B LATTICE,NONEQUIV.ATOMS 12 88 I41/a MODE OF CALC=RELA unit=bohr 22.068033 22.068033 30.516809 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.12500000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.87500000 Sr NPT= 781 R0=.000010000 RMT= 2.00000 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 -2: X=0.00000000 Y=0.25000000 Z=0.36750000 MULT= 4 ISPLIT=15 -2: X=0.00000000 Y=0.75000000 Z=0.63250000 -2: X=0.00000000 Y=0.75000000 Z=0.11750000 -2: X=0.50000000 Y=0.75000000 Z=0.38250000 Sr NPT= 781 R0=.000010000 RMT= 2.00000 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 -3: X=0.23690000 Y=0.04320000 Z=0.11010000 MULT= 8 ISPLIT=15 -3: X=0.76310000 Y=0.95680000 Z=0.88990000 -3: X=0.20680000 Y=0.98690000 Z=0.86010000 -3: X=0.29320000 Y=0.51310000 Z=0.63990000 -3: X=0.76310000 Y=0.45680000 Z=0.11010000 -3: X=0.23690000 Y=0.54320000 Z=0.88990000 -3: X=0.29320000 Y=0.01310000 Z=0.36010000 -3: X=0.20680000 Y=0.48690000 Z=0.13990000 Sr NPT= 781 R0=.000010000 RMT= 2.00000 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 -4: X=0.21260000 Y=0.23240000 Z=0.53110000 MULT= 8 ISPLIT=15 -4: X=0.78740000 Y=0.76760000 Z=0.46890000 -4: X=0.01760000 Y=0.96260000 Z=0.28110000 -4: X=0.48240000 Y=0.53740000 Z=0.21890000 -4: X=0.78740000 Y=0.26760000 Z=0.53110000 -4: X=0.21260000 Y=0.73240000 Z=0.46890000 -4: X=0.48240000 Y=0.03740000 Z=0.78110000 -4: X=0.01760000 Y=0.46260000 Z=0.71890000 Sr NPT= 781 R0=.000010000 RMT= 2.00000 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 -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT=15 -5: X=0.25000000 Y=0.75000000 Z=0.75000000 -5: X=0.00000000 Y=0.50000000 Z=0.00000000 -5: X=0.25000000 Y=0.25000000 Z=0.25000000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 4 ISPLIT=15 -6: X=0.25000000 Y=0.75000000 Z=0.25000000 -6: X=0.00000000 Y=0.50000000 Z=0.50000000 -6: X=0.25000000 Y=0.25000000 Z=0.75000000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.36070000 Y=0.12600000 Z=0.22880000 MULT= 8 ISPLIT=15 -7: X=0.63930000 Y=0.87400000 Z=0.77120000 -7: X=0.12400000 Y=0.11070000 Z=0.97880000 -7: X=0.37600000 Y=0.38930000 Z=0.52120000 -7: X=0.63930000 Y=0.37400000 Z=0.22880000 -7: X=0.36070000 Y=0.62600000 Z=0.77120000 -7: X=0.37600000 Y=0.88930000 Z=0.47880000 -7: X=0.12400000 Y=0.61070000 Z=0.02120000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.12800000 Y=0.13630000 Z=0.25210000 MULT= 8 ISPLIT=15 -8: X=0.87200000 Y=0.86370000 Z=0.74790000 -8: X=0.11370000 Y=0.87800000 Z=0.00210000 -8: X=0.38630000 Y=0.62200000 Z=0.49790000 -8: X=0.87200000 Y=0.36370000 Z=0.25210000 -8: X=0.12800000 Y=0.63630000 Z=0.74790000 -8: X=0.38630000 Y=0.12200000 Z=0.50210000 -8: X=0.11370000 Y=0.37800000 Z=0.99790000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.01500000 Y=0.02900000 Z=0.11670000 MULT= 8 ISPLIT=15 -9: X=0.98500000 Y=0.97100000 Z=0.88330000 -9: X=0.22100000 Y=0.76500000 Z=0.86670000 -9: X=0.27900000 Y=0.73500000 Z=0.63330000 -9: X=0.98500000 Y=0.47100000 Z=0.11670000 -9: X=0.01500000 Y=0.52900000 Z=0.88330000 -9: X=0.27900000 Y=0.23500000 Z=0.36670000 -9: X=0.22100000 Y=0.26500000 Z=0.13330000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.07900000 Y=0.07900000 Z=0.58430000 MULT= 8 ISPLIT=15 -10: X=0.92100000 Y=0.92100000 Z=0.41570000 -10: X=0.17100000 Y=0.82900000 Z=0.33430000 -10: X=0.32900000 Y=0.67100000 Z=0.16570000 -10: X=0.92100000 Y=0.42100000 Z=0.58430000 -10: X=0.07900000 Y=0.57900000 Z=0.41570000 -10: X=0.32900000 Y=0.17100000 Z=0.83430000 -10: X=0.17100000 Y=0.32900000 Z=0.66570000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.40450000 Y=0.12500000 Z=0.02260000 MULT= 8 ISPLIT=15 -11: X=0.59550000 Y=0.87500000 Z=0.97740000 -11: X=0.12500000 Y=0.15450000 Z=0.77260000 -11: X=0.37500000 Y=0.34550000 Z=0.72740000 -11: X=0.59550000 Y=0.37500000 Z=0.02260000 -11: X=0.40450000 Y=0.62500000 Z=0.97740000 -11: X=0.37500000 Y=0.84550000 Z=0.27260000 -11: X=0.12500000 Y=0.65450000 Z=0.22740000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.10650000 Y=0.06480000 Z=0.42590000 MULT= 8 ISPLIT=15 -12: X=0.89350000 Y=0.93520000 Z=0.57410000 -12: X=0.18520000 Y=0.85650000 Z=0.17590000 -12: X=0.31480000 Y=0.64350000 Z=0.32410000 -12: X=0.89350000 Y=0.43520000 Z=0.42590000 -12: X=0.10650000 Y=0.56480000 Z=0.57410000 -12: X=0.31480000 Y=0.14350000 Z=0.67590000 -12: X=0.18520000 Y=0.35650000 Z=0.82410000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000