H LATTICE,NONEQUIV.ATOMS 5 156 P3m1 MODE OF CALC=RELA unit=bohr 13.419323 13.419323 11.912834 90.000000 90.000000120.000000 ATOM -1: X=0.19738000 Y=0.80262000 Z=0.77740000 MULT= 3 ISPLIT= 8 -1: X=0.19738000 Y=0.39476000 Z=0.77740000 -1: X=0.60524000 Y=0.80262000 Z=0.77740000 Nb NPT= 781 R0=.000010000 RMT= 2.39 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Br NPT= 781 R0=.000050000 RMT= 2.39 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.83195000 Y=0.16805000 Z=0.54900000 MULT= 3 ISPLIT= 8 -3: X=0.83195000 Y=0.66390000 Z=0.54900000 -3: X=0.33610000 Y=0.16805000 Z=0.54900000 Br NPT= 781 R0=.000050000 RMT= 2.39 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.50210000 Y=0.49790000 Z=0.04460000 MULT= 3 ISPLIT= 8 -4: X=0.50210000 Y=0.00420000 Z=0.04460000 -4: X=0.99580000 Y=0.49790000 Z=0.04460000 Br NPT= 781 R0=.000050000 RMT= 2.39 Z: 35.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.33333333 Y=0.66666667 Z=0.50210000 MULT= 1 ISPLIT= 4 S NPT= 781 R0=.000100000 RMT= 2.09 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000