P LATTICE,NONEQUIV.ATOMS 7 11 P21/m MODE OF CALC=RELA unit=bohr 32.635570 10.884823 18.576008 90.000000 90.000000 93.630000 ATOM -1: X=0.44897000 Y=0.20436000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.55103000 Y=0.79564000 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 -2: X=0.73453000 Y=0.87799000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.26547000 Y=0.12201000 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 -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 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=0.25026000 Y=0.61581000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.74974000 Y=0.38419000 Z=0.75000000 Li NPT= 781 R0=.000100000 RMT= 2.33 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.63613000 Y=0.33294000 Z=0.00019000 MULT= 4 ISPLIT= 8 -5: X=0.36387000 Y=0.66706000 Z=0.99981000 -5: X=0.36387000 Y=0.66706000 Z=0.50019000 -5: X=0.63613000 Y=0.33294000 Z=0.49981000 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 -6: X=0.18474000 Y=0.08631000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.81526000 Y=0.91369000 Z=0.75000000 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 -7: X=0.90995000 Y=0.45851000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.09005000 Y=0.54149000 Z=0.75000000 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