H LATTICE,NONEQUIV.ATOMS 5 186 P63mc MODE OF CALC=RELA unit=bohr 17.860369 17.860369 13.612831 90.000000 90.000000120.000000 ATOM -1: X=0.13966000 Y=0.86034000 Z=0.28620000 MULT= 6 ISPLIT= 8 -1: X=0.27932000 Y=0.13966000 Z=0.78620000 -1: X=0.86034000 Y=0.13966000 Z=0.78620000 -1: X=0.13966000 Y=0.27932000 Z=0.28620000 -1: X=0.72068000 Y=0.86034000 Z=0.28620000 -1: X=0.86034000 Y=0.72068000 Z=0.78620000 Cl NPT= 781 R0=.000100000 RMT= 2.50000 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.53322000 Y=0.46678000 Z=0.10680000 MULT= 6 ISPLIT= 8 -2: X=0.06644000 Y=0.53322000 Z=0.60680000 -2: X=0.46678000 Y=0.53322000 Z=0.60680000 -2: X=0.53322000 Y=0.06644000 Z=0.10680000 -2: X=0.93356000 Y=0.46678000 Z=0.10680000 -2: X=0.46678000 Y=0.93356000 Z=0.60680000 Cl NPT= 781 R0=.000100000 RMT= 2.50000 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.80372000 Y=0.19628000 Z=0.39545000 MULT= 6 ISPLIT= 8 -3: X=0.60744000 Y=0.80372000 Z=0.89545000 -3: X=0.19628000 Y=0.80372000 Z=0.89545000 -3: X=0.80372000 Y=0.60744000 Z=0.39545000 -3: X=0.39256000 Y=0.19628000 Z=0.39545000 -3: X=0.19628000 Y=0.39256000 Z=0.89545000 Sr NPT= 781 R0=.000010000 RMT= 2.21 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 2 ISPLIT= 4 -4: X=0.66666666 Y=0.33333333 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 2.21 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33333333 Y=0.66666667 Z=0.32610000 MULT= 2 ISPLIT= 4 -5: X=0.66666666 Y=0.33333333 Z=0.82610000 Sr NPT= 781 R0=.000010000 RMT= 2.21 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000