H LATTICE,NONEQUIV.ATOMS 9 173 P63 MODE OF CALC=RELA unit=bohr 18.453743 18.453743 22.786507 90.000000 90.000000120.000000 ATOM -1: X=0.33938000 Y=0.25638000 Z=0.36686000 MULT= 6 ISPLIT= 8 -1: X=0.08300000 Y=0.33938000 Z=0.86686000 -1: X=0.74362000 Y=0.08300000 Z=0.36686000 -1: X=0.66062000 Y=0.74362000 Z=0.86686000 -1: X=0.91700000 Y=0.66062000 Z=0.36686000 -1: X=0.25638000 Y=0.91700000 Z=0.86686000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.54849000 MULT= 2 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.04849000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 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=0.11100000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.61100000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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=0.11847000 Y=0.44669000 Z=0.20162000 MULT= 6 ISPLIT= 8 -4: X=0.67178000 Y=0.11847000 Z=0.70162000 -4: X=0.55331000 Y=0.67178000 Z=0.20162000 -4: X=0.88153000 Y=0.55331000 Z=0.70162000 -4: X=0.32822000 Y=0.88153000 Z=0.20162000 -4: X=0.44669000 Y=0.32822000 Z=0.70162000 Ge NPT= 781 R0=.000050000 RMT= 2.17 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33800000 Y=0.45230000 Z=0.13620000 MULT= 6 ISPLIT= 8 -5: X=0.88570000 Y=0.33800000 Z=0.63620000 -5: X=0.54770000 Y=0.88570000 Z=0.13620000 -5: X=0.66200000 Y=0.54770000 Z=0.63620000 -5: X=0.11430000 Y=0.66200000 Z=0.13620000 -5: X=0.45230000 Y=0.11430000 Z=0.63620000 S NPT= 781 R0=.000100000 RMT= 1.87 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.08810000 Y=0.42310000 Z=0.37850000 MULT= 6 ISPLIT= 8 -6: X=0.66500000 Y=0.08810000 Z=0.87850000 -6: X=0.57690000 Y=0.66500000 Z=0.37850000 -6: X=0.91190000 Y=0.57690000 Z=0.87850000 -6: X=0.33500000 Y=0.91190000 Z=0.37850000 -6: X=0.42310000 Y=0.33500000 Z=0.87850000 S NPT= 781 R0=.000100000 RMT= 1.87 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.31640000 Y=0.06710000 Z=0.11050000 MULT= 6 ISPLIT= 8 -7: X=0.24930000 Y=0.31640000 Z=0.61050000 -7: X=0.93290000 Y=0.24930000 Z=0.11050000 -7: X=0.68360000 Y=0.93290000 Z=0.61050000 -7: X=0.75070000 Y=0.68360000 Z=0.11050000 -7: X=0.06710000 Y=0.75070000 Z=0.61050000 S NPT= 781 R0=.000100000 RMT= 1.87 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.33333333 Y=0.66666667 Z=0.80430000 MULT= 2 ISPLIT= 4 -8: X=0.66666666 Y=0.33333333 Z=0.30430000 S NPT= 781 R0=.000100000 RMT= 1.87 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.00000000 Z=0.36010000 MULT= 2 ISPLIT= 4 -9: X=0.00000000 Y=0.00000000 Z=0.86010000 Cl NPT= 781 R0=.000100000 RMT= 2.50000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000