H LATTICE,NONEQUIV.ATOMS 4 152 P3121 MODE OF CALC=RELA unit=bohr 9.435403 9.435403 21.478627 90.000000 90.000000120.000000 ATOM -1: X=0.45040000 Y=0.00000000 Z=0.83333333 MULT= 3 ISPLIT= 8 -1: X=0.00000000 Y=0.45040000 Z=0.16666666 -1: X=0.54960000 Y=0.54960000 Z=0.50000000 Ga NPT= 781 R0=.000050000 RMT= 1.74 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 -2: X=0.44990000 Y=0.00000000 Z=0.33333333 MULT= 3 ISPLIT= 8 -2: X=0.00000000 Y=0.44990000 Z=0.66666666 -2: X=0.55010000 Y=0.55010000 Z=0.00000000 As NPT= 781 R0=.000050000 RMT= 1.69 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.30850000 Y=0.39950000 Z=0.11920000 MULT= 6 ISPLIT= 8 -3: X=0.60050000 Y=0.90900000 Z=0.45253333 -3: X=0.39950000 Y=0.30850000 Z=0.88080000 -3: X=0.09100000 Y=0.69150000 Z=0.78586667 -3: X=0.69150000 Y=0.09100000 Z=0.21413333 -3: X=0.90900000 Y=0.60050000 Z=0.54746667 O NPT= 781 R0=.000100000 RMT= 1.53 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 -4: X=0.39900000 Y=0.30350000 Z=0.37550000 MULT= 6 ISPLIT= 8 -4: X=0.69650000 Y=0.09550000 Z=0.70883333 -4: X=0.30350000 Y=0.39900000 Z=0.62450000 -4: X=0.90450000 Y=0.60100000 Z=0.04216667 -4: X=0.60100000 Y=0.90450000 Z=0.95783333 -4: X=0.09550000 Y=0.69650000 Z=0.29116667 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000