P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 10.751408 15.247066 10.760856 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 1.98 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.49410000 Y=0.25000000 Z=0.00100000 MULT= 4 ISPLIT= 8 -2: X=0.50590000 Y=0.75000000 Z=0.99900000 -2: X=0.99410000 Y=0.25000000 Z=0.49900000 -2: X=0.00590000 Y=0.75000000 Z=0.50100000 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 -3: X=0.00270000 Y=0.25000000 Z=0.02460000 MULT= 4 ISPLIT= 8 -3: X=0.99730000 Y=0.75000000 Z=0.97540000 -3: X=0.50270000 Y=0.25000000 Z=0.47540000 -3: X=0.49730000 Y=0.75000000 Z=0.52460000 O NPT= 781 R0=.000100000 RMT= 1.80 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.26950000 Y=0.51350000 Z=0.22820000 MULT= 8 ISPLIT= 8 -4: X=0.73050000 Y=0.48650000 Z=0.77180000 -4: X=0.76950000 Y=0.51350000 Z=0.27180000 -4: X=0.23050000 Y=0.48650000 Z=0.72820000 -4: X=0.23050000 Y=0.01350000 Z=0.72820000 -4: X=0.76950000 Y=0.98650000 Z=0.27180000 -4: X=0.73050000 Y=0.01350000 Z=0.77180000 -4: X=0.26950000 Y=0.98650000 Z=0.22820000 O NPT= 781 R0=.000100000 RMT= 1.80 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000