P LATTICE,NONEQUIV.ATOMS 12 26 Pmc21 MODE OF CALC=RELA unit=bohr 29.569868 10.491759 10.599663 90.000000 90.000000 90.000000 ATOM -1: X=0.25010000 Y=0.25320000 Z=0.73990000 MULT= 4 ISPLIT= 8 -1: X=0.74990000 Y=0.74680000 Z=0.23990000 -1: X=0.74990000 Y=0.25320000 Z=0.73990000 -1: X=0.25010000 Y=0.74680000 Z=0.23990000 Ag NPT= 781 R0=.000010000 RMT= 2.49 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.74660000 Z=0.26210000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.25340000 Z=0.76210000 Ag NPT= 781 R0=.000010000 RMT= 2.49 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.25760000 Z=0.72410000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.74240000 Z=0.22410000 Ag NPT= 781 R0=.000010000 RMT= 2.49 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.37480000 Y=0.24750000 Z=0.26680000 MULT= 4 ISPLIT= 8 -4: X=0.62520000 Y=0.75250000 Z=0.76680000 -4: X=0.62520000 Y=0.24750000 Z=0.26680000 -4: X=0.37480000 Y=0.75250000 Z=0.76680000 Nb NPT= 781 R0=.000010000 RMT= 1.82 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.12530000 Y=0.24159000 Z=0.22019000 MULT= 4 ISPLIT= 8 -5: X=0.87470000 Y=0.75841000 Z=0.72019000 -5: X=0.87470000 Y=0.24159000 Z=0.22019000 -5: X=0.12530000 Y=0.75841000 Z=0.72019000 Nb NPT= 781 R0=.000010000 RMT= 1.82 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.24790000 Y=0.29650000 Z=0.21700000 MULT= 4 ISPLIT= 8 -6: X=0.75210000 Y=0.70350000 Z=0.71700000 -6: X=0.75210000 Y=0.29650000 Z=0.21700000 -6: X=0.24790000 Y=0.70350000 Z=0.71700000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.50000000 Y=0.19600000 Z=0.20400000 MULT= 2 ISPLIT= 8 -7: X=0.50000000 Y=0.80400000 Z=0.70400000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.39430000 Y=0.51910000 Z=0.00570000 MULT= 4 ISPLIT= 8 -8: X=0.60570000 Y=0.48090000 Z=0.50570000 -8: X=0.60570000 Y=0.51910000 Z=0.00570000 -8: X=0.39430000 Y=0.48090000 Z=0.50570000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.35770000 Y=0.01640000 Z=0.96100000 MULT= 4 ISPLIT= 8 -9: X=0.64230000 Y=0.98360000 Z=0.46100000 -9: X=0.64230000 Y=0.01640000 Z=0.96100000 -9: X=0.35770000 Y=0.98360000 Z=0.46100000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00000000 Y=0.19100000 Z=0.24400000 MULT= 2 ISPLIT= 8 -10: X=0.00000000 Y=0.80900000 Z=0.74400000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -11: X=0.13390000 Y=0.04100000 Z=0.52000000 MULT= 4 ISPLIT= 8 -11: X=0.86610000 Y=0.95900000 Z=0.02000000 -11: X=0.86610000 Y=0.04100000 Z=0.52000000 -11: X=0.13390000 Y=0.95900000 Z=0.02000000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.11540000 Y=0.54270000 Z=0.44860000 MULT= 4 ISPLIT= 8 -12: X=0.88460000 Y=0.45730000 Z=0.94860000 -12: X=0.88460000 Y=0.54270000 Z=0.44860000 -12: X=0.11540000 Y=0.45730000 Z=0.94860000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000