H LATTICE,NONEQUIV.ATOMS 5 164 P-3m1 MODE OF CALC=RELA unit=bohr 8.072910 8.072910 33.321541 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.79029000 MULT= 2 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.20971000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 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= 4 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.11350000 MULT= 2 ISPLIT= 4 -3: X=0.66666667 Y=0.33333333 Z=0.88650000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.43363000 MULT= 2 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.56637000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.34690000 MULT= 2 ISPLIT= 4 -5: X=0.00000000 Y=0.00000000 Z=0.65310000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000