CXZ LATTICE,NONEQUIV.ATOMS 18 5 B2 MODE OF CALC=RELA unit=bohr 23.489296 14.154049 15.117809 90.000000 90.000000 89.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.76600000 MULT= 1 ISPLIT= 8 Ge NPT= 781 R0=.000050000 RMT= 1.69 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.90540000 Y=0.32840000 Z=0.41140000 MULT= 2 ISPLIT= 8 -2: X=0.09460000 Y=0.67160000 Z=0.41140000 Ge NPT= 781 R0=.000050000 RMT= 1.69 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.90100000 Y=0.23930000 Z=0.01590000 MULT= 2 ISPLIT= 8 -3: X=0.09900000 Y=0.76070000 Z=0.01590000 Ge NPT= 781 R0=.000050000 RMT= 1.69 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.73500000 Y=0.05060000 Z=0.34340000 MULT= 2 ISPLIT= 8 -4: X=0.26500000 Y=0.94940000 Z=0.34340000 Ge NPT= 781 R0=.000050000 RMT= 1.69 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.65230000 Y=0.29380000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.34770000 Y=0.70620000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 1.69 Z: 32.00000 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=0.69900000 MULT= 1 ISPLIT= 8 Li NPT= 781 R0=.000100000 RMT= 1.61 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 -7: X=0.00000000 Y=0.00000000 Z=0.32400000 MULT= 1 ISPLIT= 8 Li NPT= 781 R0=.000100000 RMT= 1.61 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 -8: X=0.78850000 Y=0.62300000 Z=0.12900000 MULT= 2 ISPLIT= 8 -8: X=0.21150000 Y=0.37700000 Z=0.12900000 Li NPT= 781 R0=.000100000 RMT= 1.61 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 -9: X=0.93110000 Y=0.20310000 Z=0.22570000 MULT= 2 ISPLIT= 8 -9: X=0.06890000 Y=0.79690000 Z=0.22570000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.38510000 Y=0.02690000 Z=0.42130000 MULT= 2 ISPLIT= 8 -10: X=0.61490000 Y=0.97310000 Z=0.42130000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.61770000 Y=0.49640000 Z=0.14500000 MULT= 2 ISPLIT= 8 -11: X=0.38230000 Y=0.50360000 Z=0.14500000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.70670000 Y=0.61430000 Z=0.49590000 MULT= 2 ISPLIT= 8 -12: X=0.29330000 Y=0.38570000 Z=0.49590000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.78480000 Y=0.22510000 Z=0.46660000 MULT= 2 ISPLIT= 8 -13: X=0.21520000 Y=0.77490000 Z=0.46660000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.68800000 Y=0.12100000 Z=0.15280000 MULT= 2 ISPLIT= 8 -14: X=0.31200000 Y=0.87900000 Z=0.15280000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.67290000 Y=0.13610000 Z=0.82200000 MULT= 2 ISPLIT= 8 -15: X=0.32710000 Y=0.86390000 Z=0.82200000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.89050000 Y=0.54780000 Z=0.33360000 MULT= 2 ISPLIT= 8 -16: X=0.10950000 Y=0.45220000 Z=0.33360000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.51160000 Y=0.31540000 Z=0.41220000 MULT= 2 ISPLIT= 8 -17: X=0.48840000 Y=0.68460000 Z=0.41220000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.50730000 Y=0.21630000 Z=0.02870000 MULT= 2 ISPLIT= 8 -18: X=0.49270000 Y=0.78370000 Z=0.02870000 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000