H LATTICE,NONEQUIV.ATOMS 16 143 P3 MODE OF CALC=RELA unit=bohr 21.939720 21.939720 8.957302 90.000000 90.000000120.000000 ATOM -1: X=0.33410000 Y=0.33340000 Z=0.00000000 MULT= 3 ISPLIT= 8 -1: X=0.66660000 Y=0.00070000 Z=0.00000000 -1: X=0.99930000 Y=0.66590000 Z=0.00000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.90720000 MULT= 1 ISPLIT= 4 Ge NPT= 781 R0=.000050000 RMT= 1.59 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=0.33333333 Y=0.66666667 Z=0.10240000 MULT= 1 ISPLIT= 4 Ge NPT= 781 R0=.000050000 RMT= 1.59 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=0.66666667 Y=0.33333333 Z=0.00620000 MULT= 1 ISPLIT= 4 Ge NPT= 781 R0=.000050000 RMT= 1.59 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=0.00520000 Y=0.18520000 Z=0.41110000 MULT= 3 ISPLIT= 8 -5: X=0.81480000 Y=0.82000000 Z=0.41110000 -5: X=0.18000000 Y=0.99480000 Z=0.41110000 Ge NPT= 781 R0=.000050000 RMT= 1.59 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=0.48690000 Y=0.15430000 Z=0.50510000 MULT= 3 ISPLIT= 8 -6: X=0.84570000 Y=0.33260000 Z=0.50510000 -6: X=0.66740000 Y=0.51310000 Z=0.50510000 Ge NPT= 781 R0=.000050000 RMT= 1.59 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 -7: X=0.15390000 Y=0.48200000 Z=0.59290000 MULT= 3 ISPLIT= 8 -7: X=0.51800000 Y=0.67190000 Z=0.59290000 -7: X=0.32810000 Y=0.84610000 Z=0.59290000 Ge NPT= 781 R0=.000050000 RMT= 1.59 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 -8: X=0.08270000 Y=0.15410000 Z=0.11930000 MULT= 3 ISPLIT= 8 -8: X=0.84590000 Y=0.92860000 Z=0.11930000 -8: X=0.07140000 Y=0.91730000 Z=0.11930000 O NPT= 781 R0=.000100000 RMT= 1.44 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=0.59260000 Y=0.17690000 Z=0.21600000 MULT= 3 ISPLIT= 8 -9: X=0.82310000 Y=0.41570000 Z=0.21600000 -9: X=0.58430000 Y=0.40740000 Z=0.21600000 O NPT= 781 R0=.000100000 RMT= 1.44 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=0.34760000 Y=0.12220000 Z=0.31010000 MULT= 3 ISPLIT= 8 -10: X=0.87780000 Y=0.22540000 Z=0.31010000 -10: X=0.77460000 Y=0.65240000 Z=0.31010000 O NPT= 781 R0=.000100000 RMT= 1.44 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=0.00560000 Y=0.44950000 Z=0.69650000 MULT= 3 ISPLIT= 8 -11: X=0.55050000 Y=0.55610000 Z=0.69650000 -11: X=0.44390000 Y=0.99440000 Z=0.69650000 O NPT= 781 R0=.000100000 RMT= 1.44 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=0.26070000 Y=0.52570000 Z=0.89800000 MULT= 3 ISPLIT= 8 -12: X=0.47430000 Y=0.73500000 Z=0.89800000 -12: X=0.26500000 Y=0.73930000 Z=0.89800000 O NPT= 781 R0=.000100000 RMT= 1.44 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=0.15720000 Y=0.08360000 Z=0.64300000 MULT= 3 ISPLIT= 8 -13: X=0.91640000 Y=0.07360000 Z=0.64300000 -13: X=0.92640000 Y=0.84280000 Z=0.64300000 O NPT= 781 R0=.000100000 RMT= 1.44 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=0.14310000 Y=0.33500000 Z=0.49300000 MULT= 3 ISPLIT= 8 -14: X=0.66500000 Y=0.80810000 Z=0.49300000 -14: X=0.19190000 Y=0.85690000 Z=0.49300000 O NPT= 781 R0=.000100000 RMT= 1.44 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=0.18210000 Y=0.59410000 Z=0.32740000 MULT= 3 ISPLIT= 8 -15: X=0.40590000 Y=0.58800000 Z=0.32740000 -15: X=0.41200000 Y=0.81790000 Z=0.32740000 O NPT= 781 R0=.000100000 RMT= 1.44 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=0.51560000 Y=0.26810000 Z=0.74700000 MULT= 3 ISPLIT= 8 -16: X=0.73190000 Y=0.24750000 Z=0.74700000 -16: X=0.75250000 Y=0.48440000 Z=0.74700000 O NPT= 781 R0=.000100000 RMT= 1.44 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000