P LATTICE,NONEQUIV.ATOMS 21 6 Pm MODE OF CALC=RELA unit=bohr 12.366368 12.366368 16.648487 90.000000 90.000000120.000000 ATOM -1: X=0.78130000 Y=0.33330000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.78130000 Y=0.33330000 Z=0.75000000 Y NPT= 781 R0=.000010000 RMT= 2.29 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.11470000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.11470000 Y=0.00000000 Z=0.75000000 Y NPT= 781 R0=.000010000 RMT= 2.29 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.44790000 Y=0.66660000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.44790000 Y=0.66660000 Z=0.75000000 Y NPT= 781 R0=.000010000 RMT= 2.29 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.01860000 Y=0.23730000 Z=0.00000000 MULT= 1 ISPLIT= 8 B NPT= 781 R0=.000100000 RMT= 1.30 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.78130000 Y=0.76230000 Z=0.00000000 MULT= 1 ISPLIT= 8 B NPT= 781 R0=.000100000 RMT= 1.30 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.54400000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 B NPT= 781 R0=.000100000 RMT= 1.30 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.68500000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 B NPT= 781 R0=.000100000 RMT= 1.30 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.21030000 Y=0.76230000 Z=0.50000000 MULT= 1 ISPLIT= 8 B NPT= 781 R0=.000100000 RMT= 1.30 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.44730000 Y=0.23730000 Z=0.50000000 MULT= 1 ISPLIT= 8 B NPT= 781 R0=.000100000 RMT= 1.30 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.11460000 Y=0.33330000 Z=0.15500000 MULT= 2 ISPLIT= 8 -10: X=0.11460000 Y=0.33330000 Z=0.84500000 O NPT= 781 R0=.000100000 RMT= 1.51 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=0.78130000 Y=0.66660000 Z=0.15500000 MULT= 2 ISPLIT= 8 -11: X=0.78130000 Y=0.66660000 Z=0.84500000 O NPT= 781 R0=.000100000 RMT= 1.51 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=0.44800000 Y=0.00000000 Z=0.15500000 MULT= 2 ISPLIT= 8 -12: X=0.44800000 Y=0.00000000 Z=0.84500000 O NPT= 781 R0=.000100000 RMT= 1.51 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 -13: X=0.78130000 Y=0.00000000 Z=0.34500000 MULT= 2 ISPLIT= 8 -13: X=0.78130000 Y=0.00000000 Z=0.65500000 O NPT= 781 R0=.000100000 RMT= 1.51 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 -14: X=0.11460000 Y=0.66660000 Z=0.34500000 MULT= 2 ISPLIT= 8 -14: X=0.11460000 Y=0.66660000 Z=0.65500000 O NPT= 781 R0=.000100000 RMT= 1.51 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 -15: X=0.44800000 Y=0.33330000 Z=0.34500000 MULT= 2 ISPLIT= 8 -15: X=0.44800000 Y=0.33330000 Z=0.65500000 O NPT= 781 R0=.000100000 RMT= 1.51 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 -16: X=0.56260000 Y=0.78130000 Z=0.00000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.51 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 -17: X=0.78130000 Y=0.21830000 Z=0.00000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.51 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 -18: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.51 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 -19: X=0.22900000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.51 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 -20: X=0.66630000 Y=0.21830000 Z=0.50000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.51 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 -21: X=0.44730000 Y=0.78130000 Z=0.50000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.51 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000