P LATTICE,NONEQUIV.ATOMS 14 17 P2221 MODE OF CALC=RELA unit=bohr 10.401053 10.521995 29.328550 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.51900000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.48100000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.50000000 Y=0.98100000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.01900000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.51900000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.48100000 Y=0.00000000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.98100000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.01900000 Y=0.50000000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.01400000 Y=0.00500000 Z=0.12500000 MULT= 4 ISPLIT= 8 -5: X=0.98600000 Y=0.99500000 Z=0.62500000 -5: X=0.01400000 Y=0.99500000 Z=0.87500000 -5: X=0.98600000 Y=0.00500000 Z=0.37500000 Nb NPT= 781 R0=.000010000 RMT= 1.86 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.51400000 Y=0.50500000 Z=0.12500000 MULT= 4 ISPLIT= 8 -6: X=0.48600000 Y=0.49500000 Z=0.62500000 -6: X=0.51400000 Y=0.49500000 Z=0.87500000 -6: X=0.48600000 Y=0.50500000 Z=0.37500000 Nb NPT= 781 R0=.000010000 RMT= 1.86 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.25000000 Y=0.25000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -7: X=0.75000000 Y=0.75000000 Z=0.62500000 -7: X=0.25000000 Y=0.75000000 Z=0.87500000 -7: X=0.75000000 Y=0.25000000 Z=0.37500000 O NPT= 781 R0=.000100000 RMT= 1.68 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=0.25000000 Y=0.25000000 Z=0.37500000 MULT= 4 ISPLIT= 8 -8: X=0.75000000 Y=0.75000000 Z=0.87500000 -8: X=0.25000000 Y=0.75000000 Z=0.62500000 -8: X=0.75000000 Y=0.25000000 Z=0.12500000 O NPT= 781 R0=.000100000 RMT= 1.68 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=0.25000000 Y=0.75000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -9: X=0.75000000 Y=0.25000000 Z=0.62500000 -9: X=0.25000000 Y=0.25000000 Z=0.87500000 -9: X=0.75000000 Y=0.75000000 Z=0.37500000 O NPT= 781 R0=.000100000 RMT= 1.68 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=0.25000000 Y=0.25000000 Z=0.62500000 MULT= 4 ISPLIT= 8 -10: X=0.75000000 Y=0.75000000 Z=0.12500000 -10: X=0.25000000 Y=0.75000000 Z=0.37500000 -10: X=0.75000000 Y=0.25000000 Z=0.87500000 O NPT= 781 R0=.000100000 RMT= 1.68 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=0.00000000 Y=0.02500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -11: X=0.00000000 Y=0.97500000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.68 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -12: X=0.50000000 Y=0.47500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -12: X=0.50000000 Y=0.52500000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.68 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -13: X=0.02500000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -13: X=0.97500000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.68 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -14: X=0.47500000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -14: X=0.52500000 Y=0.50000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.68 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000