R LATTICE,NONEQUIV.ATOMS 4 166 R-3m MODE OF CALC=RELA unit=bohr 12.509988 12.509988 54.887096 90.000000 90.000000120.000000 ATOM -1: X=0.30470000 Y=0.30470000 Z=0.30470000 MULT= 2 ISPLIT= 4 -1: X=0.69530000 Y=0.69530000 Z=0.69530000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.03980000 Y=0.03980000 Z=0.03980000 MULT= 2 ISPLIT= 4 -2: X=0.96020000 Y=0.96020000 Z=0.96020000 Ga NPT= 781 R0=.000050000 RMT= 2.17 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.68820000 Y=0.07321000 Z=0.68820000 MULT= 6 ISPLIT= 8 -3: X=0.31180000 Y=0.92679000 Z=0.31180000 -3: X=0.07321000 Y=0.68820000 Z=0.68820000 -3: X=0.92679000 Y=0.31180000 Z=0.31180000 -3: X=0.68820000 Y=0.68820000 Z=0.07321000 -3: X=0.31180000 Y=0.31180000 Z=0.92679000 Ga NPT= 781 R0=.000050000 RMT= 2.17 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.71740000 Y=0.29741000 Z=0.71740000 MULT= 6 ISPLIT= 8 -4: X=0.28260000 Y=0.70259000 Z=0.28260000 -4: X=0.29741000 Y=0.71740000 Z=0.71740000 -4: X=0.70259000 Y=0.28260000 Z=0.28260000 -4: X=0.71740000 Y=0.71740000 Z=0.29741000 -4: X=0.28260000 Y=0.28260000 Z=0.70259000 Ga NPT= 781 R0=.000050000 RMT= 2.17 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000