CXY LATTICE,NONEQUIV.ATOMS 12 20 C2221 MODE OF CALC=RELA unit=bohr 13.654405 22.030994 24.153913 90.000000 90.000000 90.000000 ATOM -1: X=0.29617000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.70383000 Y=0.00000000 Z=0.50000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.77247000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.22753000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.38470000 Y=0.25550000 Z=0.00150000 MULT= 4 ISPLIT= 8 -3: X=0.61530000 Y=0.74450000 Z=0.50150000 -3: X=0.38470000 Y=0.74450000 Z=0.99850000 -3: X=0.61530000 Y=0.25550000 Z=0.49850000 O NPT= 781 R0=.000100000 RMT= 1.33 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 -4: X=0.27510000 Y=0.09670000 Z=0.41180000 MULT= 4 ISPLIT= 8 -4: X=0.72490000 Y=0.90330000 Z=0.91180000 -4: X=0.27510000 Y=0.90330000 Z=0.58820000 -4: X=0.72490000 Y=0.09670000 Z=0.08820000 O NPT= 781 R0=.000100000 RMT= 1.33 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 -5: X=0.16430000 Y=0.02510000 Z=0.24960000 MULT= 4 ISPLIT= 8 -5: X=0.83570000 Y=0.97490000 Z=0.74960000 -5: X=0.16430000 Y=0.97490000 Z=0.75040000 -5: X=0.83570000 Y=0.02510000 Z=0.25040000 O NPT= 781 R0=.000100000 RMT= 1.33 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 -6: X=0.00640000 Y=0.17510000 Z=0.15810000 MULT= 4 ISPLIT= 8 -6: X=0.99360000 Y=0.82490000 Z=0.65810000 -6: X=0.00640000 Y=0.82490000 Z=0.84190000 -6: X=0.99360000 Y=0.17510000 Z=0.34190000 O NPT= 781 R0=.000100000 RMT= 1.33 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=0.11960000 Y=0.41700000 Z=0.15220000 MULT= 4 ISPLIT= 8 -7: X=0.88040000 Y=0.58300000 Z=0.65220000 -7: X=0.11960000 Y=0.58300000 Z=0.84780000 -7: X=0.88040000 Y=0.41700000 Z=0.34780000 O NPT= 781 R0=.000100000 RMT= 1.33 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=0.00000000 Y=0.09880000 Z=0.25000000 MULT= 2 ISPLIT= 8 -8: X=0.00000000 Y=0.90120000 Z=0.75000000 B NPT= 781 R0=.000100000 RMT= 1.14 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.27570000 Y=0.00850000 Z=0.33590000 MULT= 4 ISPLIT= 8 -9: X=0.72430000 Y=0.99150000 Z=0.83590000 -9: X=0.27570000 Y=0.99150000 Z=0.66410000 -9: X=0.72430000 Y=0.00850000 Z=0.16410000 B NPT= 781 R0=.000100000 RMT= 1.14 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=0.12610000 Y=0.17410000 Z=0.42090000 MULT= 4 ISPLIT= 8 -10: X=0.87390000 Y=0.82590000 Z=0.92090000 -10: X=0.12610000 Y=0.82590000 Z=0.57910000 -10: X=0.87390000 Y=0.17410000 Z=0.07910000 B NPT= 781 R0=.000100000 RMT= 1.14 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 -11: X=0.13120000 Y=0.30820000 Z=0.04500000 MULT= 4 ISPLIT= 8 -11: X=0.86880000 Y=0.69180000 Z=0.54500000 -11: X=0.13120000 Y=0.69180000 Z=0.95500000 -11: X=0.86880000 Y=0.30820000 Z=0.45500000 Li NPT= 781 R0=.000100000 RMT= 1.56 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.00000000 Y=0.32770000 Z=0.25000000 MULT= 2 ISPLIT= 8 -12: X=0.00000000 Y=0.67230000 Z=0.75000000 Li NPT= 781 R0=.000100000 RMT= 1.56 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000