H LATTICE,NONEQUIV.ATOMS 5 169 P61 MODE OF CALC=RELA unit=bohr 13.076905 13.076905 35.640235 90.000000 90.000000120.000000 ATOM -1: X=0.33100000 Y=0.00100000 Z=0.19300000 MULT= 6 ISPLIT= 8 -1: X=0.33000000 Y=0.33100000 Z=0.35966667 -1: X=0.99900000 Y=0.33000000 Z=0.52633333 -1: X=0.66900000 Y=0.99900000 Z=0.69300000 -1: X=0.67000000 Y=0.66900000 Z=0.85966667 -1: X=0.00100000 Y=0.67000000 Z=0.02633333 Ga NPT= 781 R0=.000050000 RMT= 2.07 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.01400000 Y=0.33500000 Z=0.16700000 MULT= 6 ISPLIT= 8 -2: X=0.67900000 Y=0.01400000 Z=0.33366667 -2: X=0.66500000 Y=0.67900000 Z=0.50033333 -2: X=0.98600000 Y=0.66500000 Z=0.66700000 -2: X=0.32100000 Y=0.98600000 Z=0.83366667 -2: X=0.33500000 Y=0.32100000 Z=0.00033333 In NPT= 781 R0=.000010000 RMT= 2.42 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.04500000 Y=0.37000000 Z=0.30400000 MULT= 6 ISPLIT= 8 -3: X=0.67500000 Y=0.04500000 Z=0.47066667 -3: X=0.63000000 Y=0.67500000 Z=0.63733333 -3: X=0.95500000 Y=0.63000000 Z=0.80400000 -3: X=0.32500000 Y=0.95500000 Z=0.97066667 -3: X=0.37000000 Y=0.32500000 Z=0.13733333 Se NPT= 781 R0=.000050000 RMT= 2.07 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.35800000 Y=0.01900000 Z=0.67100000 MULT= 6 ISPLIT= 8 -4: X=0.33900000 Y=0.35800000 Z=0.83766667 -4: X=0.98100000 Y=0.33900000 Z=0.00433333 -4: X=0.64200000 Y=0.98100000 Z=0.17100000 -4: X=0.66100000 Y=0.64200000 Z=0.33766667 -4: X=0.01900000 Y=0.66100000 Z=0.50433333 Se NPT= 781 R0=.000050000 RMT= 2.07 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.29800000 Y=0.00800000 Z=0.33100000 MULT= 6 ISPLIT= 8 -5: X=0.29000000 Y=0.29800000 Z=0.49766667 -5: X=0.99200000 Y=0.29000000 Z=0.66433333 -5: X=0.70200000 Y=0.99200000 Z=0.83100000 -5: X=0.71000000 Y=0.70200000 Z=0.99766667 -5: X=0.00800000 Y=0.71000000 Z=0.16433333 Se NPT= 781 R0=.000050000 RMT= 2.07 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000