CXZ LATTICE,NONEQUIV.ATOMS 9 12 B2/m MODE OF CALC=RELA unit=bohr 34.973162 25.331779 7.397522 90.000000 90.000000 66.720000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Pt NPT= 781 R0=.000005000 RMT= 2.50000 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 -2: X=0.44699000 Y=0.15750000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.55301000 Y=0.84250000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 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=0.65318000 Y=0.62677000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.34682000 Y=0.37323000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 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=0.60454000 Y=0.02106000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.39546000 Y=0.97894000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.82346000 Y=0.22956000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.17654000 Y=0.77044000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.98406000 Y=0.28143000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.01594000 Y=0.71857000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.81730000 Y=0.53018000 Z=0.00000000 MULT= 2 ISPLIT= 8 -7: X=0.18270000 Y=0.46982000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 8 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.18443000 Y=0.17349000 Z=0.00000000 MULT= 2 ISPLIT= 8 -9: X=0.81557000 Y=0.82651000 Z=0.00000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000