H LATTICE,NONEQUIV.ATOMS 5 191 P6/mmm MODE OF CALC=RELA unit=bohr 7.993542 7.993542 13.851693 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.00000000 Be NPT= 781 R0=.000100000 RMT= 1.69 Z: 4.00000 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 Be NPT= 781 R0=.000100000 RMT= 1.69 Z: 4.00000 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=0.28000000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.72000000 Be NPT= 781 R0=.000100000 RMT= 1.69 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50000000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -4: X=0.50000000 Y=0.00000000 Z=0.75000000 -4: X=0.50000000 Y=0.50000000 Z=0.25000000 -4: X=0.50000000 Y=0.50000000 Z=0.75000000 -4: X=0.00000000 Y=0.50000000 Z=0.25000000 -4: X=0.00000000 Y=0.50000000 Z=0.75000000 Be NPT= 781 R0=.000100000 RMT= 1.69 Z: 4.00000 LOCAL ROT MATRIX: 0.8660254 0.5000000 0.0000000 -0.5000000 0.8660254 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ti NPT= 781 R0=.000050000 RMT= 2.17 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000