B LATTICE,NONEQUIV.ATOMS 6 46 Ima2 MODE OF CALC=RELA unit=bohr 29.933262 11.430953 10.979309 90.000000 90.000000 90.000000 ATOM -1: X=0.10700000 Y=0.52200000 Z=0.00900000 MULT= 4 ISPLIT= 8 -1: X=0.89300000 Y=0.47800000 Z=0.00900000 -1: X=0.89300000 Y=0.02200000 Z=0.50900000 -1: X=0.10700000 Y=0.97800000 Z=0.50900000 Sr NPT= 781 R0=.000010000 RMT= 2.34 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 In NPT= 781 R0=.000010000 RMT= 1.99 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.06500000 Z=0.04300000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.93500000 Z=0.04300000 In NPT= 781 R0=.000010000 RMT= 1.99 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.01400000 Y=0.23800000 Z=0.25500000 MULT= 4 ISPLIT= 8 -4: X=0.98600000 Y=0.76200000 Z=0.25500000 -4: X=0.98600000 Y=0.73800000 Z=0.75500000 -4: X=0.01400000 Y=0.26200000 Z=0.75500000 O NPT= 781 R0=.000100000 RMT= 1.71 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=0.14000000 Y=0.57700000 Z=0.46400000 MULT= 4 ISPLIT= 8 -5: X=0.86000000 Y=0.42300000 Z=0.46400000 -5: X=0.86000000 Y=0.07700000 Z=0.96400000 -5: X=0.14000000 Y=0.92300000 Z=0.96400000 O NPT= 781 R0=.000100000 RMT= 1.71 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 -6: X=0.25000000 Y=0.14200000 Z=0.39500000 MULT= 2 ISPLIT= 8 -6: X=0.75000000 Y=0.85800000 Z=0.39500000 O NPT= 781 R0=.000100000 RMT= 1.71 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000