B LATTICE,NONEQUIV.ATOMS 9 87 I4/m MODE OF CALC=RELA unit=bohr 20.627684 20.627684 11.954974 90.000000 90.000000 90.000000 ATOM -1: X=0.28030000 Y=0.07540000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.71970000 Y=0.92460000 Z=0.00000000 -1: X=0.92460000 Y=0.28030000 Z=0.00000000 -1: X=0.07540000 Y=0.71970000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 1.42 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT=-2 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Na NPT= 781 R0=.000100000 RMT= 2.32 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -4: X=0.00000000 Y=0.50000000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.32 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.10870000 Y=0.23550000 Z=0.24380000 MULT= 8 ISPLIT= 8 -5: X=0.89130000 Y=0.76450000 Z=0.75620000 -5: X=0.76450000 Y=0.10870000 Z=0.24380000 -5: X=0.23550000 Y=0.89130000 Z=0.75620000 -5: X=0.89130000 Y=0.76450000 Z=0.24380000 -5: X=0.10870000 Y=0.23550000 Z=0.75620000 -5: X=0.23550000 Y=0.89130000 Z=0.24380000 -5: X=0.76450000 Y=0.10870000 Z=0.75620000 Li NPT= 781 R0=.000100000 RMT= 1.60 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.21610000 Y=0.42420000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.78390000 Y=0.57580000 Z=0.00000000 -6: X=0.57580000 Y=0.21610000 Z=0.00000000 -6: X=0.42420000 Y=0.78390000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 1.60 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.06340000 Y=0.33860000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.93660000 Y=0.66140000 Z=0.00000000 -7: X=0.66140000 Y=0.06340000 Z=0.00000000 -7: X=0.33860000 Y=0.93660000 Z=0.00000000 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 -8: X=0.39240000 Y=0.17490000 Z=0.00000000 MULT= 4 ISPLIT= 8 -8: X=0.60760000 Y=0.82510000 Z=0.00000000 -8: X=0.82510000 Y=0.39240000 Z=0.00000000 -8: X=0.17490000 Y=0.60760000 Z=0.00000000 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=0.19770000 Y=0.08600000 Z=0.21530000 MULT= 8 ISPLIT= 8 -9: X=0.80230000 Y=0.91400000 Z=0.78470000 -9: X=0.91400000 Y=0.19770000 Z=0.21530000 -9: X=0.08600000 Y=0.80230000 Z=0.78470000 -9: X=0.80230000 Y=0.91400000 Z=0.21530000 -9: X=0.19770000 Y=0.08600000 Z=0.78470000 -9: X=0.08600000 Y=0.80230000 Z=0.21530000 -9: X=0.91400000 Y=0.19770000 Z=0.78470000 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