H LATTICE,NONEQUIV.ATOMS 4 194 P63/mmc MODE OF CALC=RELA unit=bohr 18.989102 18.989102 13.487920 90.000000 90.000000120.000000 ATOM -1: X=0.16847000 Y=0.33694000 Z=0.03927000 MULT=12 ISPLIT= 8 -1: X=0.83153000 Y=0.66306000 Z=0.96073000 -1: X=0.83153000 Y=0.16847000 Z=0.53927000 -1: X=0.16847000 Y=0.83153000 Z=0.46073000 -1: X=0.33694000 Y=0.16847000 Z=0.53927000 -1: X=0.66306000 Y=0.83153000 Z=0.46073000 -1: X=0.66306000 Y=0.83153000 Z=0.03927000 -1: X=0.33694000 Y=0.16847000 Z=0.96073000 -1: X=0.83153000 Y=0.66306000 Z=0.53927000 -1: X=0.16847000 Y=0.33694000 Z=0.46073000 -1: X=0.16847000 Y=0.83153000 Z=0.03927000 -1: X=0.83153000 Y=0.16847000 Z=0.96073000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 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=0.25000000 MULT= 2 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.75000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.54020000 Y=0.08040000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.45980000 Y=0.91960000 Z=0.75000000 -3: X=0.45980000 Y=0.54020000 Z=0.75000000 -3: X=0.54020000 Y=0.45980000 Z=0.25000000 -3: X=0.08040000 Y=0.54020000 Z=0.75000000 -3: X=0.91960000 Y=0.45980000 Z=0.25000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000