H LATTICE,NONEQUIV.ATOMS 3 164 P-3m1 MODE OF CALC=RELA unit=bohr 7.243320 7.243320 12.731085 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.29300000 MULT= 2 ISPLIT=15 -1: X=0.66666667 Y=0.33333333 Z=0.70700000 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 -2: X=0.33333333 Y=0.66666667 Z=0.63000000 MULT= 2 ISPLIT=15 -2: X=0.66666667 Y=0.33333333 Z=0.37000000 N NPT= 781 R0=.000100000 RMT= 2.00000 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 As NPT= 781 R0=.000050000 RMT= 2.00000 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000