H LATTICE,NONEQUIV.ATOMS 5 152 P3121 MODE OF CALC=RELA unit=bohr 9.491716 9.491716 23.536917 90.000000 90.000000120.000000 ATOM -1: X=0.07000000 Y=0.40500000 Z=0.42230000 MULT= 6 ISPLIT= 8 -1: X=0.59500000 Y=0.66500000 Z=0.75563333 -1: X=0.40500000 Y=0.07000000 Z=0.57770000 -1: X=0.33500000 Y=0.93000000 Z=0.08896667 -1: X=0.93000000 Y=0.33500000 Z=0.91103333 -1: X=0.66500000 Y=0.59500000 Z=0.24436667 Li NPT= 781 R0=.000100000 RMT= 1.62 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.41820000 Y=0.00000000 Z=0.33333333 MULT= 3 ISPLIT= 8 -2: X=0.00000000 Y=0.41820000 Z=0.66666666 -2: X=0.58180000 Y=0.58180000 Z=0.00000000 Sr NPT= 781 R0=.000010000 RMT= 2.42 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.27720000 Y=0.00000000 Z=0.83333333 MULT= 3 ISPLIT= 8 -3: X=0.00000000 Y=0.27720000 Z=0.16666666 -3: X=0.72280000 Y=0.72280000 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 1.42 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.03610000 Y=0.48430000 Z=0.06070000 MULT= 6 ISPLIT= 8 -4: X=0.51570000 Y=0.55180000 Z=0.39403333 -4: X=0.48430000 Y=0.03610000 Z=0.93930000 -4: X=0.44820000 Y=0.96390000 Z=0.72736667 -4: X=0.96390000 Y=0.44820000 Z=0.27263333 -4: X=0.55180000 Y=0.51570000 Z=0.60596667 O NPT= 781 R0=.000100000 RMT= 1.65 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 -5: X=0.30480000 Y=0.23860000 Z=0.16940000 MULT= 6 ISPLIT= 8 -5: X=0.76140000 Y=0.06620000 Z=0.50273333 -5: X=0.23860000 Y=0.30480000 Z=0.83060000 -5: X=0.93380000 Y=0.69520000 Z=0.83606667 -5: X=0.69520000 Y=0.93380000 Z=0.16393333 -5: X=0.06620000 Y=0.76140000 Z=0.49726667 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000