B LATTICE,NONEQUIV.ATOMS 3 214 I4132 MODE OF CALC=RELA unit=bohr 23.817352 23.817352 23.817352 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.61559000 Z=0.63441000 MULT=12 ISPLIT=15 -1: X=0.63441000 Y=0.87500000 Z=0.88441000 -1: X=0.12500000 Y=0.38441000 Z=0.86559000 -1: X=0.63441000 Y=0.12500000 Z=0.61559000 -1: X=0.87500000 Y=0.88441000 Z=0.63441000 -1: X=0.86559000 Y=0.87500000 Z=0.11559000 -1: X=0.86559000 Y=0.12500000 Z=0.38441000 -1: X=0.87500000 Y=0.11559000 Z=0.86559000 -1: X=0.88441000 Y=0.63441000 Z=0.87500000 -1: X=0.61559000 Y=0.63441000 Z=0.12500000 -1: X=0.61559000 Y=0.36559000 Z=0.37500000 -1: X=0.38441000 Y=0.86559000 Z=0.12500000 I NPT= 781 R0=.000010000 RMT= 2.00000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.12500000 Y=0.11306000 Z=0.36306000 MULT=12 ISPLIT=15 -2: X=0.13694000 Y=0.87500000 Z=0.61306000 -2: X=0.12500000 Y=0.88694000 Z=0.13694000 -2: X=0.36306000 Y=0.12500000 Z=0.11306000 -2: X=0.87500000 Y=0.38694000 Z=0.36306000 -2: X=0.36306000 Y=0.87500000 Z=0.38694000 -2: X=0.87500000 Y=0.61306000 Z=0.13694000 -2: X=0.13694000 Y=0.12500000 Z=0.88694000 -2: X=0.61306000 Y=0.13694000 Z=0.87500000 -2: X=0.11306000 Y=0.36306000 Z=0.12500000 -2: X=0.88694000 Y=0.86306000 Z=0.37500000 -2: X=0.88694000 Y=0.13694000 Z=0.12500000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 4 ISPLIT=15 -3: X=0.12500000 Y=0.87500000 Z=0.37500000 -3: X=0.87500000 Y=0.37500000 Z=0.12500000 -3: X=0.37500000 Y=0.12500000 Z=0.87500000 Ge NPT= 781 R0=.000050000 RMT= 2.00000 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000