P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 11.200596 15.513329 10.805643 90.000000 90.000000 90.000000 ATOM -1: X=0.05420000 Y=0.25000000 Z=0.48510000 MULT= 4 ISPLIT=15 -1: X=0.94580000 Y=0.75000000 Z=0.51490000 -1: X=0.55420000 Y=0.25000000 Z=0.01490000 -1: X=0.44580000 Y=0.75000000 Z=0.98510000 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 -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT=15 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.00000 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=0.45640000 Y=0.25000000 Z=0.61300000 MULT= 4 ISPLIT=15 -3: X=0.54360000 Y=0.75000000 Z=0.38700000 -3: X=0.95640000 Y=0.25000000 Z=0.88700000 -3: X=0.04360000 Y=0.75000000 Z=0.11300000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.29040000 Y=0.07080000 Z=0.20370000 MULT= 8 ISPLIT=15 -4: X=0.70960000 Y=0.92920000 Z=0.79630000 -4: X=0.79040000 Y=0.07080000 Z=0.29630000 -4: X=0.20960000 Y=0.92920000 Z=0.70370000 -4: X=0.20960000 Y=0.57080000 Z=0.70370000 -4: X=0.79040000 Y=0.42920000 Z=0.29630000 -4: X=0.70960000 Y=0.57080000 Z=0.79630000 -4: X=0.29040000 Y=0.42920000 Z=0.20370000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000