H LATTICE,NONEQUIV.ATOMS 8 176 P63/m MODE OF CALC=RELA unit=bohr 16.586126 16.586126 28.818324 90.000000 90.000000120.000000 ATOM -1: X=0.42600000 Y=0.33500000 Z=0.10000000 MULT=12 ISPLIT= 8 -1: X=0.57400000 Y=0.66500000 Z=0.90000000 -1: X=0.09100000 Y=0.42600000 Z=0.60000000 -1: X=0.90900000 Y=0.57400000 Z=0.40000000 -1: X=0.66500000 Y=0.09100000 Z=0.10000000 -1: X=0.33500000 Y=0.90900000 Z=0.90000000 -1: X=0.57400000 Y=0.66500000 Z=0.60000000 -1: X=0.42600000 Y=0.33500000 Z=0.40000000 -1: X=0.90900000 Y=0.57400000 Z=0.10000000 -1: X=0.09100000 Y=0.42600000 Z=0.90000000 -1: X=0.33500000 Y=0.90900000 Z=0.60000000 -1: X=0.66500000 Y=0.09100000 Z=0.40000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 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=0.25000000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.75000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 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= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -4: X=0.00000000 Y=0.00000000 Z=0.75000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.08900000 Y=0.34500000 Z=0.10400000 MULT=12 ISPLIT= 8 -5: X=0.91100000 Y=0.65500000 Z=0.89600000 -5: X=0.74400000 Y=0.08900000 Z=0.60400000 -5: X=0.25600000 Y=0.91100000 Z=0.39600000 -5: X=0.65500000 Y=0.74400000 Z=0.10400000 -5: X=0.34500000 Y=0.25600000 Z=0.89600000 -5: X=0.91100000 Y=0.65500000 Z=0.60400000 -5: X=0.08900000 Y=0.34500000 Z=0.39600000 -5: X=0.25600000 Y=0.91100000 Z=0.10400000 -5: X=0.74400000 Y=0.08900000 Z=0.89600000 -5: X=0.34500000 Y=0.25600000 Z=0.60400000 -5: X=0.65500000 Y=0.74400000 Z=0.39600000 Ge NPT= 781 R0=.000050000 RMT= 2.36 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.36800000 Y=0.05600000 Z=0.25000000 MULT= 6 ISPLIT= 8 -6: X=0.63200000 Y=0.94400000 Z=0.75000000 -6: X=0.31200000 Y=0.36800000 Z=0.75000000 -6: X=0.68800000 Y=0.63200000 Z=0.25000000 -6: X=0.94400000 Y=0.31200000 Z=0.25000000 -6: X=0.05600000 Y=0.68800000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.36 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.33333333 Y=0.66666667 Z=0.05100000 MULT= 4 ISPLIT= 4 -7: X=0.66666667 Y=0.33333333 Z=0.94900000 -7: X=0.66666666 Y=0.33333333 Z=0.55100000 -7: X=0.33333334 Y=0.66666667 Z=0.44900000 Ge NPT= 781 R0=.000050000 RMT= 2.36 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.66666667 Y=0.33333333 Z=0.25000000 MULT= 2 ISPLIT= 4 -8: X=0.33333333 Y=0.66666667 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.36 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000