H LATTICE,NONEQUIV.ATOMS 8 190 P-62c MODE OF CALC=RELA unit=bohr 18.044995 18.044995 22.151370 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.00850000 MULT= 4 ISPLIT= 4 -1: X=0.33333334 Y=0.66666667 Z=0.49150000 -1: X=0.66666667 Y=0.33333333 Z=0.50850000 -1: X=0.66666666 Y=0.33333333 Z=0.99150000 I NPT= 781 R0=.000010000 RMT= 1.92 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.22410000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -2: X=0.77590000 Y=0.77590000 Z=0.50000000 -2: X=0.00000000 Y=0.22410000 Z=0.50000000 -2: X=0.00000000 Y=0.22410000 Z=0.00000000 -2: X=0.22410000 Y=0.00000000 Z=0.50000000 -2: X=0.77590000 Y=0.77590000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.47 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.45300000 Y=0.10390000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.65090000 Y=0.54700000 Z=0.25000000 -3: X=0.10390000 Y=0.45300000 Z=0.75000000 -3: X=0.89610000 Y=0.34910000 Z=0.25000000 -3: X=0.34910000 Y=0.89610000 Z=0.75000000 -3: X=0.54700000 Y=0.65090000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.47 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.28140000 Y=0.39680000 Z=0.25000000 MULT= 6 ISPLIT= 8 -4: X=0.11540000 Y=0.71860000 Z=0.25000000 -4: X=0.39680000 Y=0.28140000 Z=0.75000000 -4: X=0.60320000 Y=0.88460000 Z=0.25000000 -4: X=0.88460000 Y=0.60320000 Z=0.75000000 -4: X=0.71860000 Y=0.11540000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.47 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.53900000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -5: X=0.46100000 Y=0.46100000 Z=0.50000000 -5: X=0.00000000 Y=0.53900000 Z=0.50000000 -5: X=0.00000000 Y=0.53900000 Z=0.00000000 -5: X=0.53900000 Y=0.00000000 Z=0.50000000 -5: X=0.46100000 Y=0.46100000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 1.62 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -6: X=0.00000000 Y=0.00000000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.65 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 -7: X=0.15510000 Y=0.52180000 Z=0.09980000 MULT=12 ISPLIT= 8 -7: X=0.36670000 Y=0.84490000 Z=0.40020000 -7: X=0.52180000 Y=0.15510000 Z=0.59980000 -7: X=0.47820000 Y=0.63330000 Z=0.09980000 -7: X=0.63330000 Y=0.47820000 Z=0.90020000 -7: X=0.15510000 Y=0.52180000 Z=0.40020000 -7: X=0.84490000 Y=0.36670000 Z=0.59980000 -7: X=0.36670000 Y=0.84490000 Z=0.09980000 -7: X=0.52180000 Y=0.15510000 Z=0.90020000 -7: X=0.47820000 Y=0.63330000 Z=0.40020000 -7: X=0.63330000 Y=0.47820000 Z=0.59980000 -7: X=0.84490000 Y=0.36670000 Z=0.90020000 O NPT= 781 R0=.000100000 RMT= 1.65 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=0.48970000 Y=0.30380000 Z=0.08300000 MULT=12 ISPLIT= 8 -8: X=0.81410000 Y=0.51030000 Z=0.41700000 -8: X=0.30380000 Y=0.48970000 Z=0.58300000 -8: X=0.69620000 Y=0.18590000 Z=0.08300000 -8: X=0.18590000 Y=0.69620000 Z=0.91700000 -8: X=0.48970000 Y=0.30380000 Z=0.41700000 -8: X=0.51030000 Y=0.81410000 Z=0.58300000 -8: X=0.81410000 Y=0.51030000 Z=0.08300000 -8: X=0.30380000 Y=0.48970000 Z=0.91700000 -8: X=0.69620000 Y=0.18590000 Z=0.41700000 -8: X=0.18590000 Y=0.69620000 Z=0.58300000 -8: X=0.51030000 Y=0.81410000 Z=0.91700000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000