P LATTICE,NONEQUIV.ATOMS 4 127 P4/mbm MODE OF CALC=RELA unit=bohr 10.737991 10.737991 7.824033 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT=-2 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.04 Z: 40.00000 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=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.00000000 Sr NPT= 781 R0=.000010000 RMT= 2.41 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 -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.85 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 -4: X=0.18900000 Y=0.68900000 Z=0.50000000 MULT= 4 ISPLIT= 8 -4: X=0.81100000 Y=0.31100000 Z=0.50000000 -4: X=0.31100000 Y=0.18900000 Z=0.50000000 -4: X=0.68900000 Y=0.81100000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.85 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000