H LATTICE,NONEQUIV.ATOMS 3 164 P-3m1 MODE OF CALC=RELA unit=bohr 8.506224 8.506224 9.835458 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= 2.11 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=0.27500000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.72500000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 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=0.37620000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.62380000 C NPT= 781 R0=.000100000 RMT= 1.21 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000