P LATTICE,NONEQUIV.ATOMS 2 221 Pm-3m MODE OF CALC=RELA unit=bohr 5.718311 5.718311 5.718311 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Sr NPT= 781 R0=.000010000 RMT= 2.46 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=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 2 O NPT= 781 R0=.000100000 RMT= 2.46 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000