H LATTICE,NONEQUIV.ATOMS 5 189 P-62m MODE OF CALC=RELA unit=bohr 17.952398 17.952398 7.016553 90.000000 90.000000120.000000 ATOM -1: X=0.56940000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -1: X=0.43060000 Y=0.43060000 Z=0.50000000 -1: X=0.00000000 Y=0.56940000 Z=0.50000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.21500000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -2: X=0.78500000 Y=0.78500000 Z=0.00000000 -2: X=0.00000000 Y=0.21500000 Z=0.00000000 Al NPT= 781 R0=.000100000 RMT= 1.61 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.84580000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -3: X=0.15420000 Y=0.15420000 Z=0.00000000 -3: X=0.00000000 Y=0.84580000 Z=0.00000000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.20680000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -4: X=0.79320000 Y=0.79320000 Z=0.50000000 -4: X=0.00000000 Y=0.20680000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.15650000 Y=0.41910000 Z=0.00000000 MULT= 6 ISPLIT= 8 -5: X=0.26260000 Y=0.84350000 Z=0.00000000 -5: X=0.41910000 Y=0.15650000 Z=0.00000000 -5: X=0.58090000 Y=0.73740000 Z=0.00000000 -5: X=0.73740000 Y=0.58090000 Z=0.00000000 -5: X=0.84350000 Y=0.26260000 Z=0.00000000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000