R LATTICE,NONEQUIV.ATOMS 15 160 R3m MODE OF CALC=RELA unit=bohr 6.065265 6.065265104.067407 90.000000 90.000000120.000000 ATOM -1: X=0.31480000 Y=0.31480000 Z=0.31480000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 1.82 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.93670000 Y=0.93670000 Z=0.93670000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 1.82 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.22480000 Y=0.22480000 Z=0.22480000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 1.82 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.85060000 Y=0.85060000 Z=0.85060000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 1.82 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.14780000 Y=0.14780000 Z=0.14780000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 1.82 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.77320000 Y=0.77320000 Z=0.77320000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 1.82 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.06350000 Y=0.06350000 Z=0.06350000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 1.82 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.68500000 Y=0.68500000 Z=0.68500000 MULT= 1 ISPLIT= 4 Al NPT= 781 R0=.000100000 RMT= 1.82 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.27880000 Y=0.27880000 Z=0.27880000 MULT= 1 ISPLIT= 4 N NPT= 781 R0=.000100000 RMT= 1.73 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 -10: X=0.90070000 Y=0.90070000 Z=0.90070000 MULT= 1 ISPLIT= 4 N NPT= 781 R0=.000100000 RMT= 1.73 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 -11: X=0.09950000 Y=0.09950000 Z=0.09950000 MULT= 1 ISPLIT= 4 N NPT= 781 R0=.000100000 RMT= 1.73 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 -12: X=0.72120000 Y=0.72120000 Z=0.72120000 MULT= 1 ISPLIT= 4 N NPT= 781 R0=.000100000 RMT= 1.73 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 -13: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.67 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 -14: X=0.18880000 Y=0.18880000 Z=0.18880000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.67 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 -15: X=0.81020000 Y=0.81020000 Z=0.81020000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.67 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000