H LATTICE,NONEQUIV.ATOMS 3 164 P-3m1 MODE OF CALC=RELA unit=bohr 14.179938 14.179938 11.440402 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.27020000 MULT= 2 ISPLIT=15 -1: X=0.66666667 Y=0.33333333 Z=0.72980000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.83230000 Y=0.16770000 Z=0.24060000 MULT= 6 ISPLIT=15 -3: X=0.16770000 Y=0.83230000 Z=0.75940000 -3: X=0.83230000 Y=0.66460000 Z=0.24060000 -3: X=0.16770000 Y=0.33540000 Z=0.75940000 -3: X=0.33540000 Y=0.16770000 Z=0.24060000 -3: X=0.66460000 Y=0.83230000 Z=0.75940000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000