H LATTICE,NONEQUIV.ATOMS 6 186 P63mc MODE OF CALC=RELA unit=bohr 21.331229 21.331229 15.142376 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.20500000 MULT= 2 ISPLIT= 4 -1: X=0.66666666 Y=0.33333333 Z=0.70500000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.19953000 Y=0.80047000 Z=0.09850000 MULT= 6 ISPLIT= 8 -2: X=0.39906000 Y=0.19953000 Z=0.59850000 -2: X=0.80047000 Y=0.19953000 Z=0.59850000 -2: X=0.19953000 Y=0.39906000 Z=0.09850000 -2: X=0.60094000 Y=0.80047000 Z=0.09850000 -2: X=0.80047000 Y=0.60094000 Z=0.59850000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.55050000 MULT= 2 ISPLIT= 4 -3: X=0.66666666 Y=0.33333333 Z=0.05050000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.87550000 Y=0.12450000 Z=0.01860000 MULT= 6 ISPLIT= 8 -4: X=0.75100000 Y=0.87550000 Z=0.51860000 -4: X=0.12450000 Y=0.87550000 Z=0.51860000 -4: X=0.87550000 Y=0.75100000 Z=0.01860000 -4: X=0.24900000 Y=0.12450000 Z=0.01860000 -4: X=0.12450000 Y=0.24900000 Z=0.51860000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.52090000 Y=0.47910000 Z=0.31900000 MULT= 6 ISPLIT= 8 -5: X=0.04180000 Y=0.52090000 Z=0.81900000 -5: X=0.47910000 Y=0.52090000 Z=0.81900000 -5: X=0.52090000 Y=0.04180000 Z=0.31900000 -5: X=0.95820000 Y=0.47910000 Z=0.31900000 -5: X=0.47910000 Y=0.95820000 Z=0.81900000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.27680000 MULT= 2 ISPLIT= 4 -6: X=0.00000000 Y=0.00000000 Z=0.77680000 Cl NPT= 781 R0=.000100000 RMT= 2.50000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000