R LATTICE,NONEQUIV.ATOMS 4 166 R-3m MODE OF CALC=RELA unit=bohr 8.090485 8.090485 44.289509 90.000000 90.000000120.000000 ATOM -1: X=0.13767000 Y=0.13767000 Z=0.13767000 MULT= 2 ISPLIT= 4 -1: X=0.86233000 Y=0.86233000 Z=0.86233000 Li NPT= 781 R0=.000100000 RMT= 2.21 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 -2: X=0.42912000 Y=0.42912000 Z=0.42912000 MULT= 2 ISPLIT= 4 -2: X=0.57088000 Y=0.57088000 Z=0.57088000 Li NPT= 781 R0=.000100000 RMT= 2.21 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=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Sr NPT= 781 R0=.000010000 RMT= 2.50000 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 -4: X=0.24627000 Y=0.24627000 Z=0.24627000 MULT= 2 ISPLIT= 4 -4: X=0.75373000 Y=0.75373000 Z=0.75373000 P NPT= 781 R0=.000100000 RMT= 2.45 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000