P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 13.432173 18.465459 12.737888 90.000000 90.000000 90.000000 ATOM -1: X=0.42330000 Y=0.25000000 Z=0.02310000 MULT= 4 ISPLIT= 8 -1: X=0.57670000 Y=0.75000000 Z=0.97690000 -1: X=0.92330000 Y=0.25000000 Z=0.47690000 -1: X=0.07670000 Y=0.75000000 Z=0.52310000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 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 -3: X=0.19640000 Y=0.04860000 Z=0.30810000 MULT= 8 ISPLIT= 8 -3: X=0.80360000 Y=0.95140000 Z=0.69190000 -3: X=0.69640000 Y=0.04860000 Z=0.19190000 -3: X=0.30360000 Y=0.95140000 Z=0.80810000 -3: X=0.30360000 Y=0.54860000 Z=0.80810000 -3: X=0.69640000 Y=0.45140000 Z=0.19190000 -3: X=0.80360000 Y=0.54860000 Z=0.69190000 -3: X=0.19640000 Y=0.45140000 Z=0.30810000 S NPT= 781 R0=.000100000 RMT= 2.20 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.51880000 Y=0.25000000 Z=0.59540000 MULT= 4 ISPLIT= 8 -4: X=0.48120000 Y=0.75000000 Z=0.40460000 -4: X=0.01880000 Y=0.25000000 Z=0.90460000 -4: X=0.98120000 Y=0.75000000 Z=0.09540000 S NPT= 781 R0=.000100000 RMT= 2.20 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000