11994000 Y=0.05663000 Z=0.41123000 -7: X=0.88006000 Y=0.94337000 Z=0.58877000 -7: X=0.88006000 Y=0.55663000 Z=0.08877000 -7: X=0.11994000 Y=0.44337000 Z=0.91123000 -7: X=0.88006000 Y=0.55663000 Z=0.41123000 -7: X=0.11994000 Y=0.44337000 Z=0.58877000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.17900000 Y=0.63465000 Z=0.06300000 MULT= 8 ISPLIT=15 -8: X=0.82100000 Y=0.36535000 Z=0.93700000 -8: X=0.17900000 Y=0.63465000 Z=0.43700000 -8: X=0.82100000 Y=0.36535000 Z=0.56300000 -8: X=0.82100000 Y=0.13465000 Z=0.06300000 -8: X=0.17900000 Y=0.86535000 Z=0.93700000 -8: X=0.82100000 Y=0.13465000 Z=0.43700000 -8: X=0.17900000 Y=0.86535000 Z=0.56300000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.04410000 Y=0.47030000 Z=0.25000000 MULT= 4 ISPLIT=15 -9: X=0.95590000 Y=0.52970000 Z=0.75000000 -9: X=0.95590000 Y=0.97030000 Z=0.25000000 -9: X=0.04410000 Y=0.02970000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.56750000 Y=0.11426000 Z=0.01580000 MULT= 8 ISPLIT=15 -10: X=0.43250000 Y=0.88574000 Z=0.98420000 -10: X=0.56750000 Y=0.11426000 Z=0.48420000 -10: X=0.43250000 Y=0.88574000 Z=0.51580000 -10: X=0.43250000 Y=0.61426000 Z=0.01580000 -10: X=0.56750000 Y=0.38574000 Z=0.98420000 -10: X=0.43250000 Y=0.61426000 Z=0.48420000 -10: X=0.56750000 Y=0.38574000 Z=0.51580000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.15130000 Y=0.24960000 Z=0.25000000 MULT= 4 ISPLIT=15 -11: X=0.84870000 Y=0.75040000 Z=0.75000000 -11: X=0.84870000 Y=0.74960000 Z=0.25000000 -11: X=0.15130000 Y=0.25040000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.40810000 Y=0.22860000 Z=0.25000000 MULT= 4 ISPLIT=15 -12: X=0.59190000 Y=0.77140000 Z=0.75000000 -12: X=0.59190000 Y=0.72860000 Z=0.25000000 -12: X=0.40810000 Y=0.27140000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000