H LATTICE,NONEQUIV.ATOMS 6 193 P63/mcm MODE OF CALC=RELA unit=bohr 17.306868 17.306868 22.753059 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 4 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.00000000 -1: X=0.66666666 Y=0.33333333 Z=0.50000000 -1: X=0.33333334 Y=0.66666667 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 1.88 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.24888000 Y=0.00000000 Z=0.09468000 MULT=12 ISPLIT= 8 -2: X=0.75112000 Y=0.00000000 Z=0.90532000 -2: X=0.24888000 Y=0.24888000 Z=0.59468000 -2: X=0.75112000 Y=0.75112000 Z=0.40532000 -2: X=0.00000000 Y=0.24888000 Z=0.09468000 -2: X=0.00000000 Y=0.75112000 Z=0.90532000 -2: X=0.75112000 Y=0.00000000 Z=0.59468000 -2: X=0.24888000 Y=0.00000000 Z=0.40532000 -2: X=0.75112000 Y=0.75112000 Z=0.09468000 -2: X=0.24888000 Y=0.24888000 Z=0.90532000 -2: X=0.00000000 Y=0.75112000 Z=0.59468000 -2: X=0.00000000 Y=0.24888000 Z=0.40532000 Nb NPT= 781 R0=.000010000 RMT= 1.88 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.59380000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.40620000 Y=0.00000000 Z=0.75000000 -3: X=0.59380000 Y=0.59380000 Z=0.75000000 -3: X=0.40620000 Y=0.40620000 Z=0.25000000 -3: X=0.00000000 Y=0.59380000 Z=0.25000000 -3: X=0.00000000 Y=0.40620000 Z=0.75000000 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 -4: X=0.16750000 Y=0.48180000 Z=0.09580000 MULT=24 ISPLIT= 8 -4: X=0.83250000 Y=0.51820000 Z=0.90420000 -4: X=0.68570000 Y=0.16750000 Z=0.59580000 -4: X=0.31430000 Y=0.83250000 Z=0.40420000 -4: X=0.48180000 Y=0.16750000 Z=0.09580000 -4: X=0.51820000 Y=0.83250000 Z=0.90420000 -4: X=0.51820000 Y=0.68570000 Z=0.09580000 -4: X=0.48180000 Y=0.31430000 Z=0.90420000 -4: X=0.31430000 Y=0.48180000 Z=0.59580000 -4: X=0.68570000 Y=0.51820000 Z=0.40420000 -4: X=0.83250000 Y=0.51820000 Z=0.59580000 -4: X=0.16750000 Y=0.48180000 Z=0.40420000 -4: X=0.83250000 Y=0.31430000 Z=0.09580000 -4: X=0.16750000 Y=0.68570000 Z=0.90420000 -4: X=0.31430000 Y=0.83250000 Z=0.09580000 -4: X=0.68570000 Y=0.16750000 Z=0.90420000 -4: X=0.51820000 Y=0.83250000 Z=0.59580000 -4: X=0.48180000 Y=0.16750000 Z=0.40420000 -4: X=0.48180000 Y=0.31430000 Z=0.59580000 -4: X=0.51820000 Y=0.68570000 Z=0.40420000 -4: X=0.68570000 Y=0.51820000 Z=0.09580000 -4: X=0.31430000 Y=0.48180000 Z=0.90420000 -4: X=0.16750000 Y=0.68570000 Z=0.59580000 -4: X=0.83250000 Y=0.31430000 Z=0.40420000 O NPT= 781 R0=.000100000 RMT= 1.70 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=0.20060000 Y=0.00000000 Z=0.57400000 MULT=12 ISPLIT= 8 -5: X=0.79940000 Y=0.00000000 Z=0.42600000 -5: X=0.20060000 Y=0.20060000 Z=0.07400000 -5: X=0.79940000 Y=0.79940000 Z=0.92600000 -5: X=0.00000000 Y=0.20060000 Z=0.57400000 -5: X=0.00000000 Y=0.79940000 Z=0.42600000 -5: X=0.79940000 Y=0.00000000 Z=0.07400000 -5: X=0.20060000 Y=0.00000000 Z=0.92600000 -5: X=0.79940000 Y=0.79940000 Z=0.57400000 -5: X=0.20060000 Y=0.20060000 Z=0.42600000 -5: X=0.00000000 Y=0.79940000 Z=0.07400000 -5: X=0.00000000 Y=0.20060000 Z=0.92600000 O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.20700000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -6: X=0.79300000 Y=0.00000000 Z=0.75000000 -6: X=0.20700000 Y=0.20700000 Z=0.75000000 -6: X=0.79300000 Y=0.79300000 Z=0.25000000 -6: X=0.00000000 Y=0.20700000 Z=0.25000000 -6: X=0.00000000 Y=0.79300000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000