P LATTICE,NONEQUIV.ATOMS 10 26 Pmc21 MODE OF CALC=RELA unit=bohr 12.217079 13.086165 22.899701 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.22140000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.77860000 Z=0.50000000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.50000000 Y=0.01410000 Z=0.34090000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.98590000 Z=0.84090000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.25110000 Y=0.21460000 Z=0.61290000 MULT= 4 ISPLIT= 8 -3: X=0.74890000 Y=0.78540000 Z=0.11290000 -3: X=0.74890000 Y=0.21460000 Z=0.61290000 -3: X=0.25110000 Y=0.78540000 Z=0.11290000 P NPT= 781 R0=.000100000 RMT= 2.00 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25100000 Y=0.59630000 Z=0.26180000 MULT= 4 ISPLIT= 8 -4: X=0.74900000 Y=0.40370000 Z=0.76180000 -4: X=0.74900000 Y=0.59630000 Z=0.26180000 -4: X=0.25100000 Y=0.40370000 Z=0.76180000 P NPT= 781 R0=.000100000 RMT= 2.00 Z: 15.00000 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=0.38540000 Z=0.22780000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.61460000 Z=0.72780000 P NPT= 781 R0=.000100000 RMT= 2.00 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.17140000 Z=0.35400000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.82860000 Z=0.85400000 P NPT= 781 R0=.000100000 RMT= 2.00 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.34350000 Z=0.50870000 MULT= 2 ISPLIT= 8 -7: X=0.00000000 Y=0.65650000 Z=0.00870000 P NPT= 781 R0=.000100000 RMT= 2.00 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.50000000 Y=0.33720000 Z=0.50890000 MULT= 2 ISPLIT= 8 -8: X=0.50000000 Y=0.66280000 Z=0.00890000 P NPT= 781 R0=.000100000 RMT= 2.00 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -9: X=0.50000000 Y=0.38800000 Z=0.21820000 MULT= 2 ISPLIT= 8 -9: X=0.50000000 Y=0.61200000 Z=0.71820000 P NPT= 781 R0=.000100000 RMT= 2.00 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -10: X=0.50000000 Y=0.35480000 Z=0.04380000 MULT= 2 ISPLIT= 8 -10: X=0.50000000 Y=0.64520000 Z=0.54380000 P NPT= 781 R0=.000100000 RMT= 2.00 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000