F LATTICE,NONEQUIV.ATOMS 9 216 F-43m MODE OF CALC=RELA unit=bohr 25.419651 25.419651 25.419651 90.000000 90.000000 90.000000 ATOM -1: X=0.20483000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=15 -1: X=0.00000000 Y=0.79517000 Z=0.00000000 -1: X=0.00000000 Y=0.20483000 Z=0.00000000 -1: X=0.79517000 Y=0.00000000 Z=0.00000000 -1: X=0.00000000 Y=0.00000000 Z=0.79517000 -1: X=0.00000000 Y=0.00000000 Z=0.20483000 Ba NPT= 781 R0=.000010000 RMT= 2.00000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.66357000 Y=0.66357000 Z=0.66357000 MULT= 4 ISPLIT=15 -2: X=0.66357000 Y=0.33643000 Z=0.33643000 -2: X=0.33643000 Y=0.33643000 Z=0.66357000 -2: X=0.33643000 Y=0.66357000 Z=0.33643000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.41661000 Y=0.41661000 Z=0.41661000 MULT= 4 ISPLIT=15 -3: X=0.41661000 Y=0.58339000 Z=0.58339000 -3: X=0.58339000 Y=0.58339000 Z=0.41661000 -3: X=0.58339000 Y=0.41661000 Z=0.58339000 Zn NPT= 781 R0=.000050000 RMT= 2.00000 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.08302000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT=15 -4: X=0.25000000 Y=0.91698000 Z=0.75000000 -4: X=0.25000000 Y=0.08302000 Z=0.25000000 -4: X=0.91698000 Y=0.75000000 Z=0.25000000 -4: X=0.75000000 Y=0.25000000 Z=0.91698000 -4: X=0.25000000 Y=0.25000000 Z=0.08302000 Zn NPT= 781 R0=.000050000 RMT= 2.00000 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -6: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT=15 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.15870000 Y=0.15870000 Z=0.15870000 MULT= 4 ISPLIT=15 -7: X=0.15870000 Y=0.84130000 Z=0.84130000 -7: X=0.84130000 Y=0.84130000 Z=0.15870000 -7: X=0.84130000 Y=0.15870000 Z=0.84130000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -8: X=0.83290000 Y=0.83290000 Z=0.83290000 MULT= 4 ISPLIT=15 -8: X=0.83290000 Y=0.16710000 Z=0.16710000 -8: X=0.16710000 Y=0.16710000 Z=0.83290000 -8: X=0.16710000 Y=0.83290000 Z=0.16710000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.16700000 Y=0.16700000 Z=0.50140000 MULT=12 ISPLIT=15 -9: X=0.16700000 Y=0.83300000 Z=0.49860000 -9: X=0.50140000 Y=0.16700000 Z=0.16700000 -9: X=0.83300000 Y=0.83300000 Z=0.50140000 -9: X=0.16700000 Y=0.49860000 Z=0.83300000 -9: X=0.83300000 Y=0.16700000 Z=0.49860000 -9: X=0.49860000 Y=0.83300000 Z=0.16700000 -9: X=0.83300000 Y=0.50140000 Z=0.83300000 -9: X=0.50140000 Y=0.83300000 Z=0.83300000 -9: X=0.83300000 Y=0.49860000 Z=0.16700000 -9: X=0.49860000 Y=0.16700000 Z=0.83300000 -9: X=0.16700000 Y=0.50140000 Z=0.16700000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000