H LATTICE,NONEQUIV.ATOMS 5 194 P63/mmc MODE OF CALC=RELA unit=bohr 20.733886 20.733886 21.733551 90.000000 90.000000120.000000 ATOM -1: X=0.20976000 Y=0.41952000 Z=0.54152000 MULT=12 ISPLIT= 8 -1: X=0.79024000 Y=0.58048000 Z=0.45848000 -1: X=0.79024000 Y=0.20976000 Z=0.04152000 -1: X=0.20976000 Y=0.79024000 Z=0.95848000 -1: X=0.41952000 Y=0.20976000 Z=0.04152000 -1: X=0.58048000 Y=0.79024000 Z=0.95848000 -1: X=0.58048000 Y=0.79024000 Z=0.54152000 -1: X=0.41952000 Y=0.20976000 Z=0.45848000 -1: X=0.79024000 Y=0.58048000 Z=0.04152000 -1: X=0.20976000 Y=0.41952000 Z=0.95848000 -1: X=0.20976000 Y=0.79024000 Z=0.54152000 -1: X=0.79024000 Y=0.20976000 Z=0.45848000 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=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.75000000 Ga NPT= 781 R0=.000050000 RMT= 2.43 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.47282000 Y=0.94564000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.52718000 Y=0.05436000 Z=0.75000000 -3: X=0.52718000 Y=0.47282000 Z=0.75000000 -3: X=0.47282000 Y=0.52718000 Z=0.25000000 -3: X=0.94564000 Y=0.47282000 Z=0.75000000 -3: X=0.05436000 Y=0.52718000 Z=0.25000000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -4: X=0.00000000 Y=0.00000000 Z=0.50000000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.11871000 Y=0.23742000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.88129000 Y=0.76258000 Z=0.75000000 -5: X=0.88129000 Y=0.11871000 Z=0.75000000 -5: X=0.11871000 Y=0.88129000 Z=0.25000000 -5: X=0.23742000 Y=0.11871000 Z=0.75000000 -5: X=0.76258000 Y=0.88129000 Z=0.25000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000