R LATTICE,NONEQUIV.ATOMS 3 160 R3m MODE OF CALC=RELA unit=bohr 10.710024 10.710024 13.177627 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 K NPT= 781 R0=.000050000 RMT= 2.50000 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 -2: X=0.48660000 Y=0.48660000 Z=0.48660000 MULT= 1 ISPLIT= 4 Nb NPT= 781 R0=.000010000 RMT= 1.86 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.51760000 Y=0.01781000 Z=0.51760000 MULT= 3 ISPLIT= 8 -3: X=0.01781000 Y=0.51760000 Z=0.51760000 -3: X=0.51760000 Y=0.51760000 Z=0.01781000 O NPT= 781 R0=.000100000 RMT= 1.69 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000