R LATTICE,NONEQUIV.ATOMS 11 148 R-3 MODE OF CALC=RELA unit=bohr 26.541204 26.541204 28.417699 90.000000 90.000000120.000000 ATOM -1: X=0.19800000 Y=0.19800000 Z=0.19800000 MULT= 2 ISPLIT=15 -1: X=0.80200000 Y=0.80200000 Z=0.80200000 Mo NPT= 781 R0=.000010000 RMT= 2.00000 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.11200000 Y=0.38700000 Z=0.70800000 MULT= 6 ISPLIT=15 -2: X=0.88800000 Y=0.61300000 Z=0.29200000 -2: X=0.38700000 Y=0.70800000 Z=0.11200000 -2: X=0.61300000 Y=0.29200000 Z=0.88800000 -2: X=0.70800000 Y=0.11200000 Z=0.38700000 -2: X=0.29200000 Y=0.88800000 Z=0.61300000 Mo NPT= 781 R0=.000010000 RMT= 2.00000 Z: 42.00000 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= 1 ISPLIT=15 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT=15 Ga NPT= 781 R0=.000050000 RMT= 2.00000 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 -5: X=0.50000000 Y=0.50000000 Z=0.00000000 MULT= 3 ISPLIT=15 -5: X=0.50000000 Y=0.00000000 Z=0.50000000 -5: X=0.00000000 Y=0.50000000 Z=0.50000000 Ga NPT= 781 R0=.000050000 RMT= 2.00000 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 -6: X=0.38900000 Y=0.36600000 Z=0.73400000 MULT= 6 ISPLIT=15 -6: X=0.61100000 Y=0.63400000 Z=0.26600000 -6: X=0.36600000 Y=0.73400000 Z=0.38900000 -6: X=0.63400000 Y=0.26600000 Z=0.61100000 -6: X=0.73400000 Y=0.38900000 Z=0.36600000 -6: X=0.26600000 Y=0.61100000 Z=0.63400000 Ga NPT= 781 R0=.000050000 RMT= 2.00000 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 -7: X=0.46100000 Y=0.22200000 Z=0.32500000 MULT= 6 ISPLIT=15 -7: X=0.53900000 Y=0.77800000 Z=0.67500000 -7: X=0.22200000 Y=0.32500000 Z=0.46100000 -7: X=0.77800000 Y=0.67500000 Z=0.53900000 -7: X=0.32500000 Y=0.46100000 Z=0.22200000 -7: X=0.67500000 Y=0.53900000 Z=0.77800000 Ga NPT= 781 R0=.000050000 RMT= 2.00000 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 -8: X=0.55100000 Y=0.92600000 Z=0.22200000 MULT= 6 ISPLIT=15 -8: X=0.44900000 Y=0.07400000 Z=0.77800000 -8: X=0.92600000 Y=0.22200000 Z=0.55100000 -8: X=0.07400000 Y=0.77800000 Z=0.44900000 -8: X=0.22200000 Y=0.55100000 Z=0.92600000 -8: X=0.77800000 Y=0.44900000 Z=0.07400000 Ga NPT= 781 R0=.000050000 RMT= 2.00000 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 -9: X=0.40100000 Y=0.21300000 Z=0.03100000 MULT= 6 ISPLIT=15 -9: X=0.59900000 Y=0.78700000 Z=0.96900000 -9: X=0.21300000 Y=0.03100000 Z=0.40100000 -9: X=0.78700000 Y=0.96900000 Z=0.59900000 -9: X=0.03100000 Y=0.40100000 Z=0.21300000 -9: X=0.96900000 Y=0.59900000 Z=0.78700000 Ga NPT= 781 R0=.000050000 RMT= 2.00000 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 -10: X=0.12600000 Y=0.26100000 Z=0.94300000 MULT= 6 ISPLIT=15 -10: X=0.87400000 Y=0.73900000 Z=0.05700000 -10: X=0.26100000 Y=0.94300000 Z=0.12600000 -10: X=0.73900000 Y=0.05700000 Z=0.87400000 -10: X=0.94300000 Y=0.12600000 Z=0.26100000 -10: X=0.05700000 Y=0.87400000 Z=0.73900000 Ga NPT= 781 R0=.000050000 RMT= 2.00000 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 -11: X=0.32100000 Y=0.82400000 Z=0.87600000 MULT= 6 ISPLIT=15 -11: X=0.67900000 Y=0.17600000 Z=0.12400000 -11: X=0.82400000 Y=0.87600000 Z=0.32100000 -11: X=0.17600000 Y=0.12400000 Z=0.67900000 -11: X=0.87600000 Y=0.32100000 Z=0.82400000 -11: X=0.12400000 Y=0.67900000 Z=0.17600000 Ga NPT= 781 R0=.000050000 RMT= 2.00000 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000