B LATTICE,NONEQUIV.ATOMS 8 142 I41/acd MODE OF CALC=RELA unit=bohr 19.316403 19.316403 38.632805 90.000000 90.000000 90.000000 ATOM -1: X=0.13010000 Y=0.10550000 Z=0.06270000 MULT=16 ISPLIT= 8 -1: X=0.86990000 Y=0.89450000 Z=0.93730000 -1: X=0.14450000 Y=0.88010000 Z=0.31270000 -1: X=0.35550000 Y=0.61990000 Z=0.18730000 -1: X=0.86990000 Y=0.10550000 Z=0.56270000 -1: X=0.13010000 Y=0.89450000 Z=0.43730000 -1: X=0.86990000 Y=0.39450000 Z=0.06270000 -1: X=0.13010000 Y=0.60550000 Z=0.93730000 -1: X=0.14450000 Y=0.61990000 Z=0.81270000 -1: X=0.35550000 Y=0.88010000 Z=0.68730000 -1: X=0.35550000 Y=0.11990000 Z=0.81270000 -1: X=0.14450000 Y=0.38010000 Z=0.68730000 -1: X=0.13010000 Y=0.39450000 Z=0.56270000 -1: X=0.86990000 Y=0.60550000 Z=0.43730000 -1: X=0.35550000 Y=0.38010000 Z=0.31270000 -1: X=0.14450000 Y=0.11990000 Z=0.18730000 Be NPT= 781 R0=.000100000 RMT= 1.86 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.11720000 Y=0.13690000 Z=0.31810000 MULT=16 ISPLIT= 8 -2: X=0.88280000 Y=0.86310000 Z=0.68190000 -2: X=0.11310000 Y=0.86720000 Z=0.56810000 -2: X=0.38690000 Y=0.63280000 Z=0.93190000 -2: X=0.88280000 Y=0.13690000 Z=0.81810000 -2: X=0.11720000 Y=0.86310000 Z=0.18190000 -2: X=0.88280000 Y=0.36310000 Z=0.31810000 -2: X=0.11720000 Y=0.63690000 Z=0.68190000 -2: X=0.11310000 Y=0.63280000 Z=0.06810000 -2: X=0.38690000 Y=0.86720000 Z=0.43190000 -2: X=0.38690000 Y=0.13280000 Z=0.06810000 -2: X=0.11310000 Y=0.36720000 Z=0.43190000 -2: X=0.11720000 Y=0.36310000 Z=0.81810000 -2: X=0.88280000 Y=0.63690000 Z=0.18190000 -2: X=0.38690000 Y=0.36720000 Z=0.56810000 -2: X=0.11310000 Y=0.13280000 Z=0.93190000 Be NPT= 781 R0=.000100000 RMT= 1.86 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.13640000 Y=0.37440000 Z=0.05370000 MULT=16 ISPLIT= 8 -3: X=0.86360000 Y=0.62560000 Z=0.94630000 -3: X=0.87560000 Y=0.88640000 Z=0.30370000 -3: X=0.62440000 Y=0.61360000 Z=0.19630000 -3: X=0.86360000 Y=0.37440000 Z=0.55370000 -3: X=0.13640000 Y=0.62560000 Z=0.44630000 -3: X=0.86360000 Y=0.12560000 Z=0.05370000 -3: X=0.13640000 Y=0.87440000 Z=0.94630000 -3: X=0.87560000 Y=0.61360000 Z=0.80370000 -3: X=0.62440000 Y=0.88640000 Z=0.69630000 -3: X=0.62440000 Y=0.11360000 Z=0.80370000 -3: X=0.87560000 Y=0.38640000 Z=0.69630000 -3: X=0.13640000 Y=0.12560000 Z=0.55370000 -3: X=0.86360000 Y=0.87440000 Z=0.44630000 -3: X=0.62440000 Y=0.38640000 Z=0.30370000 -3: X=0.87560000 Y=0.11360000 Z=0.19630000 Be NPT= 781 R0=.000100000 RMT= 1.86 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.25000000 Z=0.37500000 MULT= 4 ISPLIT=-2 -4: X=0.00000000 Y=0.75000000 Z=0.62500000 -4: X=0.00000000 Y=0.25000000 Z=0.87500000 -4: X=0.00000000 Y=0.75000000 Z=0.12500000 P NPT= 781 R0=.000100000 RMT= 1.96 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.25000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.75000000 Z=0.87500000 -5: X=0.00000000 Y=0.75000000 Z=0.37500000 -5: X=0.50000000 Y=0.75000000 Z=0.12500000 P NPT= 781 R0=.000100000 RMT= 1.96 Z: 15.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 8 ISPLIT= 8 -6: X=0.25000000 Y=0.75000000 Z=0.25000000 -6: X=0.00000000 Y=0.00000000 Z=0.50000000 -6: X=0.00000000 Y=0.50000000 Z=0.00000000 -6: X=0.25000000 Y=0.75000000 Z=0.75000000 -6: X=0.25000000 Y=0.25000000 Z=0.75000000 -6: X=0.00000000 Y=0.50000000 Z=0.50000000 -6: X=0.25000000 Y=0.25000000 Z=0.25000000 P NPT= 781 R0=.000100000 RMT= 1.96 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.01730000 Y=0.00000000 Z=0.25000000 MULT= 8 ISPLIT= 8 -7: X=0.98270000 Y=0.00000000 Z=0.75000000 -7: X=0.25000000 Y=0.76730000 Z=0.50000000 -7: X=0.25000000 Y=0.73270000 Z=0.00000000 -7: X=0.98270000 Y=0.50000000 Z=0.25000000 -7: X=0.01730000 Y=0.50000000 Z=0.75000000 -7: X=0.25000000 Y=0.23270000 Z=0.00000000 -7: X=0.25000000 Y=0.26730000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 1.96 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.24210000 Y=0.49210000 Z=0.12500000 MULT= 8 ISPLIT= 8 -8: X=0.75790000 Y=0.50790000 Z=0.87500000 -8: X=0.75790000 Y=0.99210000 Z=0.37500000 -8: X=0.74210000 Y=0.50790000 Z=0.12500000 -8: X=0.75790000 Y=0.49210000 Z=0.62500000 -8: X=0.24210000 Y=0.50790000 Z=0.37500000 -8: X=0.75790000 Y=0.00790000 Z=0.12500000 -8: X=0.24210000 Y=0.99210000 Z=0.87500000 P NPT= 781 R0=.000100000 RMT= 1.96 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000