P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 27.566380 9.356034 28.909597 90.000000 90.000000 90.000000 ATOM -1: X=0.17580000 Y=0.25000000 Z=0.01920000 MULT= 4 ISPLIT= 8 -1: X=0.82420000 Y=0.75000000 Z=0.98080000 -1: X=0.67580000 Y=0.25000000 Z=0.48080000 -1: X=0.32420000 Y=0.75000000 Z=0.51920000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.01440000 Y=0.25000000 Z=0.67630000 MULT= 4 ISPLIT= 8 -2: X=0.98560000 Y=0.75000000 Z=0.32370000 -2: X=0.51440000 Y=0.25000000 Z=0.82370000 -2: X=0.48560000 Y=0.75000000 Z=0.17630000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.25460000 Y=0.25000000 Z=0.30810000 MULT= 4 ISPLIT= 8 -3: X=0.74540000 Y=0.75000000 Z=0.69190000 -3: X=0.75460000 Y=0.25000000 Z=0.19190000 -3: X=0.24540000 Y=0.75000000 Z=0.80810000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.13320000 Y=0.25000000 Z=0.45130000 MULT= 4 ISPLIT= 8 -4: X=0.86680000 Y=0.75000000 Z=0.54870000 -4: X=0.63320000 Y=0.25000000 Z=0.04870000 -4: X=0.36680000 Y=0.75000000 Z=0.95130000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.44220000 Y=0.25000000 Z=0.36320000 MULT= 4 ISPLIT= 8 -5: X=0.55780000 Y=0.75000000 Z=0.63680000 -5: X=0.94220000 Y=0.25000000 Z=0.13680000 -5: X=0.05780000 Y=0.75000000 Z=0.86320000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.27640000 Y=0.25000000 Z=0.71430000 MULT= 4 ISPLIT= 8 -6: X=0.72360000 Y=0.75000000 Z=0.28570000 -6: X=0.77640000 Y=0.25000000 Z=0.78570000 -6: X=0.22360000 Y=0.75000000 Z=0.21430000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000