H LATTICE,NONEQUIV.ATOMS 4 193 P63/mcm MODE OF CALC=RELA unit=bohr 11.861811 11.861811 23.050879 90.000000 90.000000120.000000 ATOM -1: X=0.59350000 Y=0.00000000 Z=0.12260000 MULT=12 ISPLIT= 8 -1: X=0.40650000 Y=0.00000000 Z=0.87740000 -1: X=0.59350000 Y=0.59350000 Z=0.62260000 -1: X=0.40650000 Y=0.40650000 Z=0.37740000 -1: X=0.00000000 Y=0.59350000 Z=0.12260000 -1: X=0.00000000 Y=0.40650000 Z=0.87740000 -1: X=0.40650000 Y=0.00000000 Z=0.62260000 -1: X=0.59350000 Y=0.00000000 Z=0.37740000 -1: X=0.40650000 Y=0.40650000 Z=0.12260000 -1: X=0.59350000 Y=0.59350000 Z=0.87740000 -1: X=0.00000000 Y=0.40650000 Z=0.62260000 -1: X=0.00000000 Y=0.59350000 Z=0.37740000 Ca NPT= 781 R0=.000050000 RMT= 2.26 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.75000000 Ga NPT= 781 R0=.000050000 RMT= 1.98 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 4 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.00000000 -3: X=0.66666666 Y=0.33333333 Z=0.50000000 -3: X=0.33333334 Y=0.66666667 Z=0.50000000 N NPT= 781 R0=.000100000 RMT= 1.70 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.31260000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -4: X=0.68740000 Y=0.00000000 Z=0.75000000 -4: X=0.31260000 Y=0.31260000 Z=0.75000000 -4: X=0.68740000 Y=0.68740000 Z=0.25000000 -4: X=0.00000000 Y=0.31260000 Z=0.25000000 -4: X=0.00000000 Y=0.68740000 Z=0.75000000 N NPT= 781 R0=.000100000 RMT= 1.70 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000