H LATTICE,NONEQUIV.ATOMS 20 174 P-6 MODE OF CALC=RELA unit=bohr 27.127019 27.127019 6.313575 90.000000 90.000000120.000000 ATOM -1: X=0.19983000 Y=0.44197000 Z=0.50000000 MULT= 3 ISPLIT= 8 -1: X=0.24214000 Y=0.80017000 Z=0.50000000 -1: X=0.55803000 Y=0.75786000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.22 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.52563000 Y=0.11437000 Z=0.50000000 MULT= 3 ISPLIT= 8 -2: X=0.58874000 Y=0.47437000 Z=0.50000000 -2: X=0.88563000 Y=0.41126000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.22 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.21243000 Y=0.08787000 Z=0.50000000 MULT= 3 ISPLIT= 8 -3: X=0.87544000 Y=0.78757000 Z=0.50000000 -3: X=0.91213000 Y=0.12456000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.22 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.13 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.24653000 Y=0.57467000 Z=0.00000000 MULT= 3 ISPLIT= 8 -5: X=0.32814000 Y=0.75347000 Z=0.00000000 -5: X=0.42533000 Y=0.67186000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.25 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.66666667 Y=0.33333333 Z=0.00000000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.13 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.57493000 Y=0.24747000 Z=0.00000000 MULT= 3 ISPLIT= 8 -7: X=0.67254000 Y=0.42507000 Z=0.00000000 -7: X=0.75253000 Y=0.32746000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.25 Z: 8.00000 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=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 C NPT= 781 R0=.000100000 RMT= 1.13 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.09213000 Y=0.08357000 Z=0.00000000 MULT= 3 ISPLIT= 8 -9: X=0.99144000 Y=0.90787000 Z=0.00000000 -9: X=0.91643000 Y=0.00856000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.25 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.34533000 Y=0.34627000 Z=0.50000000 MULT= 3 ISPLIT= 8 -10: X=0.00094000 Y=0.65467000 Z=0.50000000 -10: X=0.65373000 Y=0.99906000 Z=0.50000000 C NPT= 781 R0=.000100000 RMT= 1.13 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.41473000 Y=0.31517000 Z=0.50000000 MULT= 3 ISPLIT= 8 -11: X=0.90044000 Y=0.58527000 Z=0.50000000 -11: X=0.68483000 Y=0.09956000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.25 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.37633000 Y=0.44737000 Z=0.50000000 MULT= 3 ISPLIT= 8 -12: X=0.07104000 Y=0.62367000 Z=0.50000000 -12: X=0.55263000 Y=0.92896000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.25 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.24483000 Y=0.27727000 Z=0.50000000 MULT= 3 ISPLIT= 8 -13: X=0.03244000 Y=0.75517000 Z=0.50000000 -13: X=0.72273000 Y=0.96756000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.25 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.32453000 Y=0.00237000 Z=0.00000000 MULT= 3 ISPLIT= 8 -14: X=0.67784000 Y=0.67547000 Z=0.00000000 -14: X=0.99763000 Y=0.32216000 Z=0.00000000 C NPT= 781 R0=.000100000 RMT= 1.13 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.08053000 Y=0.31277000 Z=0.00000000 MULT= 3 ISPLIT= 8 -15: X=0.23224000 Y=0.91947000 Z=0.00000000 -15: X=0.68723000 Y=0.76776000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.25 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.00763000 Y=0.41507000 Z=0.00000000 MULT= 3 ISPLIT= 8 -16: X=0.40744000 Y=0.99237000 Z=0.00000000 -16: X=0.58493000 Y=0.59256000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.25 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.33353000 Y=0.09477000 Z=0.00000000 MULT= 3 ISPLIT= 8 -17: X=0.76124000 Y=0.66647000 Z=0.00000000 -17: X=0.90523000 Y=0.23876000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.25 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.10783000 Y=0.56757000 Z=0.00000000 MULT= 3 ISPLIT= 8 -18: X=0.45974000 Y=0.89217000 Z=0.00000000 -18: X=0.43243000 Y=0.54026000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 1.58 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 -19: X=0.15223000 Y=0.23377000 Z=0.00000000 MULT= 3 ISPLIT= 8 -19: X=0.08154000 Y=0.84777000 Z=0.00000000 -19: X=0.76623000 Y=0.91846000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 1.58 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 -20: X=0.43953000 Y=0.24667000 Z=0.00000000 MULT= 3 ISPLIT= 8 -20: X=0.80714000 Y=0.56047000 Z=0.00000000 -20: X=0.75333000 Y=0.19286000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 1.58 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000