F LATTICE,NONEQUIV.ATOMS 7 69 Fmmm MODE OF CALC=RELA unit=bohr 19.068093 29.075137 33.236881 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.16668000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.00000000 Z=0.83332000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33384000 Y=0.00000000 Z=0.16115000 MULT= 4 ISPLIT=15 -2: X=0.66616000 Y=0.00000000 Z=0.83885000 -2: X=0.33384000 Y=0.00000000 Z=0.83885000 -2: X=0.66616000 Y=0.00000000 Z=0.16115000 Pt NPT= 781 R0=.000005000 RMT= 2.00000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.16767000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -3: X=0.83233000 Y=0.00000000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.00000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT=15 -4: X=0.75000000 Y=0.75000000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.31225000 Z=0.00000000 MULT= 2 ISPLIT=15 -5: X=0.00000000 Y=0.68775000 Z=0.00000000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.19178000 Y=0.11070000 Z=0.09954000 MULT= 8 ISPLIT=15 -6: X=0.80822000 Y=0.88930000 Z=0.90046000 -6: X=0.19178000 Y=0.11070000 Z=0.90046000 -6: X=0.80822000 Y=0.88930000 Z=0.09954000 -6: X=0.80822000 Y=0.11070000 Z=0.09954000 -6: X=0.19178000 Y=0.88930000 Z=0.90046000 -6: X=0.80822000 Y=0.11070000 Z=0.90046000 -6: X=0.19178000 Y=0.88930000 Z=0.09954000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.10822000 Z=0.30033000 MULT= 4 ISPLIT=15 -7: X=0.00000000 Y=0.89178000 Z=0.69967000 -7: X=0.00000000 Y=0.10822000 Z=0.69967000 -7: X=0.00000000 Y=0.89178000 Z=0.30033000 Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000