R LATTICE,NONEQUIV.ATOMS 4 166 R-3m MODE OF CALC=RELA unit=bohr 10.315070 10.315070 23.154812 90.000000 90.000000120.000000 ATOM -1: X=0.70840000 Y=0.19211000 Z=0.70840000 MULT= 6 ISPLIT= 8 -1: X=0.29160000 Y=0.80789000 Z=0.29160000 -1: X=0.19211000 Y=0.70840000 Z=0.70840000 -1: X=0.80789000 Y=0.29160000 Z=0.29160000 -1: X=0.70840000 Y=0.70840000 Z=0.19211000 -1: X=0.29160000 Y=0.29160000 Z=0.80789000 B NPT= 781 R0=.000100000 RMT= 1.36 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.50300000 Y=0.14361000 Z=0.50300000 MULT= 6 ISPLIT= 8 -2: X=0.49700000 Y=0.85639000 Z=0.49700000 -2: X=0.14361000 Y=0.50300000 Z=0.50300000 -2: X=0.85639000 Y=0.49700000 Z=0.49700000 -2: X=0.50300000 Y=0.50300000 Z=0.14361000 -2: X=0.49700000 Y=0.49700000 Z=0.85639000 B NPT= 781 R0=.000100000 RMT= 1.36 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.12510000 Y=0.12510000 Z=0.12510000 MULT= 2 ISPLIT= 4 -3: X=0.87490000 Y=0.87490000 Z=0.87490000 N NPT= 781 R0=.000100000 RMT= 1.50 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 B NPT= 781 R0=.000100000 RMT= 1.36 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000