R LATTICE,NONEQUIV.ATOMS 7 166 R-3m MODE OF CALC=RELA unit=bohr 11.824017 11.824017 57.260591 90.000000 90.000000120.000000 ATOM -1: X=0.37200000 Y=0.37200000 Z=0.37200000 MULT= 2 ISPLIT= 4 -1: X=0.62800000 Y=0.62800000 Z=0.62800000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.21920000 Y=0.21920000 Z=0.21920000 MULT= 2 ISPLIT= 4 -2: X=0.78080000 Y=0.78080000 Z=0.78080000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.09780000 Y=0.09780000 Z=0.09780000 MULT= 2 ISPLIT= 4 -3: X=0.90220000 Y=0.90220000 Z=0.90220000 Na NPT= 781 R0=.000100000 RMT= 2.09 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Ga NPT= 781 R0=.000050000 RMT= 1.83 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ga NPT= 781 R0=.000050000 RMT= 1.83 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.89740000 Y=0.31859000 Z=0.89740000 MULT= 6 ISPLIT= 8 -6: X=0.10260000 Y=0.68141000 Z=0.10260000 -6: X=0.31859000 Y=0.89740000 Z=0.89740000 -6: X=0.68141000 Y=0.10260000 Z=0.10260000 -6: X=0.89740000 Y=0.89740000 Z=0.31859000 -6: X=0.10260000 Y=0.10260000 Z=0.68141000 F NPT= 781 R0=.000100000 RMT= 1.74 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.68050000 Y=0.24569000 Z=0.68050000 MULT= 6 ISPLIT= 8 -7: X=0.31950000 Y=0.75431000 Z=0.31950000 -7: X=0.24569000 Y=0.68050000 Z=0.68050000 -7: X=0.75431000 Y=0.31950000 Z=0.31950000 -7: X=0.68050000 Y=0.68050000 Z=0.24569000 -7: X=0.31950000 Y=0.31950000 Z=0.75431000 F NPT= 781 R0=.000100000 RMT= 1.74 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000