H LATTICE,NONEQUIV.ATOMS 3 164 P-3m1 MODE OF CALC=RELA unit=bohr 12.717857 12.717857 19.388590 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Pt NPT= 781 R0=.000005000 RMT= 2.00 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.13000000 Y=0.87000000 Z=0.11000000 MULT= 6 ISPLIT= 8 -3: X=0.87000000 Y=0.13000000 Z=0.89000000 -3: X=0.13000000 Y=0.26000000 Z=0.11000000 -3: X=0.87000000 Y=0.74000000 Z=0.89000000 -3: X=0.74000000 Y=0.87000000 Z=0.11000000 -3: X=0.26000000 Y=0.13000000 Z=0.89000000 S NPT= 781 R0=.000100000 RMT= 1.55 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000