P LATTICE,NONEQUIV.ATOMS 5 57 Pbcm MODE OF CALC=RELA unit=bohr 11.003875 14.925057 26.201053 90.000000 90.000000 90.000000 ATOM -1: X=0.13980000 Y=0.39390000 Z=0.09970000 MULT= 8 ISPLIT= 8 -1: X=0.86020000 Y=0.60610000 Z=0.90030000 -1: X=0.13980000 Y=0.39390000 Z=0.40030000 -1: X=0.86020000 Y=0.60610000 Z=0.59970000 -1: X=0.86020000 Y=0.89390000 Z=0.09970000 -1: X=0.13980000 Y=0.10610000 Z=0.90030000 -1: X=0.86020000 Y=0.89390000 Z=0.40030000 -1: X=0.13980000 Y=0.10610000 Z=0.59970000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.63380000 Y=0.24310000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.36620000 Y=0.75690000 Z=0.75000000 -2: X=0.36620000 Y=0.74310000 Z=0.25000000 -2: X=0.63380000 Y=0.25690000 Z=0.75000000 Ca NPT= 781 R0=.000050000 RMT= 2.50000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.62580000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.37420000 Y=0.75000000 Z=0.00000000 -3: X=0.62580000 Y=0.25000000 Z=0.50000000 -3: X=0.37420000 Y=0.75000000 Z=0.50000000 Ga NPT= 781 R0=.000050000 RMT= 2.35 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.15010000 Y=0.09390000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.84990000 Y=0.90610000 Z=0.75000000 -4: X=0.84990000 Y=0.59390000 Z=0.25000000 -4: X=0.15010000 Y=0.40610000 Z=0.75000000 Ga NPT= 781 R0=.000050000 RMT= 2.35 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=0.36780000 Y=0.03200000 Z=0.09130000 MULT= 8 ISPLIT= 8 -5: X=0.63220000 Y=0.96800000 Z=0.90870000 -5: X=0.36780000 Y=0.03200000 Z=0.40870000 -5: X=0.63220000 Y=0.96800000 Z=0.59130000 -5: X=0.63220000 Y=0.53200000 Z=0.09130000 -5: X=0.36780000 Y=0.46800000 Z=0.90870000 -5: X=0.63220000 Y=0.53200000 Z=0.40870000 -5: X=0.36780000 Y=0.46800000 Z=0.59130000 Pd NPT= 781 R0=.000010000 RMT= 2.47 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000