B LATTICE,NONEQUIV.ATOMS 4 204 Im-3 MODE OF CALC=RELA unit=bohr 22.279871 22.279871 22.279871 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.06110000 Z=0.29680000 MULT=12 ISPLIT= 8 -1: X=0.00000000 Y=0.93890000 Z=0.70320000 -1: X=0.00000000 Y=0.93890000 Z=0.29680000 -1: X=0.00000000 Y=0.06110000 Z=0.70320000 -1: X=0.29680000 Y=0.00000000 Z=0.06110000 -1: X=0.70320000 Y=0.00000000 Z=0.93890000 -1: X=0.70320000 Y=0.00000000 Z=0.06110000 -1: X=0.29680000 Y=0.00000000 Z=0.93890000 -1: X=0.06110000 Y=0.29680000 Z=0.00000000 -1: X=0.93890000 Y=0.70320000 Z=0.00000000 -1: X=0.06110000 Y=0.70320000 Z=0.00000000 -1: X=0.93890000 Y=0.29680000 Z=0.00000000 C NPT= 781 R0=.000100000 RMT= 1.35 Z: 6.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.09890000 Y=0.12220000 Z=0.25900000 MULT=24 ISPLIT= 8 -2: X=0.90110000 Y=0.87780000 Z=0.74100000 -2: X=0.90110000 Y=0.87780000 Z=0.25900000 -2: X=0.09890000 Y=0.12220000 Z=0.74100000 -2: X=0.09890000 Y=0.87780000 Z=0.74100000 -2: X=0.90110000 Y=0.12220000 Z=0.25900000 -2: X=0.25900000 Y=0.09890000 Z=0.12220000 -2: X=0.74100000 Y=0.90110000 Z=0.87780000 -2: X=0.90110000 Y=0.12220000 Z=0.74100000 -2: X=0.09890000 Y=0.87780000 Z=0.25900000 -2: X=0.74100000 Y=0.90110000 Z=0.12220000 -2: X=0.25900000 Y=0.09890000 Z=0.87780000 -2: X=0.25900000 Y=0.90110000 Z=0.87780000 -2: X=0.74100000 Y=0.09890000 Z=0.12220000 -2: X=0.74100000 Y=0.09890000 Z=0.87780000 -2: X=0.25900000 Y=0.90110000 Z=0.12220000 -2: X=0.12220000 Y=0.25900000 Z=0.09890000 -2: X=0.87780000 Y=0.74100000 Z=0.90110000 -2: X=0.87780000 Y=0.74100000 Z=0.09890000 -2: X=0.12220000 Y=0.25900000 Z=0.90110000 -2: X=0.12220000 Y=0.74100000 Z=0.90110000 -2: X=0.87780000 Y=0.25900000 Z=0.09890000 -2: X=0.87780000 Y=0.25900000 Z=0.90110000 -2: X=0.12220000 Y=0.74100000 Z=0.09890000 C NPT= 781 R0=.000100000 RMT= 1.35 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.06110000 Y=0.22120000 Z=0.19780000 MULT=24 ISPLIT= 8 -3: X=0.93890000 Y=0.77880000 Z=0.80220000 -3: X=0.93890000 Y=0.77880000 Z=0.19780000 -3: X=0.06110000 Y=0.22120000 Z=0.80220000 -3: X=0.06110000 Y=0.77880000 Z=0.80220000 -3: X=0.93890000 Y=0.22120000 Z=0.19780000 -3: X=0.19780000 Y=0.06110000 Z=0.22120000 -3: X=0.80220000 Y=0.93890000 Z=0.77880000 -3: X=0.93890000 Y=0.22120000 Z=0.80220000 -3: X=0.06110000 Y=0.77880000 Z=0.19780000 -3: X=0.80220000 Y=0.93890000 Z=0.22120000 -3: X=0.19780000 Y=0.06110000 Z=0.77880000 -3: X=0.19780000 Y=0.93890000 Z=0.77880000 -3: X=0.80220000 Y=0.06110000 Z=0.22120000 -3: X=0.80220000 Y=0.06110000 Z=0.77880000 -3: X=0.19780000 Y=0.93890000 Z=0.22120000 -3: X=0.22120000 Y=0.19780000 Z=0.06110000 -3: X=0.77880000 Y=0.80220000 Z=0.93890000 -3: X=0.77880000 Y=0.80220000 Z=0.06110000 -3: X=0.22120000 Y=0.19780000 Z=0.93890000 -3: X=0.22120000 Y=0.80220000 Z=0.93890000 -3: X=0.77880000 Y=0.19780000 Z=0.06110000 -3: X=0.77880000 Y=0.19780000 Z=0.93890000 -3: X=0.22120000 Y=0.80220000 Z=0.06110000 C NPT= 781 R0=.000100000 RMT= 1.35 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.22190000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT= 8 -4: X=0.77810000 Y=0.00000000 Z=0.50000000 -4: X=0.50000000 Y=0.22190000 Z=0.00000000 -4: X=0.50000000 Y=0.77810000 Z=0.00000000 -4: X=0.00000000 Y=0.50000000 Z=0.22190000 -4: X=0.00000000 Y=0.50000000 Z=0.77810000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000