B LATTICE,NONEQUIV.ATOMS 9 87 I4/m MODE OF CALC=RELA unit=bohr 20.853128 20.853128 12.050784 90.000000 90.000000 90.000000 ATOM -1: X=0.28530000 Y=0.07850000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.71470000 Y=0.92150000 Z=0.00000000 -1: X=0.92150000 Y=0.28530000 Z=0.00000000 -1: X=0.07850000 Y=0.71470000 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 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 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= 2.34 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=0.11630000 Y=0.24390000 Z=0.24180000 MULT= 8 ISPLIT= 8 -5: X=0.88370000 Y=0.75610000 Z=0.75820000 -5: X=0.75610000 Y=0.11630000 Z=0.24180000 -5: X=0.24390000 Y=0.88370000 Z=0.75820000 -5: X=0.88370000 Y=0.75610000 Z=0.24180000 -5: X=0.11630000 Y=0.24390000 Z=0.75820000 -5: X=0.24390000 Y=0.88370000 Z=0.24180000 -5: X=0.75610000 Y=0.11630000 Z=0.75820000 Li NPT= 781 R0=.000100000 RMT= 1.61 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=0.21080000 Y=0.42630000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.78920000 Y=0.57370000 Z=0.00000000 -6: X=0.57370000 Y=0.21080000 Z=0.00000000 -6: X=0.42630000 Y=0.78920000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 1.61 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=0.06120000 Y=0.33720000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.93880000 Y=0.66280000 Z=0.00000000 -7: X=0.66280000 Y=0.06120000 Z=0.00000000 -7: X=0.33720000 Y=0.93880000 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=0.40120000 Y=0.17120000 Z=0.00000000 MULT= 4 ISPLIT= 8 -8: X=0.59880000 Y=0.82880000 Z=0.00000000 -8: X=0.82880000 Y=0.40120000 Z=0.00000000 -8: X=0.17120000 Y=0.59880000 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=0.20610000 Y=0.09610000 Z=0.21460000 MULT= 8 ISPLIT= 8 -9: X=0.79390000 Y=0.90390000 Z=0.78540000 -9: X=0.90390000 Y=0.20610000 Z=0.21460000 -9: X=0.09610000 Y=0.79390000 Z=0.78540000 -9: X=0.79390000 Y=0.90390000 Z=0.21460000 -9: X=0.20610000 Y=0.09610000 Z=0.78540000 -9: X=0.09610000 Y=0.79390000 Z=0.21460000 -9: X=0.90390000 Y=0.20610000 Z=0.78540000 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