P LATTICE,NONEQUIV.ATOMS 8 85 P4/n MODE OF CALC=RELA unit=bohr 20.976338 20.976338 16.121254 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.12198000 MULT= 2 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.87802000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.62592000 MULT= 2 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.37408000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.23588000 Y=0.61246000 Z=0.12438000 MULT= 8 ISPLIT= 8 -3: X=0.76412000 Y=0.38754000 Z=0.87562000 -3: X=0.88754000 Y=0.23588000 Z=0.12438000 -3: X=0.11246000 Y=0.76412000 Z=0.87562000 -3: X=0.26412000 Y=0.88754000 Z=0.12438000 -3: X=0.73588000 Y=0.11246000 Z=0.87562000 -3: X=0.61246000 Y=0.26412000 Z=0.12438000 -3: X=0.38754000 Y=0.73588000 Z=0.87562000 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 -4: X=0.71326000 Y=0.10741000 Z=0.38110000 MULT= 8 ISPLIT= 8 -4: X=0.28674000 Y=0.89259000 Z=0.61890000 -4: X=0.39259000 Y=0.71326000 Z=0.38110000 -4: X=0.60741000 Y=0.28674000 Z=0.61890000 -4: X=0.78674000 Y=0.39259000 Z=0.38110000 -4: X=0.21326000 Y=0.60741000 Z=0.61890000 -4: X=0.10741000 Y=0.78674000 Z=0.38110000 -4: X=0.89259000 Y=0.21326000 Z=0.61890000 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 -5: X=0.04303000 Y=0.52319000 Z=0.34096000 MULT= 8 ISPLIT= 8 -5: X=0.95697000 Y=0.47681000 Z=0.65904000 -5: X=0.97681000 Y=0.04303000 Z=0.34096000 -5: X=0.02319000 Y=0.95697000 Z=0.65904000 -5: X=0.45697000 Y=0.97681000 Z=0.34096000 -5: X=0.54303000 Y=0.02319000 Z=0.65904000 -5: X=0.52319000 Y=0.45697000 Z=0.34096000 -5: X=0.47681000 Y=0.54303000 Z=0.65904000 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 -6: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.50000000 Y=0.00000000 Z=0.00000000 -6: X=0.50000000 Y=0.50000000 Z=0.00000000 -6: X=0.00000000 Y=0.50000000 Z=0.00000000 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 -7: X=0.50472000 Y=0.19281000 Z=0.37730000 MULT= 8 ISPLIT= 8 -7: X=0.49528000 Y=0.80719000 Z=0.62270000 -7: X=0.30719000 Y=0.50472000 Z=0.37730000 -7: X=0.69281000 Y=0.49528000 Z=0.62270000 -7: X=0.99528000 Y=0.30719000 Z=0.37730000 -7: X=0.00472000 Y=0.69281000 Z=0.62270000 -7: X=0.19281000 Y=0.99528000 Z=0.37730000 -7: X=0.80719000 Y=0.00472000 Z=0.62270000 S NPT= 781 R0=.000100000 RMT= 2.04 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.01121000 Y=0.69169000 Z=0.13160000 MULT= 8 ISPLIT= 8 -8: X=0.98879000 Y=0.30831000 Z=0.86840000 -8: X=0.80831000 Y=0.01121000 Z=0.13160000 -8: X=0.19169000 Y=0.98879000 Z=0.86840000 -8: X=0.48879000 Y=0.80831000 Z=0.13160000 -8: X=0.51121000 Y=0.19169000 Z=0.86840000 -8: X=0.69169000 Y=0.48879000 Z=0.13160000 -8: X=0.30831000 Y=0.51121000 Z=0.86840000 S NPT= 781 R0=.000100000 RMT= 2.04 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000