B LATTICE,NONEQUIV.ATOMS 3 82 I-4 MODE OF CALC=RELA unit=bohr 18.727186 18.727186 10.317905 90.000000 90.000000 90.000000 ATOM -1: X=0.18700000 Y=0.50100000 Z=0.00400000 MULT= 4 ISPLIT= 8 -1: X=0.50100000 Y=0.81300000 Z=0.99600000 -1: X=0.81300000 Y=0.49900000 Z=0.00400000 -1: X=0.49900000 Y=0.18700000 Z=0.99600000 K NPT= 781 R0=.000050000 RMT= 2.48 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.14700000 Y=0.14700000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.14700000 Y=0.85300000 Z=0.00000000 -2: X=0.85300000 Y=0.85300000 Z=0.00000000 -2: X=0.85300000 Y=0.14700000 Z=0.00000000 Ag NPT= 781 R0=.000010000 RMT= 2.18 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00200000 Y=0.30900000 Z=0.00100000 MULT= 4 ISPLIT= 8 -3: X=0.30900000 Y=0.99800000 Z=0.99900000 -3: X=0.99800000 Y=0.69100000 Z=0.00100000 -3: X=0.69100000 Y=0.00200000 Z=0.99900000 O NPT= 781 R0=.000100000 RMT= 1.87 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000