P LATTICE,NONEQUIV.ATOMS 4 136 P42/mnm MODE OF CALC=RELA unit=bohr 8.616017 8.616017 16.950843 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 1.92 Z: 52.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.33480000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.66520000 -2: X=0.50000000 Y=0.50000000 Z=0.83480000 -2: X=0.50000000 Y=0.50000000 Z=0.16520000 Ga NPT= 781 R0=.000050000 RMT= 1.95 Z: 31.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.29700000 Y=0.29700000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.70300000 Y=0.70300000 Z=0.00000000 -3: X=0.20300000 Y=0.79700000 Z=0.50000000 -3: X=0.79700000 Y=0.20300000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.66 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.30900000 Y=0.30900000 Z=0.33790000 MULT= 8 ISPLIT= 8 -4: X=0.69100000 Y=0.69100000 Z=0.66210000 -4: X=0.19100000 Y=0.80900000 Z=0.83790000 -4: X=0.80900000 Y=0.19100000 Z=0.16210000 -4: X=0.69100000 Y=0.69100000 Z=0.33790000 -4: X=0.30900000 Y=0.30900000 Z=0.66210000 -4: X=0.80900000 Y=0.19100000 Z=0.83790000 -4: X=0.19100000 Y=0.80900000 Z=0.16210000 O NPT= 781 R0=.000100000 RMT= 1.66 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000