H LATTICE,NONEQUIV.ATOMS 14 176 P63/m MODE OF CALC=RELA unit=bohr 47.101424 47.101424 7.739184 90.000000 90.000000120.000000 ATOM -1: X=0.33300000 Y=0.27400000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.66700000 Y=0.72600000 Z=0.75000000 -1: X=0.05900000 Y=0.33300000 Z=0.75000000 -1: X=0.94100000 Y=0.66700000 Z=0.25000000 -1: X=0.72600000 Y=0.05900000 Z=0.25000000 -1: X=0.27400000 Y=0.94100000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.14500000 Y=0.49600000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.85500000 Y=0.50400000 Z=0.75000000 -2: X=0.64900000 Y=0.14500000 Z=0.75000000 -2: X=0.35100000 Y=0.85500000 Z=0.25000000 -2: X=0.50400000 Y=0.64900000 Z=0.25000000 -2: X=0.49600000 Y=0.35100000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.05000000 Y=0.59000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.95000000 Y=0.41000000 Z=0.75000000 -3: X=0.46000000 Y=0.05000000 Z=0.75000000 -3: X=0.54000000 Y=0.95000000 Z=0.25000000 -3: X=0.41000000 Y=0.46000000 Z=0.25000000 -3: X=0.59000000 Y=0.54000000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.02400000 Y=0.17900000 Z=0.25000000 MULT= 6 ISPLIT= 8 -4: X=0.97600000 Y=0.82100000 Z=0.75000000 -4: X=0.84500000 Y=0.02400000 Z=0.75000000 -4: X=0.15500000 Y=0.97600000 Z=0.25000000 -4: X=0.82100000 Y=0.84500000 Z=0.25000000 -4: X=0.17900000 Y=0.15500000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.55500000 Y=0.23200000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.44500000 Y=0.76800000 Z=0.75000000 -5: X=0.32300000 Y=0.55500000 Z=0.75000000 -5: X=0.67700000 Y=0.44500000 Z=0.25000000 -5: X=0.76800000 Y=0.32300000 Z=0.25000000 -5: X=0.23200000 Y=0.67700000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.35000000 Y=0.12200000 Z=0.25000000 MULT= 6 ISPLIT= 8 -6: X=0.65000000 Y=0.87800000 Z=0.75000000 -6: X=0.22800000 Y=0.35000000 Z=0.75000000 -6: X=0.77200000 Y=0.65000000 Z=0.25000000 -6: X=0.87800000 Y=0.22800000 Z=0.25000000 -6: X=0.12200000 Y=0.77200000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.44900000 Y=0.27200000 Z=0.25000000 MULT= 6 ISPLIT= 8 -7: X=0.55100000 Y=0.72800000 Z=0.75000000 -7: X=0.17700000 Y=0.44900000 Z=0.75000000 -7: X=0.82300000 Y=0.55100000 Z=0.25000000 -7: X=0.72800000 Y=0.17700000 Z=0.25000000 -7: X=0.27200000 Y=0.82300000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.07 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.30500000 Y=0.45300000 Z=0.25000000 MULT= 6 ISPLIT= 8 -8: X=0.69500000 Y=0.54700000 Z=0.75000000 -8: X=0.85200000 Y=0.30500000 Z=0.75000000 -8: X=0.14800000 Y=0.69500000 Z=0.25000000 -8: X=0.54700000 Y=0.85200000 Z=0.25000000 -8: X=0.45300000 Y=0.14800000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.07 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.54600000 Y=0.09400000 Z=0.25000000 MULT= 6 ISPLIT= 8 -9: X=0.45400000 Y=0.90600000 Z=0.75000000 -9: X=0.45200000 Y=0.54600000 Z=0.75000000 -9: X=0.54800000 Y=0.45400000 Z=0.25000000 -9: X=0.90600000 Y=0.45200000 Z=0.25000000 -9: X=0.09400000 Y=0.54800000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.07 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.21500000 Y=0.24700000 Z=0.25000000 MULT= 6 ISPLIT= 8 -10: X=0.78500000 Y=0.75300000 Z=0.75000000 -10: X=0.96800000 Y=0.21500000 Z=0.75000000 -10: X=0.03200000 Y=0.78500000 Z=0.25000000 -10: X=0.75300000 Y=0.96800000 Z=0.25000000 -10: X=0.24700000 Y=0.03200000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.07 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.00200000 Y=0.36800000 Z=0.25000000 MULT= 6 ISPLIT= 8 -11: X=0.99800000 Y=0.63200000 Z=0.75000000 -11: X=0.63400000 Y=0.00200000 Z=0.75000000 -11: X=0.36600000 Y=0.99800000 Z=0.25000000 -11: X=0.63200000 Y=0.63400000 Z=0.25000000 -11: X=0.36800000 Y=0.36600000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.07 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.25000000 Y=0.59300000 Z=0.25000000 MULT= 6 ISPLIT= 8 -12: X=0.75000000 Y=0.40700000 Z=0.75000000 -12: X=0.65700000 Y=0.25000000 Z=0.75000000 -12: X=0.34300000 Y=0.75000000 Z=0.25000000 -12: X=0.40700000 Y=0.65700000 Z=0.25000000 -12: X=0.59300000 Y=0.34300000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.07 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.11500000 Y=0.30700000 Z=0.25000000 MULT= 6 ISPLIT= 8 -13: X=0.88500000 Y=0.69300000 Z=0.75000000 -13: X=0.80800000 Y=0.11500000 Z=0.75000000 -13: X=0.19200000 Y=0.88500000 Z=0.25000000 -13: X=0.69300000 Y=0.80800000 Z=0.25000000 -13: X=0.30700000 Y=0.19200000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.07 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.13500000 Y=0.07300000 Z=0.25000000 MULT= 6 ISPLIT= 8 -14: X=0.86500000 Y=0.92700000 Z=0.75000000 -14: X=0.06200000 Y=0.13500000 Z=0.75000000 -14: X=0.93800000 Y=0.86500000 Z=0.25000000 -14: X=0.92700000 Y=0.06200000 Z=0.25000000 -14: X=0.07300000 Y=0.93800000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.07 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000