B LATTICE,NONEQUIV.ATOMS 4 141 I41/amd MODE OF CALC=RELA unit=bohr 7.222533 7.222533 51.101974 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.37500000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.75000000 Z=0.62500000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.80380000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.19620000 -2: X=0.00000000 Y=0.75000000 Z=0.05380000 -2: X=0.50000000 Y=0.75000000 Z=0.44620000 Li NPT= 781 R0=.000100000 RMT= 1.66 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.25000000 Z=0.19280000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.75000000 Z=0.80720000 -3: X=0.00000000 Y=0.75000000 Z=0.44280000 -3: X=0.50000000 Y=0.75000000 Z=0.05720000 N NPT= 781 R0=.000100000 RMT= 1.93 Z: 7.00000 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=0.27100000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.75000000 Z=0.72900000 -4: X=0.00000000 Y=0.75000000 Z=0.52100000 -4: X=0.50000000 Y=0.75000000 Z=0.97900000 Li NPT= 781 R0=.000100000 RMT= 1.66 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000