B LATTICE,NONEQUIV.ATOMS 9 120 I-4c2 MODE OF CALC=RELA unit=bohr 34.020740 34.020740 21.170602 90.000000 90.000000 90.000000 ATOM -1: X=0.70961000 Y=0.20961000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.20961000 Y=0.29039000 Z=0.00000000 -1: X=0.29039000 Y=0.20961000 Z=0.50000000 -1: X=0.29039000 Y=0.79039000 Z=0.00000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00040000 Y=0.20036000 Z=0.24920000 MULT= 8 ISPLIT= 8 -2: X=0.20036000 Y=0.99960000 Z=0.75080000 -2: X=0.99960000 Y=0.20036000 Z=0.74920000 -2: X=0.99960000 Y=0.79964000 Z=0.24920000 -2: X=0.20036000 Y=0.00040000 Z=0.25080000 -2: X=0.79964000 Y=0.00040000 Z=0.75080000 -2: X=0.00040000 Y=0.79964000 Z=0.74920000 -2: X=0.79964000 Y=0.99960000 Z=0.25080000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 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 -3: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.50000000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 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 -4: X=0.12749000 Y=0.62749000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.62749000 Y=0.87251000 Z=0.00000000 -4: X=0.87251000 Y=0.62749000 Z=0.50000000 -4: X=0.87251000 Y=0.37251000 Z=0.00000000 Cd NPT= 781 R0=.000010000 RMT= 2.46 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -5: X=0.00000000 Y=0.00000000 Z=0.50000000 Cd NPT= 781 R0=.000010000 RMT= 2.46 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.32630000 Y=0.17900000 Z=0.19900000 MULT= 8 ISPLIT= 8 -6: X=0.17900000 Y=0.67370000 Z=0.80100000 -6: X=0.67370000 Y=0.17900000 Z=0.69900000 -6: X=0.67370000 Y=0.82100000 Z=0.19900000 -6: X=0.17900000 Y=0.32630000 Z=0.30100000 -6: X=0.82100000 Y=0.32630000 Z=0.80100000 -6: X=0.32630000 Y=0.82100000 Z=0.69900000 -6: X=0.82100000 Y=0.67370000 Z=0.30100000 Br NPT= 781 R0=.000050000 RMT= 2.34 Z: 35.00000 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=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.00000000 Y=0.00000000 Z=0.75000000 Br NPT= 781 R0=.000050000 RMT= 2.34 Z: 35.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.01240000 Y=0.34350000 Z=0.00300000 MULT= 8 ISPLIT= 8 -8: X=0.34350000 Y=0.98760000 Z=0.99700000 -8: X=0.98760000 Y=0.34350000 Z=0.50300000 -8: X=0.98760000 Y=0.65650000 Z=0.00300000 -8: X=0.34350000 Y=0.01240000 Z=0.49700000 -8: X=0.65650000 Y=0.01240000 Z=0.99700000 -8: X=0.01240000 Y=0.65650000 Z=0.50300000 -8: X=0.65650000 Y=0.98760000 Z=0.49700000 Br NPT= 781 R0=.000050000 RMT= 2.34 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.10900000 Y=0.11040000 Z=0.00100000 MULT= 8 ISPLIT= 8 -9: X=0.11040000 Y=0.89100000 Z=0.99900000 -9: X=0.89100000 Y=0.11040000 Z=0.50100000 -9: X=0.89100000 Y=0.88960000 Z=0.00100000 -9: X=0.11040000 Y=0.10900000 Z=0.49900000 -9: X=0.88960000 Y=0.10900000 Z=0.99900000 -9: X=0.10900000 Y=0.88960000 Z=0.50100000 -9: X=0.88960000 Y=0.89100000 Z=0.49900000 Br NPT= 781 R0=.000050000 RMT= 2.34 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000