P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 18.113025 7.541897 23.513862 90.000000 90.000000 90.000000 ATOM -1: X=0.31391000 Y=0.25000000 Z=0.03364000 MULT= 4 ISPLIT= 8 -1: X=0.68609000 Y=0.75000000 Z=0.96636000 -1: X=0.81391000 Y=0.25000000 Z=0.46636000 -1: X=0.18609000 Y=0.75000000 Z=0.53364000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00108000 Y=0.25000000 Z=0.77053000 MULT= 4 ISPLIT= 8 -2: X=0.99892000 Y=0.75000000 Z=0.22947000 -2: X=0.50108000 Y=0.25000000 Z=0.72947000 -2: X=0.49892000 Y=0.75000000 Z=0.27053000 Cd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 48.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.24185000 Y=0.25000000 Z=0.66805000 MULT= 4 ISPLIT= 8 -3: X=0.75815000 Y=0.75000000 Z=0.33195000 -3: X=0.74185000 Y=0.25000000 Z=0.83195000 -3: X=0.25815000 Y=0.75000000 Z=0.16805000 S NPT= 781 R0=.000100000 RMT= 2.08 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.05007000 Y=0.25000000 Z=0.38898000 MULT= 4 ISPLIT= 8 -4: X=0.94993000 Y=0.75000000 Z=0.61102000 -4: X=0.55007000 Y=0.25000000 Z=0.11102000 -4: X=0.44993000 Y=0.75000000 Z=0.88898000 S NPT= 781 R0=.000100000 RMT= 2.08 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.42705000 Y=0.25000000 Z=0.39474000 MULT= 4 ISPLIT= 8 -5: X=0.57295000 Y=0.75000000 Z=0.60526000 -5: X=0.92705000 Y=0.25000000 Z=0.10526000 -5: X=0.07295000 Y=0.75000000 Z=0.89474000 Cl NPT= 781 R0=.000100000 RMT= 2.27 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000