B LATTICE,NONEQUIV.ATOMS 7 122 I-42d MODE OF CALC=RELA unit=bohr 26.456166 26.456166 20.427940 90.000000 90.000000 90.000000 ATOM -1: X=0.23810000 Y=0.00610000 Z=0.14790000 MULT= 8 ISPLIT= 8 -1: X=0.00610000 Y=0.76190000 Z=0.85210000 -1: X=0.23810000 Y=0.49390000 Z=0.10210000 -1: X=0.76190000 Y=0.99390000 Z=0.14790000 -1: X=0.99390000 Y=0.26190000 Z=0.39790000 -1: X=0.99390000 Y=0.23810000 Z=0.85210000 -1: X=0.76190000 Y=0.50610000 Z=0.10210000 -1: X=0.00610000 Y=0.73810000 Z=0.39790000 P NPT= 781 R0=.000100000 RMT= 1.66 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 -2: X=0.30370000 Y=0.08900000 Z=0.05260000 MULT= 8 ISPLIT= 8 -2: X=0.08900000 Y=0.69630000 Z=0.94740000 -2: X=0.30370000 Y=0.41100000 Z=0.19740000 -2: X=0.69630000 Y=0.91100000 Z=0.05260000 -2: X=0.91100000 Y=0.19630000 Z=0.30260000 -2: X=0.91100000 Y=0.30370000 Z=0.94740000 -2: X=0.69630000 Y=0.58900000 Z=0.19740000 -2: X=0.08900000 Y=0.80370000 Z=0.30260000 C NPT= 781 R0=.000100000 RMT= 1.03 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.07730000 Y=0.16560000 Z=0.40660000 MULT= 8 ISPLIT= 8 -3: X=0.16560000 Y=0.92270000 Z=0.59340000 -3: X=0.07730000 Y=0.33440000 Z=0.84340000 -3: X=0.92270000 Y=0.83440000 Z=0.40660000 -3: X=0.83440000 Y=0.42270000 Z=0.65660000 -3: X=0.83440000 Y=0.07730000 Z=0.59340000 -3: X=0.92270000 Y=0.66560000 Z=0.84340000 -3: X=0.16560000 Y=0.57730000 Z=0.65660000 C NPT= 781 R0=.000100000 RMT= 1.03 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.05130000 Y=0.31500000 Z=0.26900000 MULT= 8 ISPLIT= 8 -4: X=0.31500000 Y=0.94870000 Z=0.73100000 -4: X=0.05130000 Y=0.18500000 Z=0.98100000 -4: X=0.94870000 Y=0.68500000 Z=0.26900000 -4: X=0.68500000 Y=0.44870000 Z=0.51900000 -4: X=0.68500000 Y=0.05130000 Z=0.73100000 -4: X=0.94870000 Y=0.81500000 Z=0.98100000 -4: X=0.31500000 Y=0.55130000 Z=0.51900000 C NPT= 781 R0=.000100000 RMT= 1.03 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.34290000 Y=0.14780000 Z=0.00320000 MULT= 8 ISPLIT= 8 -5: X=0.14780000 Y=0.65710000 Z=0.99680000 -5: X=0.34290000 Y=0.35220000 Z=0.24680000 -5: X=0.65710000 Y=0.85220000 Z=0.00320000 -5: X=0.85220000 Y=0.15710000 Z=0.25320000 -5: X=0.85220000 Y=0.34290000 Z=0.99680000 -5: X=0.65710000 Y=0.64780000 Z=0.24680000 -5: X=0.14780000 Y=0.84290000 Z=0.25320000 N NPT= 781 R0=.000100000 RMT= 1.08 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.12820000 Y=0.10220000 Z=0.42670000 MULT= 8 ISPLIT= 8 -6: X=0.10220000 Y=0.87180000 Z=0.57330000 -6: X=0.12820000 Y=0.39780000 Z=0.82330000 -6: X=0.87180000 Y=0.89780000 Z=0.42670000 -6: X=0.89780000 Y=0.37180000 Z=0.67670000 -6: X=0.89780000 Y=0.12820000 Z=0.57330000 -6: X=0.87180000 Y=0.60220000 Z=0.82330000 -6: X=0.10220000 Y=0.62820000 Z=0.67670000 N NPT= 781 R0=.000100000 RMT= 1.08 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.08960000 Y=0.14020000 Z=0.05730000 MULT= 8 ISPLIT= 8 -7: X=0.14020000 Y=0.91040000 Z=0.94270000 -7: X=0.08960000 Y=0.35980000 Z=0.19270000 -7: X=0.91040000 Y=0.85980000 Z=0.05730000 -7: X=0.85980000 Y=0.41040000 Z=0.30730000 -7: X=0.85980000 Y=0.08960000 Z=0.94270000 -7: X=0.91040000 Y=0.64020000 Z=0.19270000 -7: X=0.14020000 Y=0.58960000 Z=0.30730000 N NPT= 781 R0=.000100000 RMT= 1.08 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000